Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9900. 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 19-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents \Cyclohexadiene_OPT_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.95046 -0.66563 0. C -0.5553 -0.66563 0. C 0.14223 0.54212 0. C -0.55542 1.75063 -0.0012 C -1.95025 1.75055 -0.00168 C -2.64785 0.54234 -0.00068 H -2.50022 -1.61795 0.00045 H -0.0058 -1.61815 0.00132 H 1.24191 0.5422 0.00063 H -0.23953 2.29896 0.86161 H -2.26674 2.29908 0.86078 H -3.74745 0.54252 -0.00086 H -2.26615 2.29732 -0.86548 H -0.23894 2.29759 -0.86466 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3952 estimate D2E/DX2 ! ! R2 R(1,6) 1.3948 estimate D2E/DX2 ! ! R3 R(1,7) 1.0996 estimate D2E/DX2 ! ! R4 R(2,3) 1.3947 estimate D2E/DX2 ! ! R5 R(2,8) 1.0997 estimate D2E/DX2 ! ! R6 R(3,4) 1.3954 estimate D2E/DX2 ! ! R7 R(3,9) 1.0997 estimate D2E/DX2 ! ! R8 R(4,5) 1.3948 estimate D2E/DX2 ! ! R9 R(4,10) 1.07 estimate D2E/DX2 ! ! R10 R(4,14) 1.07 estimate D2E/DX2 ! ! R11 R(5,6) 1.3951 estimate D2E/DX2 ! ! R12 R(5,11) 1.07 estimate D2E/DX2 ! ! R13 R(5,13) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.0996 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.9985 estimate D2E/DX2 ! ! A2 A(2,1,7) 119.9972 estimate D2E/DX2 ! ! A3 A(6,1,7) 120.0043 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0086 estimate D2E/DX2 ! ! A5 A(1,2,8) 119.9808 estimate D2E/DX2 ! ! A6 A(3,2,8) 120.0106 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0128 estimate D2E/DX2 ! ! A9 A(4,3,9) 119.993 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A11 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A12 A(3,4,14) 107.1891 estimate D2E/DX2 ! ! A13 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A14 A(5,4,14) 107.1891 estimate D2E/DX2 ! ! A15 A(10,4,14) 107.5441 estimate D2E/DX2 ! ! A16 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A17 A(4,5,11) 107.1866 estimate D2E/DX2 ! ! A18 A(4,5,13) 107.1866 estimate D2E/DX2 ! ! A19 A(6,5,11) 107.1866 estimate D2E/DX2 ! ! A20 A(6,5,13) 107.1866 estimate D2E/DX2 ! ! A21 A(11,5,13) 107.5423 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.008 estimate D2E/DX2 ! ! A24 A(5,6,12) 119.992 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0323 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.9532 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -179.9729 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.052 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0149 estimate D2E/DX2 ! ! D6 D(2,1,6,12) 179.9892 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -179.9798 estimate D2E/DX2 ! ! D8 D(7,1,6,12) -0.0056 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -0.0568 estimate D2E/DX2 ! ! D10 D(1,2,3,9) 179.9619 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D12 D(8,2,3,9) 0.041 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D14 D(2,3,4,10) 122.4278 estimate D2E/DX2 ! ! D15 D(2,3,4,14) -122.3596 estimate D2E/DX2 ! ! D16 D(9,3,4,5) -179.9846 estimate D2E/DX2 ! ! D17 D(9,3,4,10) -57.5909 estimate D2E/DX2 ! ! D18 D(9,3,4,14) 57.6217 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 122.409 estimate D2E/DX2 ! ! D21 D(3,4,5,13) -122.3828 estimate D2E/DX2 ! ! D22 D(10,4,5,6) -122.3806 estimate D2E/DX2 ! ! D23 D(10,4,5,11) 0.0153 estimate D2E/DX2 ! ! D24 D(10,4,5,13) 115.2235 estimate D2E/DX2 ! ! D25 D(14,4,5,6) 122.4068 estimate D2E/DX2 ! ! D26 D(14,4,5,11) -115.1973 estimate D2E/DX2 ! ! D27 D(14,4,5,13) 0.0109 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D29 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -122.4335 estimate D2E/DX2 ! ! D31 D(11,5,6,12) 57.5922 estimate D2E/DX2 ! ! D32 D(13,5,6,1) 122.3583 estimate D2E/DX2 ! ! D33 D(13,5,6,12) -57.616 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.950464 -0.665635 0.000000 2 6 0 -0.555304 -0.665635 0.000000 3 6 0 0.142234 0.542116 0.000000 4 6 0 -0.555420 1.750625 -0.001199 5 6 0 -1.950245 1.750547 -0.001678 6 6 0 -2.647846 0.542341 -0.000682 7 1 0 -2.500223 -1.617952 0.000450 8 1 0 -0.005796 -1.618148 0.001315 9 1 0 1.241914 0.542196 0.000634 10 1 0 -0.239534 2.298959 0.861613 11 1 0 -2.266741 2.299084 0.860782 12 1 0 -3.747450 0.542524 -0.000862 13 1 0 -2.266148 2.297319 -0.865475 14 1 0 -0.238941 2.297589 -0.864664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395160 0.000000 3 C 2.416205 1.394712 0.000000 4 C 2.790065 2.416260 1.395427 0.000000 5 C 2.416183 2.789946 2.416356 1.394825 0.000000 6 C 1.394829 2.416183 2.790080 2.416236 1.395138 7 H 1.099610 2.165553 3.412986 3.889675 3.413102 8 H 2.165414 1.099655 2.165330 3.413316 3.889601 9 H 3.413229 2.165375 1.099680 2.165806 3.413209 10 H 3.529657 3.103370 1.993645 1.070000 1.993129 11 H 3.103311 3.529805 3.103392 1.993097 1.070000 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.102869 3.529183 3.103238 1.993097 1.070000 14 H 3.529540 3.102970 1.993645 1.070000 1.993129 6 7 8 9 10 6 C 0.000000 7 H 2.165331 0.000000 8 H 3.412938 2.494427 0.000000 9 H 3.889760 4.320860 2.494768 0.000000 10 H 3.103100 4.603750 4.017272 2.454015 0.000000 11 H 1.993366 4.017195 4.603831 4.017109 2.027207 12 H 1.099604 2.494641 4.320704 4.989364 4.016766 13 H 1.993366 4.016710 4.603411 4.017101 2.662706 14 H 3.103254 4.603616 4.017122 2.454195 1.726278 11 12 13 14 11 H 0.000000 12 H 2.453657 0.000000 13 H 1.726259 2.453797 0.000000 14 H 2.662544 4.016969 2.027207 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.269069 0.698307 -0.000001 2 6 0 1.269825 -0.696853 0.000354 3 6 0 0.062453 -1.395046 -0.000232 4 6 0 -1.146435 -0.698047 0.000025 5 6 0 -1.147113 0.696778 0.000149 6 6 0 0.060714 1.395034 -0.000261 7 1 0 2.221087 1.248582 0.000011 8 1 0 2.222637 -1.245844 -0.000219 9 1 0 0.062969 -2.494726 -0.000586 10 1 0 -1.694052 -1.014450 -0.863054 11 1 0 -1.695276 1.012757 -0.862739 12 1 0 0.059935 2.494638 -0.000361 13 1 0 -1.694603 1.012604 0.863520 14 1 0 -1.693773 -1.014603 0.863224 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4409645 5.3307359 2.7816654 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 135.4720822710 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.878197145692E-01 A.U. after 14 cycles NFock= 13 Conv=0.44D-08 -V/T= 1.0044 ********************************************************************** 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) Virtual (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 -- -1.14721 -0.98020 -0.96592 -0.79767 -0.77592 Alpha occ. eigenvalues -- -0.64310 -0.61671 -0.57636 -0.54817 -0.50778 Alpha occ. eigenvalues -- -0.49784 -0.46466 -0.42789 -0.42118 -0.40896 Alpha occ. eigenvalues -- -0.30108 Alpha virt. eigenvalues -- 0.01044 0.08065 0.15902 0.16128 0.18878 Alpha virt. eigenvalues -- 0.19402 0.19792 0.20390 0.21589 0.21818 Alpha virt. eigenvalues -- 0.22487 0.23049 0.23385 0.24108 0.24631 Alpha virt. eigenvalues -- 0.25481 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.170479 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.170444 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.126053 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.278414 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.278499 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.126019 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 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 0.859411 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.859414 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863814 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850929 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850896 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863831 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.850880 0.000000 14 H 0.000000 0.850917 Mulliken charges: 1 1 C -0.170479 2 C -0.170444 3 C -0.126053 4 C -0.278414 5 C -0.278499 6 C -0.126019 7 H 0.140589 8 H 0.140586 9 H 0.136186 10 H 0.149071 11 H 0.149104 12 H 0.136169 13 H 0.149120 14 H 0.149083 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029890 2 C -0.029858 3 C 0.010133 4 C 0.019740 5 C 0.019725 6 C 0.010150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0044 Y= -0.0003 Z= -0.0003 Tot= 1.0044 N-N= 1.354720822710D+02 E-N=-2.307085285098D+02 KE=-1.989872513371D+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 -0.075589661 0.027099105 -0.000053159 2 6 0.075550218 0.026970983 0.000124690 3 6 0.025887355 -0.130657094 0.000041560 4 6 0.086131451 0.051980202 0.000003936 5 6 -0.085967113 0.052218230 -0.000063607 6 6 -0.025974835 -0.131008948 0.000060859 7 1 0.003397061 0.005085106 0.000003601 8 1 -0.003385392 0.005102610 -0.000042932 9 1 -0.005406229 -0.000021656 -0.000002945 10 1 0.018356635 0.023325757 0.025066251 11 1 -0.018371503 0.023356363 0.025062838 12 1 0.005354213 -0.000035138 0.000015143 13 1 -0.018356601 0.023299885 -0.025125332 14 1 0.018374400 0.023284597 -0.025090904 ------------------------------------------------------------------- Cartesian Forces: Max 0.131008948 RMS 0.042222315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.156245198 RMS 0.029457305 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04372 0.04619 0.06580 Eigenvalues --- 0.06793 0.11021 0.11026 0.11065 0.13263 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22024 0.22121 0.33718 0.33720 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42148 0.42220 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.13010174D-01 EMin= 2.15195105D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.656 Iteration 1 RMS(Cart)= 0.05739958 RMS(Int)= 0.00073874 Iteration 2 RMS(Cart)= 0.00093947 RMS(Int)= 0.00025316 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00025316 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 0.05926 0.00000 0.06054 0.06010 2.69657 R2 2.63584 -0.03433 0.00000 -0.04234 -0.04257 2.59328 R3 2.07796 -0.00610 0.00000 -0.00889 -0.00889 2.06907 R4 2.63562 -0.03423 0.00000 -0.04223 -0.04246 2.59317 R5 2.07805 -0.00611 0.00000 -0.00890 -0.00890 2.06914 R6 2.63697 0.10208 0.00000 0.11943 0.11964 2.75661 R7 2.07809 -0.00541 0.00000 -0.00788 -0.00788 2.07022 R8 2.63584 0.15625 0.00000 0.18408 0.18453 2.82036 R9 2.02201 0.03759 0.00000 0.05079 0.05079 2.07280 R10 2.02201 0.03759 0.00000 0.05079 0.05079 2.07280 R11 2.63643 0.10240 0.00000 0.11971 0.11991 2.75634 R12 2.02201 0.03761 0.00000 0.05082 0.05082 2.07283 R13 2.02201 0.03761 0.00000 0.05082 0.05082 2.07283 R14 2.07795 -0.00535 0.00000 -0.00780 -0.00780 2.07015 A1 2.09437 0.02000 0.00000 0.02071 0.01995 2.11432 A2 2.09435 -0.01042 0.00000 -0.01135 -0.01097 2.08338 A3 2.09447 -0.00959 0.00000 -0.00936 -0.00898 2.08549 A4 2.09455 0.02000 0.00000 0.02068 0.01992 2.11446 A5 2.09406 -0.01040 0.00000 -0.01129 -0.01091 2.08315 A6 2.09458 -0.00960 0.00000 -0.00938 -0.00900 2.08558 A7 2.09429 0.01116 0.00000 0.02113 0.02103 2.11532 A8 2.09462 -0.00560 0.00000 -0.01062 -0.01057 2.08405 A9 2.09427 -0.00556 0.00000 -0.01051 -0.01046 2.08381 A10 2.09429 -0.03111 0.00000 -0.04178 -0.04091 2.05338 A11 1.87080 0.00725 0.00000 0.00642 0.00648 1.87728 A12 1.87080 0.00726 0.00000 0.00643 0.00648 1.87729 A13 1.87080 0.01331 0.00000 0.02492 0.02466 1.89546 A14 1.87080 0.01329 0.00000 0.02489 0.02463 1.89543 A15 1.87700 -0.00921 0.00000 -0.02120 -0.02143 1.85557 A16 2.09448 -0.03116 0.00000 -0.04183 -0.04097 2.05351 A17 1.87076 0.01331 0.00000 0.02490 0.02464 1.89540 A18 1.87076 0.01330 0.00000 0.02489 0.02463 1.89539 A19 1.87076 0.00728 0.00000 0.00649 0.00654 1.87730 A20 1.87076 0.00727 0.00000 0.00645 0.00651 1.87727 A21 1.87697 -0.00921 0.00000 -0.02121 -0.02144 1.85553 A22 2.09440 0.01111 0.00000 0.02109 0.02099 2.11538 A23 2.09453 -0.00559 0.00000 -0.01063 -0.01058 2.08396 A24 2.09426 -0.00552 0.00000 -0.01046 -0.01041 2.08385 D1 0.00056 -0.00001 0.00000 -0.00008 -0.00008 0.00049 D2 3.14078 0.00002 0.00000 0.00007 0.00007 3.14085 D3 -3.14112 0.00000 0.00000 -0.00004 -0.00004 -3.14116 D4 -0.00091 0.00003 0.00000 0.00011 0.00011 -0.00080 D5 0.00026 0.00002 0.00000 0.00003 0.00003 0.00029 D6 3.14140 0.00002 0.00000 0.00007 0.00007 3.14147 D7 -3.14124 0.00001 0.00000 -0.00001 -0.00001 -3.14125 D8 -0.00010 0.00001 0.00000 0.00003 0.00003 -0.00007 D9 -0.00099 0.00001 0.00000 0.00009 0.00009 -0.00090 D10 3.14093 0.00001 0.00000 0.00005 0.00005 3.14098 D11 -3.14120 -0.00001 0.00000 -0.00006 -0.00006 -3.14126 D12 0.00072 -0.00002 