Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14804. 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 20-Feb-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\zzy15\Desktop\Transition States\Exercise\Excercise 2\c yclohexadiene_OP_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 -0.90785 5.81569 0.98126 C -1.92213 4.86389 0.8727 C -1.60468 3.53521 0.5915 C -0.27249 3.15805 0.41755 C 0.74145 4.10977 0.52563 C 0.42381 5.43862 0.80789 H -1.15831 6.8631 1.2034 H -2.97182 5.16133 1.01019 H -2.00037 2.94019 1.38792 H -0.06459 2.39168 1.13473 H 1.79146 3.81284 0.38858 H 1.22333 6.1887 0.89324 H -2.12846 3.26729 -0.30224 H -0.19239 2.71974 -0.55526 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) 1.07 estimate D2E/DX2 ! ! R8 R(3,13) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.3948 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,14) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.3951 estimate D2E/DX2 ! ! R13 R(5,11) 1.0998 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) 120.0105 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.9942 estimate D2E/DX2 ! ! A8 A(2,3,9) 107.1891 estimate D2E/DX2 ! ! A9 A(2,3,13) 107.1891 estimate D2E/DX2 ! ! A10 A(4,3,9) 107.1891 estimate D2E/DX2 ! ! A11 A(4,3,13) 107.1891 estimate D2E/DX2 ! ! A12 A(9,3,13) 107.544 estimate D2E/DX2 ! ! A13 A(3,4,5) 119.994 estimate D2E/DX2 ! ! A14 A(3,4,10) 107.1891 estimate D2E/DX2 ! ! A15 A(3,4,14) 107.1891 estimate D2E/DX2 ! ! A16 A(5,4,10) 107.1891 estimate D2E/DX2 ! ! A17 A(5,4,14) 107.1891 estimate D2E/DX2 ! ! A18 A(10,4,14) 107.5441 estimate D2E/DX2 ! ! A19 A(4,5,6) 120.0047 estimate D2E/DX2 ! ! A20 A(4,5,11) 120.0113 estimate D2E/DX2 ! ! A21 A(6,5,11) 119.984 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) 122.3369 estimate D2E/DX2 ! ! D11 D(1,2,3,13) -122.4506 estimate D2E/DX2 ! ! D12 D(8,2,3,4) -179.9777 estimate D2E/DX2 ! ! D13 D(8,2,3,9) -57.584 estimate D2E/DX2 ! ! D14 D(8,2,3,13) 57.6285 estimate D2E/DX2 ! ! D15 D(2,3,4,5) 0.0341 estimate D2E/DX2 ! ! D16 D(2,3,4,10) 122.4278 estimate D2E/DX2 ! ! D17 D(2,3,4,14) -122.3596 estimate D2E/DX2 ! ! D18 D(9,3,4,5) -122.3596 estimate D2E/DX2 ! ! D19 D(9,3,4,10) 0.0341 estimate D2E/DX2 ! ! D20 D(9,3,4,14) 115.2467 estimate D2E/DX2 ! ! D21 D(13,3,4,5) 122.4278 estimate D2E/DX2 ! ! D22 D(13,3,4,10) -115.1785 estimate D2E/DX2 ! ! D23 D(13,3,4,14) 0.0341 estimate D2E/DX2 ! ! D24 D(3,4,5,6) 0.0131 estimate D2E/DX2 ! ! D25 D(3,4,5,11) -179.9995 estimate D2E/DX2 ! ! D26 D(10,4,5,6) -122.3806 estimate D2E/DX2 ! ! D27 D(10,4,5,11) 57.6068 estimate D2E/DX2 ! ! D28 D(14,4,5,6) 122.4068 estimate D2E/DX2 ! ! D29 D(14,4,5,11) -57.6058 estimate D2E/DX2 ! ! D30 D(4,5,6,1) -0.0376 estimate D2E/DX2 ! ! D31 D(4,5,6,12) 179.9881 estimate D2E/DX2 ! ! D32 D(11,5,6,1) 179.975 estimate D2E/DX2 ! ! D33 D(11,5,6,12) 0.0007 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 -0.907848 5.815689 0.981255 2 6 0 -1.922127 4.863887 0.872698 3 6 0 -1.604676 3.535212 0.591505 4 6 0 -0.272494 3.158053 0.417554 5 6 0 0.741452 4.109772 0.525631 6 6 0 0.423810 5.438622 0.807890 7 1 0 -1.158310 6.863097 1.203398 8 1 0 -2.971824 5.161331 1.010192 9 1 0 -2.000366 2.940194 1.387924 10 1 0 -0.064593 2.391679 1.134735 11 1 0 1.791464 3.812842 0.388583 12 1 0 1.223331 6.188696 0.893239 13 1 0 -2.128455 3.267287 -0.302236 14 1 0 -0.192386 2.719742 -0.555259 --------------------------------------------------------------------- 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 3.102812 1.993031 1.070000 1.993645 3.103068 10 H 3.529657 3.103370 1.993645 1.070000 1.993129 11 H 3.413055 3.889707 3.413506 2.165528 1.099761 12 H 2.165365 