0.00000 -0.00009 -0.00009 0.00062 D13 0.00060 -0.00002 0.00000 -0.00006 -0.00006 0.00054 D14 2.13677 0.00177 0.00000 0.00906 0.00918 2.14595 D15 -2.13558 -0.00179 0.00000 -0.00914 -0.00926 -2.14484 D16 -3.14132 -0.00001 0.00000 -0.00002 -0.00002 -3.14134 D17 -1.00515 0.00178 0.00000 0.00910 0.00922 -0.99593 D18 1.00569 -0.00178 0.00000 -0.00911 -0.00922 0.99646 D19 0.00023 -0.00001 0.00000 -0.00002 -0.00002 0.00021 D20 2.13644 -0.00116 0.00000 0.00011 -0.00001 2.13643 D21 -2.13598 0.00117 0.00000 -0.00010 0.00002 -2.13596 D22 -2.13594 0.00116 0.00000 -0.00013 0.00000 -2.13594 D23 0.00027 0.00000 0.00000 0.00001 0.00001 0.00028 D24 2.01103 0.00234 0.00000 -0.00020 0.00005 2.01108 D25 2.13640 -0.00118 0.00000 0.00006 -0.00006 2.13634 D26 -2.01057 -0.00234 0.00000 0.00020 -0.00005 -2.01063 D27 0.00019 0.00000 0.00000 -0.00002 -0.00002 0.00017 D28 -0.00066 0.00002 0.00000 0.00004 0.00004 -0.00061 D29 3.14138 0.00001 0.00000 0.00001 0.00000 3.14139 D30 -2.13687 -0.00177 0.00000 -0.00907 -0.00918 -2.14605 D31 1.00517 -0.00177 0.00000 -0.00911 -0.00922 0.99595 D32 2.13556 0.00178 0.00000 0.00911 0.00922 2.14478 D33 -1.00559 0.00177 0.00000 0.00907 0.00919 -0.99640 Item Value Threshold Converged? Maximum Force 0.156245 0.000450 NO RMS Force 0.029457 0.000300 NO Maximum Displacement 0.155968 0.001800 NO RMS Displacement 0.057263 0.001200 NO Predicted change in Energy=-5.490135D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.966384 -0.675263 0.000005 2 6 0 -0.539422 -0.675258 0.000073 3 6 0 0.170405 0.499135 0.000031 4 6 0 -0.506580 1.791266 -0.001212 5 6 0 -1.999052 1.791228 -0.001723 6 6 0 -2.676077 0.499281 -0.000679 7 1 0 -2.503352 -1.629457 0.000457 8 1 0 -0.002648 -1.629603 0.001336 9 1 0 1.265411 0.465827 0.000669 10 1 0 -0.156999 2.348876 0.876287 11 1 0 -2.349203 2.349085 0.875413 12 1 0 -3.771049 0.466025 -0.000827 13 1 0 -2.348589 2.347301 -0.880236 14 1 0 -0.156427 2.347492 -0.879361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.426962 0.000000 3 C 2.438253 1.372244 0.000000 4 C 2.866146 2.466743 1.458737 0.000000 5 C 2.466708 2.866021 2.525085 1.492472 0.000000 6 C 1.372303 2.438203 2.846482 2.525063 1.458592 7 H 1.094907 2.183465 3.417584 3.960865 3.457660 8 H 2.183352 1.094944 2.135761 3.457789 3.960774 9 H 3.427330 2.135298 1.095513 2.212859 3.523268 10 H 3.631412 3.171653 2.072814 1.096877 2.115427 11 H 3.171682 3.631553 3.246080 2.115394 1.096894 12 H 2.135264 3.427235 3.941593 3.523212 2.212722 13 H 3.171245 3.630963 3.245908 2.115385 1.096894 14 H 3.631291 3.171294 2.072817 1.096877 2.115407 6 7 8 9 10 6 C 0.000000 7 H 2.135734 0.000000 8 H 3.417510 2.500704 0.000000 9 H 3.941630 4.312052 2.449245 0.000000 10 H 3.245893 4.701019 4.076476 2.517108 0.000000 11 H 2.072717 4.076531 4.701094 4.168606 2.192204 12 H 1.095477 2.449102 4.311903 5.036460 4.168430 13 H 2.072691 4.076049 4.700678 4.168565 2.808637 14 H 3.246013 4.700878 4.076341 2.517287 1.755648 11 12 13 14 11 H 0.000000 12 H 2.517013 0.000000 13 H 1.755649 2.517132 0.000000 14 H 2.808470 4.168601 2.192163 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.276655 0.712988 0.000014 2 6 0 1.276042 -0.713974 0.000322 3 6 0 0.101347 -1.423301 -0.000210 4 6 0 -1.190496 -0.745766 0.000017 5 6 0 -1.189823 0.746707 0.000135 6 6 0 0.102414 1.423181 -0.000250 7 1 0 2.231078 1.249550 0.000039 8 1 0 2.230160 -1.251155 -0.000181 9 1 0 0.134189 -2.518321 -0.000538 10 1 0 -1.747685 -1.095340 -0.877751 11 1 0 -1.746961 1.096864 -0.877455 12 1 0 0.136136 2.518139 -0.000369 13 1 0 -1.746316 1.096712 0.878195 14 1 0 -1.747439 -1.095451 0.877897 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1527187 5.1173993 2.6511794 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 133.4918262914 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\Cyclohexadiene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000005 0.000484 Ang= 0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.405286879268E-01 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0021 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 -0.039676668 0.019108921 -0.000043191 2 6 0.039657884 0.019018696 0.000104994 3 6 -0.003745445 -0.057558210 -0.000011772 4 6 0.023910268 0.016478552 0.000006445 5 6 -0.023863615 0.016586448 -0.000008887 6 6 0.003731137 -0.057699574 0.000010258 7 1 0.003837592 0.001763086 0.000004844 8 1 -0.003828865 0.001780073 -0.000035686 9 1 -0.004396433 0.003867038 -0.000004908 10 1 0.005352242 0.008202240 0.007922131 11 1 -0.005357138 0.008207465 0.007915638 12 1 0.004372744 0.003866590 0.000010058 13 1 -0.005353819 0.008190010 -0.007938000 14 1 0.005360116 0.008188664 -0.007931923 ------------------------------------------------------------------- Cartesian Forces: Max 0.057699574 RMS 0.017573450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040089324 RMS 0.009685064 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.73D-02 DEPred=-5.49D-02 R= 8.61D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0320D-01 Trust test= 8.61D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04483 0.04714 0.06569 Eigenvalues --- 0.06821 0.10772 0.10807 0.10868 0.13044 Eigenvalues --- 0.15929 0.16000 0.16000 0.16000 0.21880 Eigenvalues --- 0.22000 0.22038 0.33628 0.33720 0.33722 Eigenvalues --- 0.33727 0.37230 0.37230 0.37230 0.37644 Eigenvalues --- 0.42299 0.42871 0.44747 0.46432 0.46465 Eigenvalues --- 0.62452 RFO step: Lambda=-5.05140263D-03 EMin= 2.15198122D-02 Quartic linear search produced a step of 0.60894. Iteration 1 RMS(Cart)= 0.03303244 RMS(Int)= 0.00056618 Iteration 2 RMS(Cart)= 0.00059834 RMS(Int)= 0.00033513 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00033513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69657 0.02222 0.03660 0.01448 0.05046 2.74702 R2 2.59328 -0.02490 -0.02592 -0.05033 -0.07657 2.51671 R3 2.06907 -0.00342 -0.00541 -0.00791 -0.01333 2.05575 R4 2.59317 -0.02485 -0.02585 -0.05026 -0.07643 2.51673 R5 2.06914 -0.00343 -0.00542 -0.00795 -0.01337 2.05577 R6 2.75661 0.03166 0.07285 0.00403 0.07715 2.83376 R7 2.07022 -0.00451 -0.00480 -0.01398 -0.01878 2.05144 R8 2.82036 0.04009 0.11237 -0.02242 0.09057 2.91093 R9 2.07280 0.01221 0.03093 0.00570 0.03663 2.10943 R10 2.07280 0.01221 0.03093 0.00571 0.03663 2.10943 R11 2.75634 0.03177 0.07302 0.00405 0.07733 2.83367 R12 2.07283 0.01221 0.03095 0.00568 0.03662 2.10945 R13 2.07283 0.01222 0.03095 0.00568 0.03663 2.10946 R14 2.07015 -0.00449 -0.00475 -0.01394 -0.01869 2.05147 A1 2.11432 0.00433 0.01215 -0.01187 -0.00079 2.11353 A2 2.08338 -0.00473 -0.00668 -0.01810 -0.02425 2.05913 A3 2.08549 0.00040 -0.00547 0.02997 0.02504 2.11053 A4 2.11446 0.00432 0.01213 -0.01198 -0.00092 2.11355 A5 2.08315 -0.00471 -0.00665 -0.01793 -0.02405 2.05910 A6 2.08558 0.00039 -0.00548 0.02991 0.02496 2.11054 A7 2.11532 0.00671 0.01281 0.02663 0.03926 2.15458 A8 2.08405 0.00051 -0.00643 0.02437 0.01803 2.10208 A9 2.08381 -0.00722 -0.00637 -0.05100 -0.05729 2.02653 A10 2.05338 -0.01102 -0.02491 -0.01467 -0.03834 2.01504 A11 1.87728 0.00358 0.00395 0.01406 0.01797 1.89525 A12 1.87729 0.00358 0.00395 0.01405 0.01797 1.89525 A13 1.89546 0.00377 0.01502 0.00002 0.01487 1.91033 A14 1.89543 0.00377 0.01500 -0.00003 0.01479 1.91022 A15 1.85557 -0.00323 -0.01305 -0.01385 -0.02710 1.82847 A16 2.05351 -0.01104 -0.02495 -0.01474 -0.03845 2.01506 A17 1.89540 0.00378 0.01500 0.00005 0.01488 1.91028 A18 1.89539 0.00377 0.01500 0.00000 0.01482 1.91021 A19 1.87730 0.00359 0.00398 0.01412 0.01808 1.89538 A20 1.87727 0.00358 0.00396 0.01401 0.01794 1.89520 A21 1.85553 -0.00323 -0.01305 -0.01385 -0.02711 1.82843 A22 2.11538 0.00670 0.01278 0.02663 0.03923 2.15461 A23 2.08396 0.00051 -0.00644 0.02441 0.01806 2.10201 A24 2.08385 -0.00721 -0.00634 -0.05104 -0.05729 2.02656 D1 0.00049 -0.00001 -0.00005 -0.00075 -0.00079 -0.00030 D2 3.14085 0.00001 0.00004 0.00067 0.00069 3.14154 D3 -3.14116 -0.00001 -0.00002 -0.00043 -0.00045 3.14158 D4 -0.00080 0.00002 0.00007 0.00098 0.00103 0.00023 D5 0.00029 0.00001 0.00002 0.00015 0.00016 0.00045 D6 3.14147 0.00001 0.00004 0.00051 0.00056 -3.14116 D7 -3.14125 0.00000 -0.00001 -0.00016 -0.00018 -3.14143 D8 -0.00007 0.00001 0.00002 0.00020 0.00021 0.00014 D9 -0.00090 0.00002 0.00005 0.00087 0.00093 0.00002 D10 3.14098 0.00001 0.00003 0.00057 0.00061 3.14159 D11 -3.14126 -0.00001 -0.00004 -0.00052 -0.00057 3.14136 D12 0.00062 -0.00001 -0.00006 -0.00081 -0.00089 -0.00026 D13 0.00054 -0.00001 -0.00003 -0.00042 -0.00045 0.00009 D14 2.14595 0.00011 0.00559 0.00076 0.00639 2.15234 D15 -2.14484 -0.00012 -0.00564 -0.00152 -0.00719 -2.15203 D16 -3.14134 0.00000 -0.00001 -0.00011 -0.00013 -3.14148 D17 -0.99593 0.00012 0.00561 0.00107 0.00671 -0.98922 D18 0.99646 -0.00012 -0.00562 -0.00121 -0.00687 0.98959 D19 0.00021 0.00000 -0.00001 -0.00015 -0.00016 0.00004 D20 2.13643 -0.00009 -0.00001 0.00811 0.00804 2.14447 D21 -2.13596 0.00010 0.00002 -0.00821 -0.00814 -2.14409 D22 -2.13594 0.00009 0.00000 -0.00835 -0.00829 -2.14423 D23 0.00028 0.00000 0.00001 -0.00009 -0.00009 0.00019 D24 2.01108 0.00019 0.00003 -0.01642 -0.01626 1.99481 D25 2.13634 -0.00010 -0.00004 0.00801 0.00790 2.14424 D26 -2.01063 -0.00019 -0.00003 0.01627 0.01611 -1.99452 D27 0.00017 0.00000 -0.00001 -0.00006 -0.00007 0.00010 D28 -0.00061 0.00001 0.00003 0.00027 0.00029 -0.00032 D29 3.14139 0.00000 0.00000 -0.00010 -0.00010 3.14129 D30 -2.14605 -0.00011 -0.00559 -0.00094 -0.00658 -2.15263 D31 0.99595 -0.00012 -0.00562 -0.00132 -0.00697 0.98898 D32 2.14478 0.00012 0.00562 0.00133 0.00698 2.15176 D33 -0.99640 0.00011 0.00559 0.00096 0.00659 -0.98982 Item Value Threshold Converged? Maximum Force 0.040089 0.000450 NO RMS Force 0.009685 0.000300 NO Maximum Displacement 0.086686 0.001800 NO RMS Displacement 0.032964 0.001200 NO Predicted change in Energy=-6.742132D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.979742 -0.683536 -0.000035 2 6 0 -0.526080 -0.683592 0.000583 3 6 0 0.161828 0.456789 0.000032 4 6 0 -0.482618 1.810809 -0.001215 5 6 0 -2.023018 1.810838 -0.001716 6 6 0 -2.667531 0.456900 -0.000828 7 1 0 -2.490150 -1.644220 0.000442 8 1 0 -0.015768 -1.644342 0.001268 9 1 0 1.247331 0.444298 0.000506 10 1 0 -0.111127 2.382541 0.882615 11 1 0 -2.395013 2.382771 0.881790 12 1 0 -3.753049 0.444443 -0.000874 13 1 0 -2.394368 2.381100 -0.886576 14 1 0 -0.110664 2.381136 -0.885759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453662 0.000000 3 C 2.426245 1.331799 0.000000 4 C 2.909147 2.494780 1.499561 0.000000 5 C 2.494750 2.909125 2.570409 1.540400 0.000000 6 C 1.331784 2.426219 2.829360 2.570392 1.499516 7 H 1.087855 2.186407 3.383375 3.995924 3.486494 8 H 2.186400 1.087869 2.108623 3.486548 3.995914 9 H 3.418481 2.101696 1.085575 2.204558 3.544378 10 H 3.697516 3.217350 2.135879 1.116261 2.182707 11 H 3.217500 3.697570 3.320293 2.182680 1.116275 12 H 2.101655 3.418449 3.914897 3.544386 2.204551 13 H 3.217121 3.697282 3.320119 2.182633 1.116279 14 H 3.697321 3.217256 2.135882 1.116262 2.182629 6 7 8 9 10 6 C 0.000000 7 H 2.108594 0.000000 8 H 3.383352 2.474383 0.000000 9 H 3.914883 4.281434 2.440868 0.000000 10 H 3.320206 4.759494 4.123306 2.525927 0.000000 11 H 2.135945 4.123406 4.759597 4.219124 2.283886 12 H 1.085589 2.440784 4.281390 5.000381 4.219049 13 H 2.135817 4.123006 4.759222 4.219016 2.888465 14 H 3.320145 4.759286 4.123142 2.526056 1.768375 11 12 13 14 11 H 0.000000 12 H 2.525960 0.000000 13 H 1.768366 2.526088 0.000000 14 H 2.888336 4.219096 2.283705 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.277636 0.726747 0.000115 2 6 0 1.277537 -0.726915 -0.000037 3 6 0 0.137082 -1.414702 -0.000065 4 6 0 -1.216869 -0.770110 0.000026 5 6 0 -1.216734 0.770289 0.000033 6 6 0 0.137273 1.414658 -0.000113 7 1 0 2.238374 1.237053 0.000147 8 1 0 2.238232 -1.237330 0.000114 9 1 0 0.149457 -2.500206 -0.000183 10 1 0 -1.788021 -1.141824 -0.884086 11 1 0 -1.788008 1.142063 -0.883993 12 1 0 0.149846 2.500175 -0.000406 13 1 0 -1.787577 1.141985 0.884373 14 1 0 -1.787856 -1.141720 0.884289 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1027473 4.9903470 2.6049299 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.7919262507 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\Cyclohexadiene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000005 0.000006 -0.000161 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.324022109127E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0016 