3.413128 3.889684 3.412999 2.165471 13 H 3.103479 1.993031 1.070000 1.993645 3.103468 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 3.529194 4.016500 2.453541 0.000000 10 H 3.103100 4.603750 4.017272 2.027853 0.000000 11 H 2.165516 4.320781 4.989362 4.017234 2.453853 12 H 1.099604 2.494641 4.320704 4.603227 4.016766 13 H 3.530033 4.017209 2.453801 1.726278 2.662911 14 H 3.103254 4.603616 4.017122 2.663334 1.726278 11 12 13 14 11 H 0.000000 12 H 2.494420 0.000000 13 H 4.017540 4.604157 0.000000 14 H 2.453848 4.016969 2.027853 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 1.269111 0.698210 -0.000030 2 6 0 0.060406 1.394991 -0.000382 3 6 0 -1.147094 0.697019 0.000211 4 6 0 -1.146240 -0.698408 -0.000042 5 6 0 0.062214 -1.394954 -0.000170 6 6 0 1.269996 -0.696618 0.000233 7 1 0 2.221011 1.248691 -0.000048 8 1 0 0.060048 2.494646 0.000188 9 1 0 -1.694405 1.012740 0.863734 10 1 0 -1.693677 -1.015113 0.863039 11 1 0 0.063220 -2.494715 -0.000378 12 1 0 2.222553 -1.245949 0.000330 13 1 0 -1.695434 1.013053 -0.862543 14 1 0 -1.693678 -1.014799 -0.863239 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4407744 5.3308802 2.7816560 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 135.4716778225 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) = 0.879206848811E-01 A.U. after 13 cycles NFock= 12 Conv=0.94D-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 -- -1.14717 -0.98014 -0.96601 -0.79767 -0.77591 Alpha occ. eigenvalues -- -0.64310 -0.61667 -0.57635 -0.54816 -0.50777 Alpha occ. eigenvalues -- -0.49784 -0.46478 -0.42785 -0.42121 -0.40891 Alpha occ. eigenvalues -- -0.30096 Alpha virt. eigenvalues -- 0.01037 0.08063 0.15893 0.16135 0.18880 Alpha virt. eigenvalues -- 0.19408 0.19793 0.20386 0.21587 0.21817 Alpha virt. eigenvalues -- 0.22484 0.23049 0.23386 0.24108 0.24632 Alpha virt. eigenvalues -- 0.25478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.170468 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.126109 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.278416 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.278392 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.126119 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.170474 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 0.859419 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863825 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850875 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850892 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863811 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.859422 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 0.850885 0.000000 14 H 0.000000 0.850894 Mulliken charges: 1 1 C -0.170468 2 C -0.126109 3 C -0.278416 4 C -0.278392 5 C -0.126119 6 C -0.170474 7 H 0.140581 8 H 0.136175 9 H 0.149125 10 H 0.149108 11 H 0.136189 12 H 0.140578 13 H 0.149115 14 H 0.149106 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.029887 2 C 0.010066 3 C 0.019824 4 C 0.019822 5 C 0.010070 6 C -0.029896 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0054 Y= -0.0007 Z= 0.0008 Tot= 1.0054 N-N= 1.354716778225D+02 E-N=-2.307079102867D+02 KE=-1.989862373617D+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 -0.080366878 -0.005231535 0.005019626 2 6 0.013058996 0.131265096 0.024567721 3 6 -0.096427852 -0.026601052 0.002123291 4 6 0.066214206 -0.072553668 -0.019111141 5 6 0.062784029 0.117059772 0.018016251 6 6 0.064634512 -0.046277140 -0.013907293 7 1 0.001764600 -0.005721180 -0.001244549 8 1 0.005128867 -0.001422440 -0.000710481 9 1 -0.022349868 -0.021834915 0.023091096 10 1 0.012612693 -0.031740270 