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 0.000528111 -0.011636460 0.000032446 2 6 -0.000510861 -0.011628313 -0.000025937 3 6 0.005605858 0.010992854 -0.000000432 4 6 0.003568583 0.003220171 -0.000000087 5 6 -0.003558461 0.003256539 -0.000004951 6 6 -0.005634908 0.010989126 -0.000005743 7 1 0.001537545 -0.002087915 -0.000000667 8 1 -0.001538329 -0.002080121 0.000010775 9 1 0.002426977 0.003158731 -0.000001863 10 1 -0.001289852 -0.001835776 -0.001730262 11 1 0.001288226 -0.001846208 -0.001732926 12 1 -0.002424088 0.003163540 -0.000009725 13 1 0.001283984 -0.001833044 0.001736368 14 1 -0.001282785 -0.001833124 0.001733004 ------------------------------------------------------------------- Cartesian Forces: Max 0.011636460 RMS 0.004081376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015796404 RMS 0.003083441 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -8.13D-03 DEPred=-6.74D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4262D-01 Trust test= 1.21D+00 RLast= 2.48D-01 DXMaxT set to 7.43D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04582 0.04780 0.06573 Eigenvalues --- 0.06813 0.10526 0.10566 0.10616 0.12855 Eigenvalues --- 0.14597 0.16000 0.16000 0.16001 0.21670 Eigenvalues --- 0.21951 0.22000 0.33716 0.33722 0.33724 Eigenvalues --- 0.33834 0.37230 0.37230 0.37230 0.37739 Eigenvalues --- 0.42250 0.42886 0.46302 0.46459 0.49642 Eigenvalues --- 0.53115 RFO step: Lambda=-1.26708291D-03 EMin= 2.15206234D-02 Quartic linear search produced a step of -0.11009. Iteration 1 RMS(Cart)= 0.01257551 RMS(Int)= 0.00009703 Iteration 2 RMS(Cart)= 0.00009975 RMS(Int)= 0.00002540 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74702 0.00576 -0.00555 0.02007 0.01457 2.76159 R2 2.51671 0.01580 0.00843 0.02007 0.02852 2.54523 R3 2.05575 0.00112 0.00147 0.00105 0.00252 2.05827 R4 2.51673 0.01577 0.00841 0.02003 0.02846 2.54520 R5 2.05577 0.00112 0.00147 0.00103 0.00250 2.05828 R6 2.83376 -0.00031 -0.00849 0.01119 0.00267 2.83643 R7 2.05144 0.00239 0.00207 0.00370 0.00577 2.05721 R8 2.91093 0.00122 -0.00997 0.01636 0.00634 2.91727 R9 2.10943 -0.00274 -0.00403 -0.00085 -0.00488 2.10455 R10 2.10943 -0.00274 -0.00403 -0.00084 -0.00488 2.10455 R11 2.83367 -0.00029 -0.00851 0.01126 0.00272 2.83640 R12 2.10945 -0.00275 -0.00403 -0.00087 -0.00490 2.10456 R13 2.10946 -0.00274 -0.00403 -0.00085 -0.00488 2.10458 R14 2.05147 0.00239 0.00206 0.00371 0.00577 2.05723 A1 2.11353 -0.00188 0.00009 -0.00333 -0.00317 2.11036 A2 2.05913 -0.00146 0.00267 -0.01495 -0.01232 2.04681 A3 2.11053 0.00334 -0.00276 0.01828 0.01548 2.12601 A4 2.11355 -0.00188 0.00010 -0.00336 -0.00317 2.11037 A5 2.05910 -0.00146 0.00265 -0.01490 -0.01229 2.04681 A6 2.11054 0.00334 -0.00275 0.01826 0.01547 2.12601 A7 2.15458 -0.00065 -0.00432 0.00329 -0.00102 2.15356 A8 2.10208 0.00359 -0.00198 0.02148 0.01949 2.12157 A9 2.02653 -0.00294 0.00631 -0.02477 -0.01847 2.00805 A10 2.01504 0.00254 0.00422 0.00009 0.00422 2.01926 A11 1.89525 -0.00082 -0.00198 0.00035 -0.00161 1.89364 A12 1.89525 -0.00082 -0.00198 0.00030 -0.00166 1.89360 A13 1.91033 -0.00092 -0.00164 -0.00093 -0.00256 1.90777 A14 1.91022 -0.00091 -0.00163 -0.00089 -0.00251 1.90771 A15 1.82847 0.00077 0.00298 0.00122 0.00421 1.83268 A16 2.01506 0.00253 0.00423 0.00005 0.00419 2.01926 A17 1.91028 -0.00091 -0.00164 -0.00090 -0.00252 1.90775 A18 1.91021 -0.00091 -0.00163 -0.00089 -0.00251 1.90770 A19 1.89538 -0.00082 -0.00199 0.00029 -0.00169 1.89369 A20 1.89520 -0.00082 -0.00197 0.00035 -0.00161 1.89360 A21 1.82843 0.00077 0.00298 0.00123 0.00422 1.83265 A22 2.15461 -0.00066 -0.00432 0.00326 -0.00105 2.15357 A23 2.10201 0.00360 -0.00199 0.02153 0.01953 2.12154 A24 2.02656 -0.00294 0.00631 -0.02479 -0.01848 2.00807 D1 -0.00030 0.00001 0.00009 0.00023 0.00032 0.00002 D2 3.14154 0.00000 -0.00008 0.00004 -0.00003 3.14151 D3 3.14158 0.00000 0.00005 0.00003 0.00008 -3.14153 D4 0.00023 -0.00001 -0.00011 -0.00016 -0.00027 -0.00003 D5 0.00045 -0.00001 -0.00002 -0.00024 -0.00026 0.00020 D6 -3.14116 -0.00001 -0.00006 -0.00019 -0.00025 -3.14141 D7 -3.14143 0.00000 0.00002 -0.00004 -0.00001 -3.14144 D8 0.00014 0.00000 -0.00002 0.00001 -0.00001 0.00013 D9 0.00002 0.00000 -0.00010 -0.00007 -0.00017 -0.00015 D10 3.14159 -0.00001 -0.00007 -0.00012 -0.00019 3.14140 D11 3.14136 0.00000 0.00006 0.00012 0.00019 3.14155 D12 -0.00026 0.00000 0.00010 0.00007 0.00018 -0.00009 D13 0.00009 0.00000 0.00005 -0.00007 -0.00002 0.00007 D14 2.15234 -0.00004 -0.00070 -0.00096 -0.00166 2.15068 D15 -2.15203 0.00003 0.00079 0.00081 0.00160 -2.15043 D16 -3.14148 0.00000 0.00001 -0.00002 -0.00001 -3.14148 D17 -0.98922 -0.00004 -0.00074 -0.00092 -0.00165 -0.99088 D18 0.98959 0.00003 0.00076 0.00085 0.00161 0.99120 D19 0.00004 0.00000 0.00002 0.00006 0.00008 0.00012 D20 2.14447 0.00004 -0.00089 -0.00023 -0.00112 2.14335 D21 -2.14409 -0.00004 0.00090 0.00026 0.00116 -2.14293 D22 -2.14423 -0.00004 0.00091 0.00028 0.00119 -2.14304 D23 0.00019 0.00000 0.00001 -0.00002 -0.00001 0.00018 D24 1.99481 -0.00007 0.00179 0.00048 0.00228 1.99709 D25 2.14424 0.00004 -0.00087 -0.00018 -0.00105 2.14319 D26 -1.99452 0.00007 -0.00177 -0.00048 -0.00226 -1.99678 D27 0.00010 0.00000 0.00001 0.00002 0.00003 0.00013 D28 -0.00032 0.00000 -0.00003 0.00009 0.00006 -0.00026 D29 3.14129 0.00000 0.00001 0.00005 0.00006 3.14135 D30 -2.15263 0.00004 0.00072 0.00101 0.00173 -2.15090 D31 0.98898 0.00004 0.00077 0.00096 0.00173 0.99071 D32 2.15176 -0.00003 -0.00077 -0.00077 -0.00153 2.15023 D33 -0.98982 -0.00003 -0.00073 -0.00081 -0.00153 -0.99135 Item Value Threshold Converged? Maximum Force 0.015796 0.000450 NO RMS Force 0.003083 0.000300 NO Maximum Displacement 0.052265 0.001800 NO RMS Displacement 0.012563 0.001200 NO Predicted change in Energy=-7.627690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983592 -0.695666 0.000069 2 6 0 -0.522220 -0.695716 0.000478 3 6 0 0.169799 0.459769 -0.000024 4 6 0 -0.480942 1.812346 -0.001207 5 6 0 -2.024694 1.812400 -0.001738 6 6 0 -2.675527 0.459888 -0.000837 7 1 0 -2.482735 -1.663752 0.000573 8 1 0 -0.023145 -1.663840 0.001294 9 1 0 1.258359 0.471923 0.000449 10 1 0 -0.113012 2.382228 0.882049 11 1 0 -2.393182 2.382477 0.881166 12 1 0 -3.764098 0.472100 -0.000978 13 1 0 -2.392519 2.380876 -0.885966 14 1 0 -0.112460 2.380901 -0.885093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461372 0.000000 3 C 2.443792 1.346862 0.000000 4 C 2.923710 2.508402 1.500976 0.000000 5 C 2.508404 2.923710 2.577870 1.543753 0.000000 6 C 1.346878 2.443798 2.845325 2.577857 1.500958 7 H 1.089189 2.186484 3.397834 4.011288 3.506200 8 H 2.186484 1.089193 2.132356 3.506201 4.011291 9 H 3.445797 2.129283 1.088629 2.195883 3.546171 10 H 3.708152 3.227748 2.133983 1.113678 2.181814 11 H 3.227857 3.708285 3.322976 2.181810 1.113683 12 H 2.129292 3.445804 3.933916 3.546177 2.195890 13 H 3.227599 3.707994 3.322803 2.181777 1.113695 14 H 3.708087 3.227648 2.133955 1.113682 2.181776 6 7 8 9 10 6 C 0.000000 7 H 2.132373 0.000000 8 H 3.397845 2.459591 0.000000 9 H 3.933905 4.307772 2.490730 0.000000 10 H 3.322855 4.771011 4.141796 2.511403 0.000000 11 H 2.134009 4.141911 4.771156 4.214218 2.280170 12 H 1.088640 2.490734 4.307781 5.022458 4.214114 13 H 2.133950 4.141630 4.770837 4.214113 2.884793 14 H 3.322877 4.770935 4.141689 2.511479 1.767142 11 12 13 14 11 H 0.000000 12 H 2.511400 0.000000 13 H 1.767132 2.511545 0.000000 14 H 2.884677 4.214219 2.280059 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.287921 0.730805 0.000026 2 6 0 1.288054 -0.730567 0.000054 3 6 0 0.132608 -1.422651 -0.000050 4 6 0 -1.220006 -0.771988 -0.000013 5 6 0 -1.220148 0.771765 0.000058 6 6 0 0.132328 1.422674 -0.000087 7 1 0 2.255978 1.230003 0.000054 8 1 0 2.256206 -1.229588 0.000067 9 1 0 0.120517 -2.511213 -0.000207 10 1 0 -1.789246 -1.140214 -0.883559 11 1 0 -1.789625 1.139956 -0.883357 12 1 0 0.120053 2.511245 -0.000280 13 1 0 -1.789267 1.139821 0.883775 14 1 0 -1.789162 -1.140237 0.883583 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0621707 4.9434064 2.5814544 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.4656534265 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\Cyclohexadiene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000002 -0.000082 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.318394990305E-01 A.U. after 10 cycles NFock= 9 Conv=0.68D-08 -V/T= 1.0016 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 -0.003041702 0.005636897 -0.000005365 2 6 0.003034208 0.005618515 -0.000000012 3 6 -0.004313540 -0.004588830 0.000004273 4 6 0.000819902 0.000150997 -0.000001449 5 6 -0.000816911 0.000164774 -0.000004554 6 6 0.004312875 -0.004613484 0.000005974 7 1 0.000819759 0.000727954 0.000001666 8 1 -0.000820659 0.000727778 -0.000001434 9 1 -0.000293457 0.000373267 -0.000003874 10 1 -0.000851733 -0.001142848 -0.000874563 11 1 0.000852105 -0.001146887 -0.000874845 12 1 0.000298995 0.000374264 -0.000003165 13 1 0.000849689 -0.001143101 0.000880359 14 1 -0.000849531 -0.001139296 0.000876990 ------------------------------------------------------------------- Cartesian Forces: Max 0.005636897 RMS 0.002051684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007148119 RMS 0.001384180 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -5.63D-04 DEPred=-7.63D-04 R= 7.38D-01 TightC=F SS= 1.41D+00 RLast= 6.68D-02 DXNew= 1.2489D+00 2.0031D-01 Trust test= 7.38D-01 RLast= 6.68D-02 DXMaxT set to 7.43D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04576 0.04774 0.06577 Eigenvalues --- 0.06768 0.10549 0.10581 0.10650 0.12877 Eigenvalues --- 0.12958 0.16000 0.16000 0.16005 0.21668 Eigenvalues --- 0.21963 0.22000 0.33641 0.33722 0.33723 Eigenvalues --- 0.33849 0.36991 0.37230 0.37230 0.37230 Eigenvalues --- 0.42287 0.43339 0.46174 0.46458 0.50369 Eigenvalues --- 0.79053 RFO step: Lambda=-1.18101852D-04 EMin= 2.15208918D-02 Quartic linear search produced a step of -0.20288. Iteration 1 RMS(Cart)= 0.00322707 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000332 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76159 -0.00106 -0.00296 0.00216 -0.00079 2.76080 R2 2.54523 -0.00715 -0.00579 -0.00326 -0.00904 2.53619 R3 2.05827 -0.00102 -0.00051 -0.00157 -0.00208 2.05619 R4 2.54520 -0.00713 -0.00578 -0.00324 -0.00901 2.53619 R5 2.05828 -0.00102 -0.00051 -0.00157 -0.00208 2.05619 R6 2.83643 -0.00250 -0.00054 -0.00266 -0.00320 2.83323 R7 2.05721 -0.00029 -0.00117 0.00118 0.00001 2.05722 R8 2.91727 -0.00221 -0.00129 -0.00007 -0.00135 2.91592 R9 2.10455 -0.00156 0.00099 -0.00441 -0.00342 2.10113 R10 2.10455 -0.00156 0.00099 -0.00441 -0.00342 2.10114 R11 2.83640 -0.00249 -0.00055 -0.00263 -0.00318 2.83322 R12 2.10456 -0.00156 0.00099 -0.00442 -0.00343 2.10113 R13 2.10458 -0.00156 0.00099 -0.00442 -0.00343 2.10115 R14 2.05723 -0.00029 -0.00117 0.00116 -0.00001 2.05723 A1 2.11036 0.00055 0.00064 0.00053 0.00117 2.11153 A2 2.04681 -0.00068 0.00250 -0.00576 -0.00326 2.04355 A3 2.12601 0.00013 -0.00314 0.00523 0.00209 2.12810 A4 2.11037 0.00055 0.00064 0.00052 0.00116 2.11153 A5 2.04681 -0.00068 0.00249 -0.00575 -0.00326 2.04355 A6 2.12601 0.00013 -0.00314 0.00523 0.00210 2.12810 A7 2.15356 -0.00023 0.00021 -0.00120 -0.00099 2.15257 A8 2.12157 0.00050 -0.00395 0.00717 0.00322 2.12479 A9 2.00805 -0.00027 0.00375 -0.00598 -0.00223 2.00583 A10 2.01926 -0.00032 -0.00086 0.00068 -0.00017 2.01908 A11 1.89364 0.00011 0.00033 -0.00093 -0.00061 1.89303 A12 1.89360 0.00012 0.00034 -0.00093 -0.00060 1.89300 A13 1.90777 -0.00009 0.00052 -0.00163 -0.00111 1.90665 A14 1.90771 -0.00009 0.00051 -0.00161 -0.00110 1.90661 A15 1.83268 0.00034 -0.00085 0.00490 0.00405 1.83673 A16 2.01926 -0.00032 -0.00085 0.00068 -0.00017 2.01909 A17 1.90775 -0.00009 0.00051 -0.00162 -0.00111 1.90665 A18 1.90770 -0.00009 0.00051 -0.00160 -0.00109 1.90661 A19 1.89369 0.00011 0.00034 -0.00097 -0.00063 1.89306 A20 1.89360 0.00011 0.00033 -0.00093 -0.00060 1.89299 A21 1.83265 0.00034 -0.00086 0.00491 0.00406 1.83670 A22 2.15357 -0.00023 0.00021 -0.00121 -0.00099 2.15257 A23 2.12154 0.00050 -0.00396 0.00719 0.00323 2.12477 A24 2.00807 -0.00027 0.00375 -0.00598 -0.00223 2.00584 D1 0.00002 0.00000 -0.00006 0.00007 0.00000 0.00002 D2 3.14151 0.00000 0.00001 0.00002 0.00003 3.14154 D3 -3.14153 0.00000 -0.00002 0.00003 0.00001 -3.14152 D4 -0.00003 0.00000 0.00005 -0.00002 0.00004 0.00000 D5 0.00020 0.00000 0.00005 -0.00008 -0.00002 0.00017 D6 -3.14141 0.00000 0.00005 -0.00008 -0.00003 -3.14144 D7 -3.14144 0.00000 0.00000 -0.00004 -0.00003 -3.14148 D8 0.00013 0.00000 0.00000 -0.00004 -0.00004 0.00009 D9 -0.00015 0.00000 0.00003 -0.00001 0.00002 -0.00013 D10 3.14140 0.00000 0.00004 0.00001 0.00005 3.14145 D11 3.14155 0.00000 -0.00004 0.00004 0.00000 3.14154 D12 -0.00009 0.00000 -0.00004 0.00006 0.00002 -0.00007 D13 0.00007 0.00000 0.00000 -0.00003 -0.00003 0.00004 D14 2.15068 -0.00026 0.00034 -0.00244 -0.00210 2.14858 D15 -2.15043 0.00026 -0.00032 0.00235 0.00202 -2.14841 D16 -3.14148 0.00000 0.00000 -0.00005 -0.00005 -3.14153 D17 -0.99088 -0.00026 0.00034 -0.00246 -0.00212 -0.99300 D18 0.99120 0.00026 -0.00033 0.00233 0.00200 0.99320 D19 0.00012 0.00000 -0.00002 0.00002 0.00000 0.00013 D20 2.14335 -0.00015 0.00023 -0.00206 -0.00183 2.14151 D21 -2.14293 0.00015 -0.00024 0.00204 0.00180 -2.14113 D22 -2.14304 0.00015 -0.00024 0.00207 0.00182 -2.14122 D23 0.00018 0.00000 0.00000 -0.00002 -0.00001 0.00017 D24 1.99709 0.00031 -0.00046 0.00408 0.00362 2.00071 D25 2.14319 -0.00015 0.00021 -0.00201 -0.00179 2.14139 D26 -1.99678 -0.00031 0.00046 -0.00409 -0.00363 -2.00041 D27 0.00013 0.00000 -0.00001 0.00001 0.00000 0.00013 D28 -0.00026 0.00000 -0.00001 0.00003 0.00002 -0.00024 D29 3.14135 0.00000 -0.00001 0.00004 0.00003 3.14137 D30 -2.15090 0.00026 -0.00035 0.00245 0.00210 -2.14880 D31 0.99071 0.00026 -0.00035 0.00246 0.00211 0.99282 D32 2.15023 -0.00026 0.00031 -0.00234 -0.00202 2.14820 D33 -0.99135 -0.00026 0.00031 -0.00233 -0.00202 -0.99337 Item Value Threshold Converged? Maximum Force 0.007148 0.000450 NO RMS Force 0.001384 0.000300 NO Maximum Displacement 0.008576 0.001800 NO RMS Displacement 0.003228 0.001200 NO Predicted change in Energy=-9.797428D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983385 -0.691128 0.000078 2 6 0 -0.522434 -0.691181 0.000488 3 6 0 0.168475 0.459409 -0.000029 4 6 0 -0.481296 1.810570 -0.001205 5 6 0 -2.024332 1.810623 -0.001743 6 6 0 -2.674201 0.459516 -0.000848 7 1 0 -2.478873 -1.659853 0.000609 8 1 0 -0.027020 -1.659946 0.001297 9 1 0 1.257013 0.473800 0.000401 10 1 0 -0.115138 2.378139 0.881997 11 1 0 -2.391064 2.378369 0.881109 12 1 0 -3.762742 0.473973 -0.001023 13 1 0 -2.390406 2.376805 -0.885887 14 1 0 -0.114564 2.376840 -0.885010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460951 0.000000 3 C 2.440131 1.342092 0.000000 4 C 2.918007 2.502090 1.499281 0.000000 5 C 2.502087 2.918000 2.575692 1.543036 0.000000 6 C 1.342092 2.440125 2.842677 2.575691 1.499274 7 H 1.088089 2.183113 3.391124 4.004267 3.500117 8 H 2.183111 1.088091 2.128353 3.500123 4.004262 9 H 3.443433 2.126878 1.088633 2.192869 3.543208 10 H 3.699801 3.219266 2.130712 1.111869 2.179012 11 H 3.219352 3.699920 3.318140 2.179010 1.111870 12 H 2.126870 3.443426 3.931245 3.543216 2.192875 13 H 3.219132 3.699665 3.317985 2.178987 1.111882 14 H 3.699770 3.219195 2.130691 1.111874 2.178985 6 7 8 9 10 6 C 0.000000 7 H 2.128351 0.000000 8 H 3.391120 2.451853 0.000000 9 H 3.931240 4.302246 2.490304 0.000000 10 H 3.318032 4.761247 4.133949 2.507293 0.000000 11 H 2.130730 4.134033 4.761382 4.208502 2.275926 12 H 1.088637 2.490288 4.302236 5.019755 4.208395 13 H 2.130688 4.133800 4.761097 4.208396 2.881365 14 H 3.318075 4.761215 4.133865 2.507336 1.767007 11 12 13 14 11 H 0.000000 12 H 2.507266 0.000000 13 H 1.766997 2.507401 0.000000 14 H 2.881255 4.208508 2.275843 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.284014 0.730445 0.000021 2 6 0 1.283976 -0.730506 0.000048 3 6 0 0.133343 -1.421344 -0.000043 4 6 0 -1.217778 -0.771487 -0.000019 5 6 0 -1.217735 0.771549 0.000057 6 6 0 0.133413 1.421333 -0.000076 7 1 0 2.252770 1.225872 0.000027 8 1 0 2.252711 -1.225981 0.000074 9 1 0 0.118884 -2.509880 -0.000157 10 1 0 -1.784745 -1.137875 -0.883513 11 1 0 -1.784832 1.138051 -0.883307 12 1 0 0.119025 2.509875 -0.000237 13 1 0 -1.784520 1.137923 0.883690 14 1 0 -1.784697 -1.137920 0.883494 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0704880 4.9664388 2.5898802 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6001412783 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\Cyclohexadiene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000060 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.317226751481E-01 A.U. after 9 cycles NFock= 8 Conv=0.49D-08 -V/T= 1.0016 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 -0.001072913 0.000734204 0.000000072 2 6 0.001075752 0.000733152 0.000001231 3 6 -0.000778617 -0.000743973 0.000001434 4 6 0.000394401 0.000689515 -0.000001977 5 6 -0.000394403 0.000697210 -0.000004275 6 6 0.000773729 -0.000745942 0.000001127 7 1 0.000320951 -0.000031930 0.000001165 8 1 -0.000321086 -0.000030976 -0.000000328 9 1 0.000020254 0.000209090 -0.000002484 10 1 -0.000413473 -0.000429923 -0.000245314 11 1 0.000413745 -0.000431987 -0.000245076 12 1 -0.000018738 0.000210735 -0.000002359 13 1 0.000412485 -0.000430936 0.000249251 14 1 -0.000412088 -0.000428240 0.000247534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001075752 RMS 0.000461254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000863225 RMS 0.000247384 Search for a local minimum. Step number 5 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.17D-04 DEPred=-9.80D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 1.2489D+00 6.1443D-02 Trust test= 1.19D+00 RLast= 2.05D-02 DXMaxT set to 7.43D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04584 0.04783 0.06291 Eigenvalues --- 0.06583 0.10418 0.10539 0.10571 0.11961 Eigenvalues --- 0.12870 0.15988 0.16000 0.16000 0.21745 Eigenvalues --- 0.21970 0.22000 0.33435 0.33722 0.33723 Eigenvalues --- 0.33862 0.35200 0.37230 0.37230 0.37230 Eigenvalues --- 0.42285 0.43328 0.46456 0.46583 0.49828 Eigenvalues --- 0.74201 RFO step: Lambda=-1.09964965D-05 EMin= 2.15208101D-02 Quartic linear search produced a step of 0.23035. Iteration 1 RMS(Cart)= 0.00165388 RMS(Int)= 0.00000225 Iteration 2 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76080 0.00025 -0.00018 0.00163 0.00145 2.76224 R2 2.53619 -0.00086 -0.00208 0.00027 -0.00182 2.53437 R3 2.05619 -0.00012 -0.00048 0.00000 -0.00048 2.05571 R4 2.53619 -0.00086 -0.00208 0.00025 -0.00182 2.53436 R5 2.05619 -0.00012 -0.00048 0.00000 -0.00048 2.05571 R6 2.83323 -0.00026 -0.00074 0.00073 -0.00001 2.83322 R7 2.05722 0.00002 0.00000 0.00030 0.00030 2.05752 R8 2.91592 -0.00068 -0.00031 -0.00009 -0.00041 2.91551 R9 2.10113 -0.00055 -0.00079 -0.00113 -0.00192 2.09921 R10 2.10114 -0.00055 -0.00079 -0.00114 -0.00192 2.09921 R11 2.83322 -0.00026 -0.00073 0.00074 0.00000 2.83322 R12 2.10113 -0.00055 -0.00079 -0.00114 -0.00193 2.09920 R13 2.10115 -0.00055 -0.00079 -0.00114 -0.00193 2.09922 R14 2.05723 0.00002 0.00000 0.00030 0.00030 2.05752 A1 2.11153 -0.00004 0.00027 -0.00041 -0.00014 2.11139 A2 2.04355 -0.00029 -0.00075 -0.00218 -0.00293 2.04062 A3 2.12810 0.00033 0.00048 0.00259 0.00307 2.13118 A4 2.11153 -0.00004 0.00027 -0.00042 -0.00015 2.11139 A5 2.04355 -0.00029 -0.00075 -0.00217 -0.00292 2.04062 A6 2.12810 0.00033 0.00048 0.00259 0.00307 2.13117 A7 2.15257 0.00002 -0.00023 0.00050 0.00027 2.15284 A8 2.12479 0.00020 0.00074 0.00147 0.00221 2.12700 A9 2.00583 -0.00023 -0.00051 -0.00197 -0.00248 2.00334 A10 2.01908 0.00002 -0.00004 -0.00008 -0.00012 2.01896 A11 1.89303 0.00004 -0.00014 0.00029 0.00015 1.89318 A12 1.89300 0.00004 -0.00014 0.00030 0.00016 1.89316 A13 1.90665 -0.00015 -0.00026 -0.00144 -0.00169 1.90496 A14 1.90661 -0.00015 -0.00025 -0.00143 -0.00168 1.90493 A15 1.83673 0.00021 0.00093 0.00267 0.00360 1.84033 A16 2.01909 0.00002 -0.00004 -0.00009 -0.00013 2.01896 A17 1.90665 -0.00015 -0.00025 -0.00143 -0.00169 1.90496 A18 1.90661 -0.00015 -0.00025 -0.00142 -0.00167 1.90493 A19 1.89306 0.00004 -0.00014 0.00028 0.00013 1.89320 A20 1.89299 0.00004 -0.00014 0.00029 0.00015 1.89315 A21 1.83670 0.00021 0.00093 0.00268 0.00362 1.84032 A22 2.15257 0.00002 -0.00023 0.00050 0.00027 2.15284 A23 2.12477 0.00021 0.00074 0.00148 0.00223 2.12700 A24 2.00584 -0.00023 -0.00051 -0.00198 -0.00250 2.00335 D1 0.00002 0.00000 0.00000 0.00002 0.00002 0.00003 D2 3.14154 0.00000 0.00001 0.00003 0.00004 3.14158 D3 -3.14152 0.00000 0.00000 0.00000 0.00000 -3.14152 D4 0.00000 0.00000 0.00001 0.00002 0.00003 0.00003 D5 0.00017 0.00000 -0.00001 -0.00005 -0.00006 0.00012 D6 -3.14144 0.00000 -0.00001 -0.00004 -0.00005 -3.14149 D7 -3.14148 0.00000 -0.00001 -0.00004 -0.00004 -3.14152 D8 0.00009 0.00000 -0.00001 -0.00003 -0.00004 0.00005 D9 -0.00013 0.00000 0.00001 0.00003 0.00004 -0.00009 D10 3.14145 0.00000 0.00001 0.00004 0.00005 3.14149 D11 3.14154 0.00000 0.00000 0.00001 0.00001 3.14156 D12 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D13 0.00004 0.00000 -0.00001 -0.00004 -0.00005 0.00000 D14 2.14858 -0.00015 -0.00048 -0.00176 -0.00225 2.14633 D15 -2.14841 0.00014 0.00047 0.00167 0.00213 -2.14627 D16 -3.14153 0.00000 -0.00001 -0.00004 -0.00006 -3.14159 D17 -0.99300 -0.00015 -0.00049 -0.00177 -0.00226 -0.99525 D18 0.99320 0.00014 0.00046 0.00166 0.00212 0.99533 D19 0.00013 0.00000 0.00000 0.00001 0.00001 0.00014 D20 2.14151 -0.00005 -0.00042 -0.00083 -0.00125 2.14026 D21 -2.14113 0.00005 0.00041 0.00081 0.00123 -2.13991 D22 -2.14122 0.00005 0.00042 0.00083 0.00125 -2.13997 D23 0.00017 0.00000 0.00000 -0.00001 -0.00001 0.00016 D24 2.00071 0.00009 0.00083 0.00163 0.00247 2.00317 D25 2.14139 -0.00004 -0.00041 -0.00080 -0.00121 2.14019 D26 -2.00041 -0.00009 -0.00084 -0.00163 -0.00247 -2.00287 D27 0.00013 0.00000 0.00000 0.00001 0.00001 0.00015 D28 -0.00024 0.00000 0.00000 0.00004 0.00004 -0.00020 D29 3.14137 0.00000 0.00001 0.00003 0.00004 3.14141 D30 -2.14880 0.00015 0.00048 0.00177 0.00225 -2.14654 D31 0.99282 0.00015 0.00049 0.00176 0.00225 0.99507 D32 2.14820 -0.00014 -0.00047 -0.00167 -0.00213 2.14607 D33 -0.99337 -0.00014 -0.00046 -0.00167 -0.00214 -0.99550 Item Value Threshold Converged? Maximum Force 0.000863 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.004863 0.001800 NO RMS Displacement 0.001654 0.001200 NO Predicted change in Energy=-9.958533D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983766 -0.690472 0.000100 2 6 0 -0.522050 -0.690526 0.000504 3 6 0 0.168195 0.459337 -0.000044 4 6 0 -0.481403 1.810578 -0.001204 5 6 0 -2.024225 1.810636 -0.001750 6 6 0 -2.673925 0.459445 -0.000867 7 1 0 -2.476300 -1.660418 0.000662 8 1 0 -0.029587 -1.660509 0.001311 9 1 0 1.256856 0.476295 0.000336 10 1 0 -0.117360 2.376855 0.882422 11 1 0 -2.388852 2.377078 0.881528 12 1 0 -3.762586 0.476483 -0.001088 13 1 0 -2.388200 2.375556 -0.886282 14 1 0 -0.116765 2.375598 -0.885394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461716 0.000000 3 C 2.439876 1.341127 0.000000 4 C 2.917593 2.501435 1.499277 0.000000 5 C 2.501436 2.917592 2.575406 1.542822 0.000000 6 C 1.341130 2.439877 2.842119 2.575405 1.499275 7 H 1.087836 2.181693 3.389206 4.003428 3.500371 8 H 2.181694 1.087836 2.129053 3.500370 4.003428 9 H 3.444268 2.127435 1.088794 2.191315 3.542028 10 H 3.697358 3.217201 2.130062 1.110852 2.176809 11 H 3.217277 3.697479 3.315628 2.176809 1.110850 12 H 2.127437 3.444269 3.930818 3.542029 2.191315 13 H 3.217105 3.697264 3.315489 2.176795 1.110860 14 H 3.697375 3.217171 2.130048 1.110857 2.176790 6 7 8 9 10 6 C 0.000000 7 H 2.129056 0.000000 8 H 3.389208 2.446713 0.000000 9 H 3.930817 4.301395 2.494167 0.000000 10 H 3.315522 4.758327 4.133324 2.505728 0.000000 11 H 2.130071 4.133394 4.758468 4.204838 2.271492 12 H 1.088795 2.494170 4.301398 5.019443 4.204721 13 H 2.130042 4.133221 4.758224 4.204726 2.878373 14 H 3.315584 4.758354 4.133281 2.505734 1.767817 11 12 13 14 11 H 0.000000 12 H 2.505677 0.000000 13 H 1.767810 2.505790 0.000000 14 H 2.878263 4.204837 2.271435 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283460 0.730885 0.000007 2 6 0 1.283490 -0.730831 0.000041 3 6 0 0.133616 -1.421057 -0.000027 4 6 0 -1.217615 -0.771437 -0.000029 5 6 0 -1.217648 0.771385 0.000055 6 6 0 0.133553 1.421063 -0.000055 7 1 0 2.253414 1.223403 -0.000009 8 1 0 2.253465 -1.223309 0.000075 9 1 0 0.116640 -2.509718 -0.000093 10 1 0 -1.783265 -1.135736 -0.883951 11 1 0 -1.783452 1.135756 -0.883737 12 1 0 0.116533 2.509724 -0.000173 13 1 0 -1.783195 1.135634 0.884073 14 1 0 -1.783274 -1.135802 0.883866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725854 4.9688773 2.5911673 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6255591881 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\Cyclohexadiene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000023 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.317118858995E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0016 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 -0.000143577 -0.000084346 0.000000915 2 6 0.000142165 -0.000086798 0.000001211 3 6 0.000024284 0.000097459 0.000000242 4 6 0.000106630 0.000234927 -0.000001726 5 6 -0.000107041 0.000236557 -0.000002884 6 6 -0.000023565 0.000094062 0.000000184 7 1 0.000022875 -0.000030953 0.000000475 8 1 -0.000023029 -0.000031236 -0.000000099 9 1 0.000002802 -0.000013759 -0.000001431 10 1 -0.000047402 -0.000100585 0.000027592 11 1 0.000047641 -0.000100885 0.000027948 12 1 -0.000002277 -0.000013741 -0.000001402 13 1 0.000047026 -0.000100820 -0.000025439 14 1 -0.000046532 -0.000099882 -0.000025585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236557 RMS 0.000079359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000133098 RMS 0.000035770 Search for a local minimum. Step number 6 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.08D-05 DEPred=-9.96D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.2489D+00 3.9920D-02 Trust test= 1.08D+00 RLast= 1.33D-02 DXMaxT set to 7.43D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02153 0.02154 0.02155 0.02155 Eigenvalues --- 0.02156 0.02157 0.04591 0.04790 0.05404 Eigenvalues --- 0.06590 0.10528 0.10561 0.10580 0.12277 Eigenvalues --- 0.12864 0.15955 0.16000 0.16000 0.21914 Eigenvalues --- 0.21977 0.22000 0.33527 0.33722 0.33723 Eigenvalues --- 0.33851 0.34764 0.37230 0.37230 0.37230 Eigenvalues --- 0.42286 0.43223 0.46457 0.47055 0.49919 Eigenvalues --- 0.75220 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.21314810D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10685 -0.10685 Iteration 1 RMS(Cart)= 0.00027490 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76224 0.00013 0.00015 0.00025 0.00041 2.76265 R2 2.53437 0.00011 -0.00019 0.00023 0.00003 2.53440 R3 2.05571 0.00002 -0.00005 0.00005 0.00000 2.05571 R4 2.53436 0.00011 -0.00019 0.00023 0.00004 2.53440 R5 2.05571 0.00002 -0.00005 0.00005 0.00000 2.05571 R6 2.83322 0.00004 0.00000 0.00009 0.00009 2.83332 R7 2.05752 0.00000 0.00003 -0.00001 0.00002 2.05755 R8 2.91551 0.00003 -0.00004 0.00017 0.00013 2.91564 R9 2.09921 -0.00004 -0.00021 -0.00004 -0.00025 2.09896 R10 2.09921 -0.00005 -0.00021 -0.00005 -0.00025 2.09896 R11 2.83322 0.00004 0.00000 0.00010 0.00010 2.83332 R12 2.09920 -0.00004 -0.00021 -0.00004 -0.00025 2.09895 R13 2.09922 -0.00005 -0.00021 -0.00005 -0.00025 2.09897 R14 2.05752 0.00000 0.00003 -0.00001 0.00002 2.05755 A1 2.11139 -0.00003 -0.00002 -0.00009 -0.00011 2.11128 A2 2.04062 -0.00002 -0.00031 -0.00007 -0.00038 2.04024 A3 2.13118 0.00005 0.00033 0.00016 0.00049 2.13166 A4 2.11139 -0.00003 -0.00002 -0.00009 -0.00011 2.11128 A5 2.04062 -0.00002 -0.00031 -0.00007 -0.00038 2.04024 A6 2.13117 0.00005 0.00033 0.00016 0.00049 2.13166 A7 2.15284 0.00002 0.00003 0.00013 0.00015 2.15300 A8 2.12700 -0.00002 0.00024 -0.00023 0.00001 2.12701 A9 2.00334 0.00000 -0.00027 0.00010 -0.00016 2.00318 A10 2.01896 0.00001 -0.00001 -0.00003 -0.00005 2.01891 A11 1.89318 -0.00002 0.00002 -0.00033 -0.00031 1.89287 A12 1.89316 -0.00002 0.00002 -0.00032 -0.00030 1.89286 A13 1.90496 -0.00001 -0.00018 -0.00003 -0.00021 1.90475 A14 1.90493 -0.00001 -0.00018 -0.00002 -0.00020 1.90473 A15 1.84033 0.00006 0.00038 0.00081 0.00119 1.84152 A16 2.01896 0.00001 -0.00001 -0.00003 -0.00005 2.01891 A17 1.90496 -0.00001 -0.00018 -0.00003 -0.00021 1.90475 A18 1.90493 -0.00001 -0.00018 -0.00002 -0.00020 1.90473 A19 1.89320 -0.00002 0.00001 -0.00033 -0.00031 1.89288 A20 1.89315 -0.00002 0.00002 -0.00032 -0.00030 1.89284 A21 1.84032 0.00006 0.00039 0.00081 0.00120 1.84152 A22 2.15284 0.00002 0.00003 0.00013 0.00016 2.15300 A23 2.12700 -0.00002 0.00024 -0.00023 0.00001 2.12701 A24 2.00335 0.00000 -0.00027 0.00010 -0.00017 2.00318 D1 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D2 3.14158 0.00000 0.00000 0.00002 0.00002 -3.14159 D3 -3.14152 0.00000 0.00000 -0.00001 -0.00001 -3.14152 D4 0.00003 0.00000 0.00000 0.00001 0.00001 0.00004 D5 0.00012 0.00000 -0.00001 -0.00003 -0.00003 0.00008 D6 -3.14149 0.00000 -0.00001 -0.00003 -0.00003 -3.14152 D7 -3.14152 0.00000 0.00000 -0.00002 -0.00002 -3.14154 D8 0.00005 0.00000 0.00000 -0.00001 -0.00002 0.00003 D9 -0.00009 0.00000 0.00000 0.00002 0.00003 -0.00006 D10 3.14149 0.00000 0.00000 0.00002 0.00003 3.14152 D11 3.14156 0.00000 0.00000 0.00001 0.00001 3.14157 D12 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00003 D13 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 D14 2.14633 -0.00003 -0.00024 -0.00034 -0.00058 2.14575 D15 -2.14627 0.00003 0.00023 0.00027 0.00050 -2.14577 D16 -3.14159 0.00000 -0.00001 -0.00003 -0.00003 3.14157 D17 -0.99525 -0.00003 -0.00024 -0.00034 -0.00058 -0.99584 D18 0.99533 0.00003 0.00023 0.00028 0.00050 0.99583 D19 0.00014 0.00000 0.00000 0.00000 0.00001 0.00014 D20 2.14026 -0.00003 -0.00013 -0.00047 -0.00061 2.13966 D21 -2.13991 0.00003 0.00013 0.00047 0.00060 -2.13931 D22 -2.13997 0.00003 0.00013 0.00048 0.00061 -2.13936 D23 0.00016 0.00000 0.00000 0.00000 0.00000 0.00016 D24 2.00317 0.00006 0.00026 0.00094 0.00120 2.00438 D25 2.14019 -0.00003 -0.00013 -0.00046 -0.00058 2.13960 D26 -2.00287 -0.00006 -0.00026 -0.00093 -0.00120 -2.00407 D27 0.00015 0.00000 0.00000 0.00000 0.00001 0.00015 D28 -0.00020 0.00000 0.00000 0.00002 0.00003 -0.00017 D29 3.14141 0.00000 0.00000 0.00002 0.00002 3.14144 D30 -2.14654 0.00003 0.00024 0.00034 0.00058 -2.14596 D31 0.99507 0.00003 0.00024 0.00034 0.00058 0.99564 D32 2.14607 -0.00003 -0.00023 -0.00028 -0.00051 2.14556 D33 -0.99550 -0.00003 -0.00023 -0.00028 -0.00051 -0.99601 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000635 0.001800 YES RMS Displacement 0.000275 0.001200 YES Predicted change in Energy=-3.613327D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4617 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3411 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3411 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4993 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0888 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5428 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1109 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1109 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4993 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1109 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1109 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0888 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9735 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9191 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.1074 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.9736 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9191 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.1073 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 123.3487 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.8682 -DE/DX = 0.0 ! ! A9 A(4,3,9) 114.7831 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.6777 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4712 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4699 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.1461 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.1444 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.4431 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 115.6777 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.1461 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.1445 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4721 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4693 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.4425 -DE/DX = 0.0001 ! ! A22 A(1,6,5) 123.3487 -DE/DX = 0.0 ! ! A23 A(1,6,12) 121.868 -DE/DX = 0.0 ! ! A24 A(5,6,12) 114.7832 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0019 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0009 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9956 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0015 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0068 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9943 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9958 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0031 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0051 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9944 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.9979 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0026 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 122.9757 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -122.9725 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 180.0004 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -57.0239 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 57.028 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0078 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 122.6281 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -122.6075 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -122.6113 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 0.009 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 114.7734 -DE/DX = 0.0001 ! ! D25 D(14,4,5,6) 122.6236 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -114.7561 -DE/DX = -0.0001 ! ! D27 D(14,4,5,13) 0.0083 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -0.0114 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 179.9896 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -122.988 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 57.0131 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 122.9608 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -57.0382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983766 -0.690472 0.000100 2 6 0 -0.522050 -0.690526 0.000504 3 6 0 0.168195 0.459337 -0.000044 4 6 0 -0.481403 1.810578 -0.001204 5 6 0 -2.024225 1.810636 -0.001750 6 6 0 -2.673925 0.459445 -0.000867 7 1 0 -2.476300 -1.660418 0.000662 8 1 0 -0.029587 -1.660509 0.001311 9 1 0 1.256856 0.476295 0.000336 10 1 0 -0.117360 2.376855 0.882422 11 1 0 -2.388852 2.377078 0.881528 12 1 0 -3.762586 0.476483 -0.001088 13 1 0 -2.388200 2.375556 -0.886282 14 1 0 -0.116765 2.375598 -0.885394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461716 0.000000 3 C 2.439876 1.341127 0.000000 4 C 2.917593 2.501435 1.499277 0.000000 5 C 2.501436 2.917592 2.575406 1.542822 0.000000 6 C 1.341130 2.439877 2.842119 2.575405 1.499275 7 H 1.087836 2.181693 3.389206 4.003428 3.500371 8 H 2.181694 1.087836 2.129053 3.500370 4.003428 9 H 3.444268 2.127435 1.088794 2.191315 3.542028 10 H 3.697358 3.217201 2.130062 1.110852 2.176809 11 H 3.217277 3.697479 3.315628 2.176809 1.110850 12 H 2.127437 3.444269 3.930818 3.542029 2.191315 13 H 3.217105 3.697264 3.315489 2.176795 1.110860 14 H 3.697375 3.217171 2.130048 1.110857 2.176790 6 7 8 9 10 6 C 0.000000 7 H 2.129056 0.000000 8 H 3.389208 2.446713 0.000000 9 H 3.930817 4.301395 2.494167 0.000000 10 H 3.315522 4.758327 4.133324 2.505728 0.000000 11 H 2.130071 4.133394 4.758468 4.204838 2.271492 12 H 1.088795 2.494170 4.301398 5.019443 4.204721 13 H 2.130042 4.133221 4.758224 4.204726 2.878373 14 H 3.315584 4.758354 4.133281 2.505734 1.767817 11 12 13 14 11 H 0.000000 12 H 2.505677 0.000000 13 H 1.767810 2.505790 0.000000 14 H 2.878263 4.204837 2.271435 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283460 0.730885 0.000007 2 6 0 1.283490 -0.730831 0.000041 3 6 0 0.133616 -1.421057 -0.000027 4 6 0 -1.217615 -0.771437 -0.000029 5 6 0 -1.217648 0.771385 0.000055 6 6 0 0.133553 1.421063 -0.000055 7 1 0 2.253414 1.223403 -0.000009 8 1 0 2.253465 -1.223309 0.000075 9 1 0 0.116640 -2.509718 -0.000093 10 1 0 -1.783265 -1.135736 -0.883951 11 1 0 -1.783452 1.135756 -0.883737 12 1 0 0.116533 2.509724 -0.000173 13 1 0 -1.783195 1.135634 0.884073 14 1 0 -1.783274 -1.135802 0.883866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725854 4.9688773 2.5911673 ********************************************************************** 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) Virtual (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 -- -1.07145 -0.95381 -0.94935 -0.79843 -0.76041 Alpha occ. eigenvalues -- -0.63176 -0.58840 -0.57267 -0.53431 -0.51128 Alpha occ. eigenvalues -- -0.48457 -0.46051 -0.42808 -0.41701 -0.41375 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.02194 0.08139 0.14679 0.15332 0.17131 Alpha virt. eigenvalues -- 0.18271 0.19647 0.21166 0.21650 0.21907 Alpha virt. eigenvalues -- 0.22156 0.22896 0.23278 0.23633 0.24189 Alpha virt. eigenvalues -- 0.24205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128706 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.255919 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255921 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128705 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 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 0.858965 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866951 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861655 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861657 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866951 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.861653 0.000000 14 H 0.000000 0.861655 Mulliken charges: 1 1 C -0.166149 2 C -0.166149 3 C -0.128706 4 C -0.255919 5 C -0.255921 6 C -0.128705 7 H 0.141035 8 H 0.141035 9 H 0.133049 10 H 0.138345 11 H 0.138343 12 H 0.133049 13 H 0.138347 14 H 0.138345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025114 2 C -0.025114 3 C 0.004343 4 C 0.020771 5 C 0.020770 6 C 0.004344 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8444 Y= 0.0000 Z= 0.0000 Tot= 0.8444 N-N= 1.326255591881D+02 E-N=-2.257197564219D+02 KE=-1.967253507670D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FOpt|RPM6|ZDO|C6H8|CEJ15|19-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-1.9837659821,-0.6904720344,0.0001003253|C,-0.52204998 04,-0.6905263507,0.0005038487|C,0.1681945969,0.459336656,-0.000044286| C,-0.4814034638,1.8105779894,-0.001203554|C,-2.0242248753,1.8106356332 ,-0.0017498493|C,-2.6739246756,0.4594451005,-0.000867436|H,-2.47630010 8,-1.6604183977,0.0006621673|H,-0.0295874485,-1.6605089202,0.001311431 2|H,1.2568563893,0.4762950002,0.0003358683|H,-0.1173597877,2.376854547 2,0.8824220784|H,-2.388852002,2.3770778312,0.881527579|H,-3.7625861907 ,0.4764833777,-0.0010878018|H,-2.3881998593,2.3755556357,-0.8862819742 |H,-0.116764553,2.375598342,-0.8853940868||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0317119|RMSD=4.397e-009|RMSF=7.936e-005|Dipole=0.0000105, 0.3322234,-0.0002548|PG=C01 [X(C6H8)]||@ THE WORLD IS NOT A HAMBURGER - YOU CAN'T HAVE IT YOUR WAY. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 23:42:36 2018. 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\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\Cyclohexadiene_OPT_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9837659821,-0.6904720344,0.0001003253 C,0,-0.5220499804,-0.6905263507,0.0005038487 C,0,0.1681945969,0.459336656,-0.000044286 C,0,-0.4814034638,1.8105779894,-0.001203554 C,0,-2.0242248753,1.8106356332,-0.0017498493 C,0,-2.6739246756,0.4594451005,-0.000867436 H,0,-2.476300108,-1.6604183977,0.0006621673 H,0,-0.0295874485,-1.6605089202,0.0013114312 H,0,1.2568563893,0.4762950002,0.0003358683 H,0,-0.1173597877,2.3768545472,0.8824220784 H,0,-2.388852002,2.3770778312,0.881527579 H,0,-3.7625861907,0.4764833777,-0.0010878018 H,0,-2.3881998593,2.3755556357,-0.8862819742 H,0,-0.116764553,2.375598342,-0.8853940868 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4617 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3411 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3411 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0878 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4993 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0888 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5428 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(4,14) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4993 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1109 calculate D2E/DX2 analytically ! ! R13 R(5,13) 1.1109 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0888 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.9735 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9191 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 122.1074 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.9736 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.9191 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 122.1073 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 123.3487 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.8682 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 114.7831 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 115.6777 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 108.4712 calculate D2E/DX2 analytically ! ! A12 A(3,4,14) 108.4699 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 109.1461 calculate D2E/DX2 analytically ! ! A14 A(5,4,14) 109.1444 calculate D2E/DX2 analytically ! ! A15 A(10,4,14) 105.4431 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 115.6777 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 109.1461 calculate D2E/DX2 analytically ! ! A18 A(4,5,13) 109.1445 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 108.4721 calculate D2E/DX2 analytically ! ! A20 A(6,5,13) 108.4693 calculate D2E/DX2 analytically ! ! A21 A(11,5,13) 105.4425 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 123.3487 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 121.868 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 114.7832 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0019 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9991 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9956 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0015 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0068 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9943 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9958 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0031 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0051 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 179.9944 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9979 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,9) -0.0026 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0001 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,10) 122.9757 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,14) -122.9725 calculate D2E/DX2 analytically ! ! D16 D(9,3,4,5) -179.9996 calculate D2E/DX2 analytically ! ! D17 D(9,3,4,10) -57.0239 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,14) 57.028 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.0078 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 122.6281 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,13) -122.6075 calculate D2E/DX2 analytically ! ! D22 D(10,4,5,6) -122.6113 calculate D2E/DX2 analytically ! ! D23 D(10,4,5,11) 0.009 calculate D2E/DX2 analytically ! ! D24 D(10,4,5,13) 114.7734 calculate D2E/DX2 analytically ! ! D25 D(14,4,5,6) 122.6236 calculate D2E/DX2 analytically ! ! D26 D(14,4,5,11) -114.7561 calculate D2E/DX2 analytically ! ! D27 D(14,4,5,13) 0.0083 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -0.0114 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,12) 179.9896 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -122.988 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,12) 57.0131 calculate D2E/DX2 analytically ! ! D32 D(13,5,6,1) 122.9608 calculate D2E/DX2 analytically ! ! D33 D(13,5,6,12) -57.0382 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 -1.983766 -0.690472 0.000100 2 6 0 -0.522050 -0.690526 0.000504 3 6 0 0.168195 0.459337 -0.000044 4 6 0 -0.481403 1.810578 -0.001204 5 6 0 -2.024225 1.810636 -0.001750 6 6 0 -2.673925 0.459445 -0.000867 7 1 0 -2.476300 -1.660418 0.000662 8 1 0 -0.029587 -1.660509 0.001311 9 1 0 1.256856 0.476295 0.000336 10 1 0 -0.117360 2.376855 0.882422 11 1 0 -2.388852 2.377078 0.881528 12 1 0 -3.762586 0.476483 -0.001088 13 1 0 -2.388200 2.375556 -0.886282 14 1 0 -0.116765 2.375598 -0.885394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461716 0.000000 3 C 2.439876 1.341127 0.000000 4 C 2.917593 2.501435 1.499277 0.000000 5 C 2.501436 2.917592 2.575406 1.542822 0.000000 6 C 1.341130 2.439877 2.842119 2.575405 1.499275 7 H 1.087836 2.181693 3.389206 4.003428 3.500371 8 H 2.181694 1.087836 2.129053 3.500370 4.003428 9 H 3.444268 2.127435 1.088794 2.191315 3.542028 10 H 3.697358 3.217201 2.130062 1.110852 2.176809 11 H 3.217277 3.697479 3.315628 2.176809 1.110850 12 H 2.127437 3.444269 3.930818 3.542029 2.191315 13 H 3.217105 3.697264 3.315489 2.176795 1.110860 14 H 3.697375 3.217171 2.130048 1.110857 2.176790 6 7 8 9 10 6 C 0.000000 7 H 2.129056 0.000000 8 H 3.389208 2.446713 0.000000 9 H 3.930817 4.301395 2.494167 0.000000 10 H 3.315522 4.758327 4.133324 2.505728 0.000000 11 H 2.130071 4.133394 4.758468 4.204838 2.271492 12 H 1.088795 2.494170 4.301398 5.019443 4.204721 13 H 2.130042 4.133221 4.758224 4.204726 2.878373 14 H 3.315584 4.758354 4.133281 2.505734 1.767817 11 12 13 14 11 H 0.000000 12 H 2.505677 0.000000 13 H 1.767810 2.505790 0.000000 14 H 2.878263 4.204837 2.271435 0.000000 Stoichiometry C6H8 Framework group C1[X(C6H8)] Deg. of freedom 36 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283460 0.730885 0.000007 2 6 0 1.283490 -0.730831 0.000041 3 6 0 0.133616 -1.421057 -0.000027 4 6 0 -1.217615 -0.771437 -0.000029 5 6 0 -1.217648 0.771385 0.000055 6 6 0 0.133553 1.421063 -0.000055 7 1 0 2.253414 1.223403 -0.000009 8 1 0 2.253465 -1.223309 0.000075 9 1 0 0.116640 -2.509718 -0.000093 10 1 0 -1.783265 -1.135736 -0.883951 11 1 0 -1.783452 1.135756 -0.883737 12 1 0 0.116533 2.509724 -0.000173 13 1 0 -1.783195 1.135634 0.884073 14 1 0 -1.783274 -1.135802 0.883866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725854 4.9688773 2.5911673 Standard basis: VSTO-6G (5D, 7F) There are 32 symmetry adapted cartesian basis functions of A symmetry. There are 32 symmetry adapted basis functions of A symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6255591881 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= 32 RedAO= F EigKep= 0.00D+00 NBF= 32 NBsUse= 32 1.00D-04 EigRej= 0.00D+00 NBFU= 32 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cej15\Desktop\CEJ_computational_TS\Exercise_2\Reagents\Cyclohexadiene_OPT_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893460. 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) = 0.317118859001E-01 A.U. after 2 cycles NFock= 1 Conv=0.59D-09 -V/T= 1.0016 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=876893. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 45. LinEq1: Iter= 0 NonCon= 45 RMS=3.00D-01 Max=3.30D+00 NDo= 45 AX will form 45 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 45 RMS=4.19D-02 Max=2.59D-01 NDo= 45 LinEq1: Iter= 2 NonCon= 45 RMS=8.36D-03 Max=4.97D-02 NDo= 45 LinEq1: Iter= 3 NonCon= 45 RMS=1.05D-03 Max=6.94D-03 NDo= 45 LinEq1: Iter= 4 NonCon= 45 RMS=8.40D-05 Max=4.59D-04 NDo= 45 LinEq1: Iter= 5 NonCon= 45 RMS=1.25D-05 Max=6.33D-05 NDo= 45 LinEq1: Iter= 6 NonCon= 41 RMS=1.61D-06 Max=8.14D-06 NDo= 45 LinEq1: Iter= 7 NonCon= 17 RMS=2.12D-07 Max=1.15D-06 NDo= 45 LinEq1: Iter= 8 NonCon= 1 RMS=2.66D-08 Max=1.39D-07 NDo= 45 LinEq1: Iter= 9 NonCon= 0 RMS=3.16D-09 Max=1.32D-08 NDo= 45 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 45.64 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) Virtual (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 -- -1.07145 -0.95381 -0.94935 -0.79843 -0.76041 Alpha occ. eigenvalues -- -0.63176 -0.58840 -0.57267 -0.53431 -0.51128 Alpha occ. eigenvalues -- -0.48457 -0.46051 -0.42808 -0.41701 -0.41375 Alpha occ. eigenvalues -- -0.32193 Alpha virt. eigenvalues -- 0.02194 0.08139 0.14679 0.15332 0.17131 Alpha virt. eigenvalues -- 0.18271 0.19647 0.21166 0.21650 0.21907 Alpha virt. eigenvalues -- 0.22156 0.22896 0.23278 0.23633 0.24189 Alpha virt. eigenvalues -- 0.24205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166149 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.166149 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.128706 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.255919 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.255921 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.128705 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 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 0.858965 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858965 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.866951 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861655 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.861657 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.866951 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 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.861653 0.000000 14 H 0.000000 0.861655 Mulliken charges: 1 1 C -0.166149 2 C -0.166149 3 C -0.128706 4 C -0.255919 5 C -0.255921 6 C -0.128705 7 H 0.141035 8 H 0.141035 9 H 0.133049 10 H 0.138345 11 H 0.138343 12 H 0.133049 13 H 0.138347 14 H 0.138345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025114 2 C -0.025114 3 C 0.004343 4 C 0.020771 5 C 0.020770 6 C 0.004344 APT charges: 1 1 C -0.191571 2 C -0.191569 3 C -0.107746 4 C -0.298580 5 C -0.298583 6 C -0.107744 7 H 0.161188 8 H 0.161188 9 H 0.154046 10 H 0.141330 11 H 0.141331 12 H 0.154046 13 H 0.141329 14 H 0.141329 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030382 2 C -0.030381 3 C 0.046300 4 C -0.015921 5 C -0.015923 6 C 0.046302 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8444 Y= 0.0000 Z= 0.0000 Tot= 0.8444 N-N= 1.326255591881D+02 E-N=-2.257197564284D+02 KE=-1.967253507555D+01 Exact polarizability: 58.830 0.000 58.572 0.001 0.000 19.529 Approx polarizability: 46.076 0.000 39.303 0.001 0.000 13.158 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 --- -90.4590 -6.5420 -6.4314 -5.6296 -0.0019 0.0262 Low frequencies --- 0.3060 257.2815 424.4733 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.0665897 1.8250087 7.5255937 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 -- -90.4583 257.2813 424.4733 Red. masses -- 1.6443 2.1012 1.9803 Frc consts -- 0.0079 0.0819 0.2102 IR Inten -- 0.0000 0.3602 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.00 0.00 0.12 0.00 0.00 0.18 2 6 0.00 0.00 0.07 0.00 0.00 0.12 0.00 0.00 -0.18 3 6 0.00 0.00 0.06 0.00 0.00 -0.18 0.00 0.00 0.11 4 6 0.00 0.00 -0.14 0.00 0.00 0.05 0.00 0.00 0.01 5 6 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 -0.01 6 6 0.00 0.00 -0.06 0.00 0.00 -0.18 0.00 0.00 -0.11 7 1 0.00 0.00 -0.19 0.00 0.00 0.18 0.00 0.00 0.58 8 1 0.00 0.00 0.19 0.00 0.00 0.18 0.00 0.00 -0.58 9 1 0.00 0.00 0.17 0.00 0.00 -0.49 0.00 0.00 0.18 10 1 0.23 0.15 -0.35 -0.22 -0.01 0.20 0.18 0.01 -0.11 11 1 -0.23 0.15 0.35 -0.22 0.01 0.20 -0.18 0.01 0.11 12 1 0.00 0.00 -0.17 0.00 0.00 -0.49 0.00 0.00 -0.18 13 1 0.23 -0.15 0.35 0.22 -0.01 0.20 0.18 -0.01 0.11 14 1 -0.23 -0.15 -0.35 0.22 0.01 0.20 -0.18 -0.01 -0.11 4 5 6 A A A Frequencies -- 512.2753 555.5137 700.8826 Red. masses -- 5.5623 6.5989 1.0953 Frc consts -- 0.8600 1.1998 0.3170 IR Inten -- 0.4167 0.4354 119.8382 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.19 0.00 0.23 -0.03 0.00 0.00 0.00 0.03 2 6 0.21 -0.19 0.00 0.23 0.03 0.00 0.00 0.00 0.03 3 6 0.15 -0.05 0.00 -0.01 0.39 0.00 0.00 0.00 0.01 4 6 0.22 0.22 0.00 -0.21 0.04 0.00 0.00 0.00 0.06 5 6 -0.22 0.22 0.00 -0.21 -0.04 0.00 0.00 0.00 0.06 6 6 -0.15 -0.05 0.00 -0.01 -0.39 0.00 0.00 0.00 0.01 7 1 -0.26 -0.06 0.00 0.10 0.22 0.00 0.00 0.00 -0.30 8 1 0.26 -0.06 0.00 0.10 -0.22 0.00 0.00 0.00 -0.30 9 1 -0.11 -0.04 0.00 -0.05 0.37 0.00 0.00 0.00 -0.39 10 1 0.27 0.18 -0.02 -0.13 -0.09 0.01 0.25 0.16 -0.20 11 1 -0.27 0.18 0.02 -0.13 0.09 0.01 0.25 -0.16 -0.20 12 1 0.11 -0.04 0.00 -0.05 -0.37 0.00 0.00 0.00 -0.39 13 1 -0.27 0.18 -0.02 -0.13 0.09 -0.01 -0.25 0.16 -0.20 14 1 0.27 0.18 0.02 -0.13 -0.09 -0.01 -0.25 -0.16 -0.20 7 8 9 A A A Frequencies -- 819.8326 822.0701 864.2545 Red. masses -- 1.2757 1.2376 5.7910 Frc consts -- 0.5052 0.4928 2.5485 IR Inten -- 12.2337 0.0000 2.8149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.06 0.26 0.16 0.00 2 6 0.00 0.00 0.05 0.00 0.00 0.06 -0.26 0.16 0.00 3 6 0.00 0.00 0.06 0.00 0.00 0.04 0.00 -0.28 0.00 4 6 0.00 0.00 -0.08 0.00 0.00 0.07 0.18 0.11 0.00 5 6 0.00 0.00 -0.08 0.00 0.00 -0.07 -0.18 0.11 0.00 6 6 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 -0.28 0.00 7 1 0.00 0.00 -0.52 0.00 0.00 0.15 0.22 0.16 0.00 8 1 0.00 0.00 -0.52 0.00 0.00 -0.15 -0.22 0.16 0.00 9 1 0.00 0.00 -0.18 0.00 0.00 -0.61 0.10 -0.25 0.00 10 1 -0.14 -0.23 0.14 0.20 0.00 -0.08 0.20 0.16 -0.04 11 1 -0.14 0.23 0.14 -0.20 0.00 0.08 -0.20 0.16 0.04 12 1 0.00 0.00 -0.18 0.00 0.00 0.61 -0.10 -0.25 0.00 13 1 0.14 -0.23 0.14 0.20 0.00 0.08 -0.20 0.16 -0.04 14 1 0.14 0.23 0.14 -0.20 0.00 -0.08 0.20 0.16 0.04 10 11 12 A A A Frequencies -- 954.3461 957.6803 972.0417 Red. masses -- 1.3806 1.5281 3.6280 Frc consts -- 0.7408 0.8258 2.0197 IR Inten -- 0.3504 0.0000 7.0242 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.08 0.00 0.00 -0.14 -0.07 -0.01 0.00 2 6 0.00 0.00 -0.08 0.00 0.00 0.14 -0.07 0.01 0.00 3 6 0.00 0.00 0.10 0.00 0.00 -0.01 -0.11 0.12 0.00 4 6 0.00 0.00 -0.02 0.00 0.00 -0.07 0.20 0.22 0.00 5 6 0.00 0.00 -0.02 0.00 0.00 0.07 0.20 -0.22 0.00 6 6 0.00 0.00 0.10 0.00 0.00 0.01 -0.11 -0.12 0.00 7 1 0.00 0.00 0.41 0.00 0.00 0.63 -0.15 0.12 0.00 8 1 0.00 0.00 0.42 0.00 0.00 -0.63 -0.15 -0.12 0.00 9 1 0.00 0.00 -0.52 0.00 0.00 0.10 -0.43 0.13 0.00 10 1 0.01 -0.14 0.04 -0.18 0.00 0.06 0.14 0.23 -0.02 11 1 0.01 0.14 0.04 0.18 0.00 -0.06 0.14 -0.23 -0.02 12 1 0.00 0.00 -0.52 0.00 0.00 -0.10 -0.43 -0.13 0.00 13 1 -0.01 -0.14 0.04 -0.18 0.00 -0.06 0.14 -0.23 0.02 14 1 -0.01 0.14 0.04 0.18 0.00 0.06 0.14 0.23 0.02 13 14 15 A A A Frequencies -- 1019.6437 1044.4507 1076.8478 Red. masses -- 2.0344 1.8462 2.3549 Frc consts -- 1.2462 1.1866 1.6089 IR Inten -- 0.0000 19.8485 2.3646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.06 0.06 -0.02 0.00 0.12 0.17 0.00 2 6 0.00 0.00 -0.06 -0.06 -0.02 0.00 0.12 -0.17 0.00 3 6 0.00 0.00 0.14 -0.07 0.11 0.00 0.00 -0.11 0.00 4 6 0.00 0.00 -0.15 0.13 -0.03 0.00 -0.05 0.05 0.00 5 6 0.00 0.00 0.15 -0.13 -0.03 0.00 -0.05 -0.05 0.00 6 6 0.00 0.00 -0.14 0.07 0.11 0.00 0.00 0.11 0.00 7 1 0.00 0.00 -0.15 0.24 -0.37 0.00 0.06 0.24 0.00 8 1 0.00 0.00 0.15 -0.23 -0.37 0.00 0.06 -0.24 0.00 9 1 0.00 0.00 -0.43 -0.11 0.09 0.00 -0.58 -0.09 0.00 10 1 -0.32 -0.05 0.13 0.25 -0.25 -0.01 -0.11 0.08 0.02 11 1 0.32 -0.05 -0.13 -0.25 -0.25 0.01 -0.11 -0.08 0.02 12 1 0.00 0.00 0.43 0.11 0.09 0.00 -0.58 0.09 0.00 13 1 -0.32 0.05 -0.13 -0.25 -0.25 -0.01 -0.11 -0.08 -0.02 14 1 0.32 0.05 0.13 0.25 -0.25 0.01 -0.11 0.08 -0.02 16 17 18 A A A Frequencies -- 1149.2930 1156.0139 1179.8718 Red. masses -- 1.1092 1.0951 1.2056 Frc consts -- 0.8632 0.8622 0.9889 IR Inten -- 0.0004 0.0000 0.1086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.00 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 3 6 0.00 0.00 0.06 0.00 0.00 0.02 -0.04 0.01 0.00 4 6 0.00 0.00 -0.04 0.00 0.00 0.06 0.04 -0.07 0.00 5 6 0.00 0.00 -0.04 0.00 0.00 -0.06 0.04 0.07 0.00 6 6 0.00 0.00 0.06 0.00 0.00 -0.02 -0.04 -0.01 0.00 7 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.30 0.61 0.00 8 1 0.00 0.00 -0.02 0.00 0.00 0.00 -0.30 -0.61 0.00 9 1 0.00 0.00 -0.09 0.00 0.00 -0.01 0.16 -0.01 0.00 10 1 -0.29 0.40 0.00 -0.17 0.47 -0.03 0.05 -0.03 -0.02 11 1 -0.29 -0.40 0.00 0.17 0.47 0.03 0.05 0.03 -0.02 12 1 0.00 0.00 -0.09 0.00 0.00 0.01 0.16 0.01 0.00 13 1 0.29 0.40 0.00 -0.17 -0.47 0.03 0.05 0.03 0.02 14 1 0.29 -0.40 0.00 0.17 -0.47 -0.03 0.05 -0.03 0.02 19 20 21 A A A Frequencies -- 1209.2122 1217.8238 1249.8204 Red. masses -- 1.0189 1.0433 1.1264 Frc consts -- 0.8778 0.9117 1.0367 IR Inten -- 0.0572 11.0266 14.7165 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.01 -0.01 0.00 0.01 0.03 0.00 -0.06 -0.04 0.00 5 6 -0.01 -0.01 0.00 0.01 -0.03 0.00 0.06 -0.04 0.00 6 6 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.00 7 1 -0.16 0.34 0.00 -0.01 0.05 0.00 -0.02 0.03 0.00 8 1 0.16 0.34 0.00 -0.01 -0.05 0.00 0.02 0.03 0.00 9 1 -0.57 0.00 0.00 0.29 -0.01 0.00 -0.05 0.01 0.00 10 1 0.03 -0.13 0.03 -0.32 0.31 0.09 0.33 0.17 -0.32 11 1 -0.03 -0.13 -0.03 -0.32 -0.31 0.09 -0.33 0.17 0.32 12 1 0.57 0.00 0.00 0.29 0.01 0.00 0.05 0.01 0.00 13 1 -0.03 -0.13 0.03 -0.32 -0.31 -0.09 -0.33 0.17 -0.32 14 1 0.03 -0.13 -0.03 -0.32 0.31 -0.09 0.33 0.17 0.32 22 23 24 A A A Frequencies -- 1266.3186 1308.9473 1317.1959 Red. masses -- 1.0842 2.6504 1.3021 Frc consts -- 1.0243 2.6755 1.3311 IR Inten -- 36.8360 12.9002 0.5945 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.03 -0.07 0.00 2 6 -0.01 0.01 0.00 0.00 0.02 0.00 -0.03 -0.07 0.00 3 6 0.00 0.00 0.00 0.04 -0.08 0.00 -0.08 0.02 0.00 4 6 0.05 0.03 0.00 -0.10 0.24 0.00 0.00 0.04 0.00 5 6 0.05 -0.03 0.00 -0.10 -0.24 0.00 0.00 0.04 0.00 6 6 0.00 0.00 0.00 0.04 0.08 0.00 0.08 0.02 0.00 7 1 -0.02 0.02 0.00 -0.12 0.24 0.00 -0.21 0.42 0.00 8 1 -0.02 -0.02 0.00 -0.12 -0.24 0.00 0.21 0.42 0.00 9 1 -0.04 0.00 0.00 0.47 -0.06 0.00 0.42 0.00 0.00 10 1 -0.22 -0.33 0.30 0.18 -0.17 -0.04 0.12 -0.18 0.00 11 1 -0.22 0.33 0.30 0.18 0.17 -0.04 -0.12 -0.18 0.00 12 1 -0.04 0.00 0.00 0.47 0.06 0.00 -0.42 0.00 0.00 13 1 -0.22 0.33 -0.30 0.18 0.17 0.04 -0.12 -0.18 0.00 14 1 -0.22 -0.33 -0.30 0.18 -0.17 0.04 0.12 -0.18 0.00 25 26 27 A A A Frequencies -- 1362.8332 1384.4629 1765.1239 Red. masses -- 1.9118 2.4657 9.2572 Frc consts -- 2.0921 2.7846 16.9934 IR Inten -- 17.2109 1.1203 5.8522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 0.02 0.21 0.00 -0.31 0.31 0.00 2 6 0.02 0.03 0.00 0.02 -0.21 0.00 -0.31 -0.31 0.00 3 6 0.07 -0.06 0.00 -0.14 0.04 0.00 0.39 0.18 0.00 4 6 -0.14 0.11 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 5 6 0.14 0.11 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 6 6 -0.07 -0.06 0.00 -0.14 -0.04 0.00 0.39 -0.18 0.00 7 1 0.11 -0.24 0.00 0.23 -0.29 0.00 -0.22 0.04 0.00 8 1 -0.11 -0.24 0.00 0.23 0.29 0.00 -0.22 -0.04 0.00 9 1 -0.01 -0.03 0.00 0.52 -0.01 0.00 0.00 0.18 0.00 10 1 0.18 -0.40 0.03 0.08 -0.09 0.00 -0.09 0.10 0.05 11 1 -0.18 -0.40 -0.03 0.08 0.09 0.00 -0.09 -0.10 0.05 12 1 0.01 -0.03 0.00 0.52 0.01 0.00 0.00 -0.18 0.00 13 1 -0.18 -0.40 0.03 0.08 0.09 0.00 -0.09 -0.10 -0.05 14 1 0.18 -0.40 -0.03 0.08 -0.09 0.00 -0.09 0.10 -0.05 28 29 30 A A A Frequencies -- 1785.7444 2650.9534 2673.6900 Red. masses -- 9.1277 1.0776 1.0887 Frc consts -- 17.1494 4.4616 4.5855 IR Inten -- 4.4486 0.0000 83.3897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.36 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.36 0.22 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.40 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.05 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 5 6 -0.05 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.06 6 6 0.40 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.06 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.06 -0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.05 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.07 -0.07 -0.05 0.27 0.17 0.38 -0.27 -0.17 -0.38 11 1 -0.07 -0.07 0.05 -0.27 0.17 -0.38 -0.27 0.17 -0.38 12 1 -0.05 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.07 -0.07 -0.05 0.27 -0.17 -0.38 0.27 -0.17 -0.38 14 1 0.07 -0.07 0.05 -0.27 -0.17 0.38 0.27 0.17 -0.38 31 32 33 A A A Frequencies -- 2732.5160 2735.0255 2745.5394 Red. masses -- 1.0524 1.0456 1.0688 Frc consts -- 4.6298 4.6082 4.7467 IR Inten -- 8.3141 51.6878 97.4216 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 -0.02 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 3 6 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 0.05 0.00 4 6 0.03 0.03 0.00 -0.04 -0.02 0.00 0.00 0.01 0.00 5 6 -0.03 0.03 0.00 -0.04 0.02 0.00 0.00 0.01 0.00 6 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.05 0.00 7 1 -0.01 -0.01 0.00 0.02 0.01 0.00 0.32 0.16 0.00 8 1 0.01 -0.01 0.00 0.02 -0.01 0.00 -0.32 0.16 0.00 9 1 0.00 0.09 0.00 0.00 -0.10 0.00 -0.01 -0.60 0.00 10 1 -0.25 -0.16 -0.40 0.25 0.15 0.40 -0.03 -0.02 -0.05 11 1 0.25 -0.16 0.40 0.25 -0.15 0.40 0.03 -0.02 0.05 12 1 0.00 0.09 0.00 0.00 0.10 0.00 0.01 -0.60 0.00 13 1 0.25 -0.16 -0.40 0.25 -0.15 -0.40 0.03 -0.02 -0.05 14 1 -0.25 -0.16 0.40 0.25 0.15 -0.40 -0.03 -0.02 0.05 34 35 36 A A A Frequencies -- 2749.0212 2758.3556 2767.9833 Red. masses -- 1.0684 1.0730 1.0806 Frc consts -- 4.7570 4.8102 4.8780 IR Inten -- 61.8726 74.2765 79.1878 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.04 -0.02 0.00 -0.05 -0.02 0.00 2 6 -0.02 0.00 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 3 6 -0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 7 1 0.28 0.14 0.00 0.55 0.27 0.00 0.57 0.28 0.00 8 1 0.28 -0.14 0.00 -0.55 0.27 0.00 0.57 -0.28 0.00 9 1 0.02 0.63 0.00 0.01 0.35 0.00 -0.01 -0.30 0.00 10 1 0.03 0.02 0.05 0.01 0.01 0.02 -0.02 -0.01 -0.04 11 1 0.03 -0.02 0.05 -0.01 0.01 -0.02 -0.02 0.01 -0.04 12 1 0.02 -0.63 0.00 -0.01 0.35 0.00 -0.01 0.30 0.00 13 1 0.03 -0.02 -0.05 -0.01 0.01 0.02 -0.02 0.01 0.04 14 1 0.03 0.02 -0.05 0.01 0.01 -0.02 -0.02 -0.01 0.04 ------------------- - 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 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 355.78330 363.20905 696.49736 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24345 0.23847 0.12436 Rotational constants (GHZ): 5.07259 4.96888 2.59117 1 imaginary frequencies ignored. Zero-point vibrational energy 299947.7 (Joules/Mol) 71.68922 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 370.17 610.72 737.05 799.26 1008.41 (Kelvin) 1179.55 1182.77 1243.47 1373.09 1377.89 1398.55 1467.04 1502.73 1549.34 1653.57 1663.24 1697.57 1739.78 1752.17 1798.21 1821.95 1883.28 1895.15 1960.81 1991.93 2539.62 2569.28 3814.13 3846.84 3931.48 3935.09 3950.21 3955.22 3968.65 3982.51 Zero-point correction= 0.114244 (Hartree/Particle) Thermal correction to Energy= 0.118939 Thermal correction to Enthalpy= 0.119883 Thermal correction to Gibbs Free Energy= 0.086352 Sum of electronic and zero-point Energies= 0.145956 Sum of electronic and thermal Energies= 0.150650 Sum of electronic and thermal Enthalpies= 0.151595 Sum of electronic and thermal Free Energies= 0.118064 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.635 18.346 70.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 26.001 Vibrational 72.858 12.385 5.515 Vibration 1 0.667 1.750 1.680 Vibration 2 0.786 1.417 0.877 Vibration 3 0.867 1.223 0.628 Vibration 4 0.911 1.128 0.533 Q Log10(Q) Ln(Q) Total Bot 0.190961D-39 -39.719055 -91.456503 Total V=0 0.675221D+13 12.829446 29.540892 Vib (Bot) 0.631493D-52 -52.199632 -120.194093 Vib (Bot) 1 0.755944D+00 -0.121510 -0.279788 Vib (Bot) 2 0.412246D+00 -0.384844 -0.886135 Vib (Bot) 3 0.317318D+00 -0.498505 -1.147851 Vib (Bot) 4 0.281003D+00 -0.551290 -1.269391 Vib (V=0) 0.223290D+01 0.348869 0.803301 Vib (V=0) 1 0.140634D+01 0.148090 0.340990 Vib (V=0) 2 0.114803D+01 0.059954 0.138050 Vib (V=0) 3 0.109219D+01 0.038299 0.088186 Vib (V=0) 4 0.107355D+01 0.030823 0.070973 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.107393D+06 5.030977 11.584253 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143575 -0.000084346 0.000000914 2 6 0.000142164 -0.000086798 0.000001211 3 6 0.000024284 0.000097460 0.000000242 4 6 0.000106630 0.000234926 -0.000001726 5 6 -0.000107041 0.000236556 -0.000002884 6 6 -0.000023566 0.000094062 0.000000185 7 1 0.000022875 -0.000030953 0.000000474 8 1 -0.000023030 -0.000031236 -0.000000099 9 1 0.000002803 -0.000013759 -0.000001431 10 1 -0.000047402 -0.000100584 0.000027592 11 1 0.000047641 -0.000100885 0.000027948 12 1 -0.000002277 -0.000013741 -0.000001402 13 1 0.000047026 -0.000100820 -0.000025439 14 1 -0.000046532 -0.000099882 -0.000025585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236556 RMS 0.000079359 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000133097 RMS 0.000035770 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 --- -0.00050 0.00552 0.00971 0.01663 0.01936 Eigenvalues --- 0.02570 0.02696 0.03261 0.03432 0.03505 Eigenvalues --- 0.03513 0.07600 0.08271 0.08385 0.10011 Eigenvalues --- 0.10463 0.10734 0.10888 0.10992 0.14322 Eigenvalues --- 0.14530 0.16064 0.24836 0.25207 0.25225 Eigenvalues --- 0.25229 0.26438 0.27477 0.27805 0.28123 Eigenvalues --- 0.34549 0.37762 0.40381 0.42449 0.68388 Eigenvalues --- 0.73329 Eigenvalue 1 is -4.99D-04 should be greater than 0.000000 Eigenvector: D24 D23 D27 D26 D22 1 -0.26711 -0.26710 -0.26710 -0.26710 -0.25860 D21 D20 D25 D19 D32 1 -0.25860 -0.25859 -0.25859 -0.25009 0.18254 Angle between quadratic step and forces= 47.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00038371 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76224 0.00013 0.00000 0.00040 0.00040 2.76264 R2 2.53437 0.00011 0.00000 0.00008 0.00008 2.53445 R3 2.05571 0.00002 0.00000 -0.00001 -0.00001 2.05571 R4 2.53436 0.00011 0.00000 0.00009 0.00009 2.53445 R5 2.05571 0.00002 0.00000 -0.00001 -0.00001 2.05571 R6 2.83322 0.00004 0.00000 0.00021 0.00021 2.83343 R7 2.05752 0.00000 0.00000 0.00002 0.00002 2.05755 R8 2.91551 0.00003 0.00000 0.00031 0.00031 2.91582 R9 2.09921 -0.00004 0.00000 -0.00025 -0.00025 2.09895 R10 2.09921 -0.00005 0.00000 -0.00027 -0.00027 2.09895 R11 2.83322 0.00004 0.00000 0.00021 0.00021 2.83343 R12 2.09920 -0.00004 0.00000 -0.00025 -0.00025 2.09895 R13 2.09922 -0.00005 0.00000 -0.00027 -0.00027 2.09895 R14 2.05752 0.00000 0.00000 0.00002 0.00002 2.05755 A1 2.11139 -0.00003 0.00000 -0.00013 -0.00013 2.11125 A2 2.04062 -0.00002 0.00000 -0.00030 -0.00030 2.04033 A3 2.13118 0.00005 0.00000 0.00043 0.00043 2.13160 A4 2.11139 -0.00003 0.00000 -0.00013 -0.00013 2.11125 A5 2.04062 -0.00002 0.00000 -0.00030 -0.00030 2.04033 A6 2.13117 0.00005 0.00000 0.00043 0.00043 2.13160 A7 2.15284 0.00002 0.00000 0.00024 0.00024 2.15309 A8 2.12700 -0.00002 0.00000 -0.00023 -0.00023 2.12677 A9 2.00334 0.00000 0.00000 -0.00002 -0.00002 2.00333 A10 2.01896 0.00001 0.00000 -0.00011 -0.00011 2.01884 A11 1.89318 -0.00002 0.00000 -0.00052 -0.00052 1.89266 A12 1.89316 -0.00002 0.00000 -0.00047 -0.00047 1.89268 A13 1.90496 -0.00001 0.00000 -0.00029 -0.00029 1.90467 A14 1.90493 -0.00001 0.00000 -0.00027 -0.00027 1.90466 A15 1.84033 0.00006 0.00000 0.00186 0.00186 1.84219 A16 2.01896 0.00001 0.00000 -0.00011 -0.00011 2.01884 A17 1.90496 -0.00001 0.00000 -0.00030 -0.00030 1.90466 A18 1.90493 -0.00001 0.00000 -0.00026 -0.00026 1.90467 A19 1.89320 -0.00002 0.00000 -0.00051 -0.00051 1.89268 A20 1.89315 -0.00002 0.00000 -0.00048 -0.00048 1.89266 A21 1.84032 0.00006 0.00000 0.00187 0.00187 1.84219 A22 2.15284 0.00002 0.00000 0.00024 0.00025 2.15309 A23 2.12700 -0.00002 0.00000 -0.00023 -0.00023 2.12677 A24 2.00335 0.00000 0.00000 -0.00002 -0.00002 2.00333 D1 0.00003 0.00000 0.00000 0.00006 0.00006 0.00009 D2 3.14158 0.00000 0.00000 0.00011 0.00011 -3.14150 D3 -3.14152 0.00000 0.00000 0.00001 0.00001 -3.14150 D4 0.00003 0.00000 0.00000 0.00006 0.00006 0.00009 D5 0.00012 0.00000 0.00000 -0.00010 -0.00010 0.00001 D6 -3.14149 0.00000 0.00000 -0.00011 -0.00011 3.14158 D7 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D8 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D9 -0.00009 0.00000 0.00000 0.00010 0.00010 0.00001 D10 3.14149 0.00000 0.00000 0.00009 0.00009 3.14158 D11 3.14156 0.00000 0.00000 0.00005 0.00005 -3.14158 D12 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D13 0.00000 0.00000 0.00000 -0.00020 -0.00020 -0.00020 D14 2.14633 -0.00003 0.00000 -0.00107 -0.00107 2.14526 D15 -2.14627 0.00003 0.00000 0.00061 0.00061 -2.14567 D16 -3.14159 0.00000 0.00000 -0.00019 -0.00019 3.14141 D17 -0.99525 -0.00003 0.00000 -0.00106 -0.00106 -0.99631 D18 0.99533 0.00003 0.00000 0.00062 0.00062 0.99595 D19 0.00014 0.00000 0.00000 0.00014 0.00014 0.00028 D20 2.14026 -0.00003 0.00000 -0.00085 -0.00085 2.13941 D21 -2.13991 0.00003 0.00000 0.00107 0.00107 -2.13883 D22 -2.13997 0.00003 0.00000 0.00114 0.00114 -2.13883 D23 0.00016 0.00000 0.00000 0.00014 0.00014 0.00030 D24 2.00317 0.00006 0.00000 0.00206 0.00206 2.00524 D25 2.14019 -0.00003 0.00000 -0.00078 -0.00078 2.13941 D26 -2.00287 -0.00006 0.00000 -0.00177 -0.00177 -2.00464 D27 0.00015 0.00000 0.00000 0.00015 0.00015 0.00030 D28 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00020 D29 3.14141 0.00000 0.00000 0.00000 0.00000 3.14141 D30 -2.14654 0.00003 0.00000 0.00088 0.00088 -2.14567 D31 0.99507 0.00003 0.00000 0.00088 0.00088 0.99595 D32 2.14607 -0.00003 0.00000 -0.00081 -0.00081 2.14526 D33 -0.99550 -0.00003 0.00000 -0.00081 -0.00081 -0.99631 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001221 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-5.297860D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4617 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.3411 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3411 -DE/DX = 0.0001 ! ! R5 R(2,8) 1.0878 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4993 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0888 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5428 -DE/DX = 0.0 ! ! R9 R(4,10) 1.1109 -DE/DX = 0.0 ! ! R10 R(4,14) 1.1109 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4993 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1109 -DE/DX = 0.0 ! ! R13 R(5,13) 1.1109 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0888 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9735 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.9191 -DE/DX = 0.0 ! ! A3 A(6,1,7) 122.1074 -DE/DX = 0.0001 ! ! A4 A(1,2,3) 120.9736 -DE/DX = 0.0 ! ! A5 A(1,2,8) 116.9191 -DE/DX = 0.0 ! ! A6 A(3,2,8) 122.1073 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 123.3487 -DE/DX = 0.0 ! ! A8 A(2,3,9) 121.8682 -DE/DX = 0.0 ! ! A9 A(4,3,9) 114.7831 -DE/DX = 0.0 ! ! A10 A(3,4,5) 115.6777 -DE/DX = 0.0 ! ! A11 A(3,4,10) 108.4712 -DE/DX = 0.0 ! ! A12 A(3,4,14) 108.4699 -DE/DX = 0.0 ! ! A13 A(5,4,10) 109.1461 -DE/DX = 0.0 ! ! A14 A(5,4,14) 109.1444 -DE/DX = 0.0 ! ! A15 A(10,4,14) 105.4431 -DE/DX = 0.0001 ! ! A16 A(4,5,6) 115.6777 -DE/DX = 0.0 ! ! A17 A(4,5,11) 109.1461 -DE/DX = 0.0 ! ! A18 A(4,5,13) 109.1445 -DE/DX = 0.0 ! ! A19 A(6,5,11) 108.4721 -DE/DX = 0.0 ! ! A20 A(6,5,13) 108.4693 -DE/DX = 0.0 ! ! A21 A(11,5,13) 105.4425 -DE/DX = 0.0001 ! ! A22 A(1,6,5) 123.3487 -DE/DX = 0.0 ! ! A23 A(1,6,12) 121.868 -DE/DX = 0.0 ! ! A24 A(5,6,12) 114.7832 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0019 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0009 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9956 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0015 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0068 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 180.0057 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9958 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0031 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0051 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 179.9944 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0021 -DE/DX = 0.0 ! ! D12 D(8,2,3,9) -0.0026 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0001 -DE/DX = 0.0 ! ! D14 D(2,3,4,10) 122.9757 -DE/DX = 0.0 ! ! D15 D(2,3,4,14) -122.9725 -DE/DX = 0.0 ! ! D16 D(9,3,4,5) 180.0004 -DE/DX = 0.0 ! ! D17 D(9,3,4,10) -57.0239 -DE/DX = 0.0 ! ! D18 D(9,3,4,14) 57.028 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.0078 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 122.6281 -DE/DX = 0.0 ! ! D21 D(3,4,5,13) -122.6075 -DE/DX = 0.0 ! ! D22 D(10,4,5,6) -122.6113 -DE/DX = 0.0 ! ! D23 D(10,4,5,11) 0.009 -DE/DX = 0.0 ! ! D24 D(10,4,5,13) 114.7734 -DE/DX = 0.0001 ! ! D25 D(14,4,5,6) 122.6236 -DE/DX = 0.0 ! ! D26 D(14,4,5,11) -114.7561 -DE/DX = -0.0001 ! ! D27 D(14,4,5,13) 0.0083 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -0.0114 -DE/DX = 0.0 ! ! D29 D(4,5,6,12) 179.9896 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -122.988 -DE/DX = 0.0 ! ! D31 D(11,5,6,12) 57.0131 -DE/DX = 0.0 ! ! D32 D(13,5,6,1) 122.9608 -DE/DX = 0.0 ! ! D33 D(13,5,6,12) -57.0382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-267|Freq|RPM6|ZDO|C6H8|CEJ15|19-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-1.9837659821,-0.6904720344,0.0001003253|C,-0.522 0499804,-0.6905263507,0.0005038487|C,0.1681945969,0.459336656,-0.00004 4286|C,-0.4814034638,1.8105779894,-0.001203554|C,-2.0242248753,1.81063 56332,-0.0017498493|C,-2.6739246756,0.4594451005,-0.000867436|H,-2.476 300108,-1.6604183977,0.0006621673|H,-0.0295874485,-1.6605089202,0.0013 114312|H,1.2568563893,0.4762950002,0.0003358683|H,-0.1173597877,2.3768 545472,0.8824220784|H,-2.388852002,2.3770778312,0.881527579|H,-3.76258 61907,0.4764833777,-0.0010878018|H,-2.3881998593,2.3755556357,-0.88628 19742|H,-0.116764553,2.375598342,-0.8853940868||Version=EM64W-G09RevD. 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Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 19 23:42:51 2018.