0.018502809 11 1 -0.005178999 0.001483491 0.000681439 12 1 -0.004702639 -0.003881460 -0.000392973 13 1 -0.026070926 -0.012337008 -0.026031531 14 1 0.008899259 -0.022207691 -0.030604265 ------------------------------------------------------------------- Cartesian Forces: Max 0.131265096 RMS 0.042311780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.155507015 RMS 0.029467201 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 --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02157 0.02157 0.04370 0.04617 0.06578 Eigenvalues --- 0.06791 0.11021 0.11025 0.11065 0.13262 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22024 0.22121 0.33709 0.33720 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.42158 0.42210 0.46412 0.46453 0.46466 Eigenvalues --- 0.46497 RFO step: Lambda=-1.13074438D-01 EMin= 2.15138226D-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)= 0.05733407 RMS(Int)= 0.00073944 Iteration 2 RMS(Cart)= 0.00094027 RMS(Int)= 0.00025274 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00025274 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63647 -0.03458 0.00000 -0.04264 -0.04287 2.59360 R2 2.63584 0.05950 0.00000 0.06075 0.06031 2.69615 R3 2.07796 -0.00610 0.00000 -0.00889 -0.00889 2.06908 R4 2.63562 0.10283 0.00000 0.12000 0.12020 2.75583 R5 2.07805 -0.00537 0.00000 -0.00782 -0.00782 2.07023 R6 2.63697 0.15551 0.00000 0.18349 0.18394 2.82091 R7 2.02201 0.03759 0.00000 0.05078 0.05078 2.07279 R8 2.02201 0.03759 0.00000 0.05078 0.05078 2.07279 R9 2.63584 0.10270 0.00000 0.11988 0.12009 2.75592 R10 2.02201 0.03759 0.00000 0.05077 0.05077 2.07278 R11 2.02201 0.03759 0.00000 0.05078 0.05078 2.07278 R12 2.63643 -0.03456 0.00000 -0.04262 -0.04285 2.59358 R13 2.07825 -0.00543 0.00000 -0.00791 -0.00791 2.07034 R14 2.07795 -0.00610 0.00000 -0.00888 -0.00888 2.06907 A1 2.09437 0.01999 0.00000 0.02071 0.01995 2.11431 A2 2.09435 -0.00959 0.00000 -0.00939 -0.00901 2.08534 A3 2.09447 -0.01040 0.00000 -0.01132 -0.01094 2.08354 A4 2.09455 0.01110 0.00000 0.02105 0.02095 2.11549 A5 2.09406 -0.00557 0.00000 -0.01058 -0.01053 2.08353 A6 2.09458 -0.00553 0.00000 -0.01047 -0.01042 2.08416 A7 2.09429 -0.03111 0.00000 -0.04177 -0.04091 2.05339 A8 1.87080 0.00729 0.00000 0.00654 0.00659 1.87740 A9 1.87080 0.00731 0.00000 0.00659 0.00664 1.87744 A10 1.87080 0.01325 0.00000 0.02476 0.02450 1.89530 A11 1.87080 0.01325 0.00000 0.02475 0.02449 1.89529 A12 1.87700 -0.00920 0.00000 -0.02117 -0.02140 1.85560 A13 2.09429 -0.03111 0.00000 -0.04178 -0.04091 2.05338 A14 1.87080 0.01324 0.00000 0.02475 0.02450 1.89530 A15 1.87080 0.01326 0.00000 0.02478 0.02452 1.89532 A16 1.87080 0.00730 0.00000 0.00656 0.00662 1.87742 A17 1.87080 0.00729 0.00000 0.00655 0.00660 1.87740 A18 1.87700 -0.00920 0.00000 -0.02117 -0.02140 1.85560 A19 2.09448 0.01113 0.00000 0.02109 0.02098 2.11546 A20 2.09459 -0.00555 0.00000 -0.01050 -0.01044 2.08415 A21 2.09411 -0.00558 0.00000 -0.01059 -0.01054 2.08358 A22 2.09440 0.02000 0.00000 0.02071 0.01994 2.11434 A23 2.09453 -0.01041 0.00000 -0.01134 -0.01096 2.08358 A24 2.09426 -0.00959 0.00000 -0.00937 -0.00899 2.08527 D1 0.00056 0.00000 0.00000 -0.00003 -0.00003 0.00054 D2 3.14078 0.00003 0.00000 0.00011 0.00011 3.14088 D3 -3.14112 0.00000 0.00000 -0.00005 -0.00005 -3.14117 D4 -0.00091 0.00002 0.00000 0.00009 0.00009 -0.00082 D5 0.00026 0.00000 0.00000 -0.00001 -0.00001 0.00025 D6 3.14140 0.00000 0.00000 0.00002 0.00002 3.14143 D7 -3.14124 0.00001 0.00000 0.00001 0.00001 -3.14123 D8 -0.00010 0.00001 0.00000 0.00004 0.00004 -0.00005 D9 -0.00099 0.00002 0.00000 0.00007 0.00007 -0.00092 D10 2.13518 0.00176 0.00000 0.00908 0.00919 2.14437 D11 -2.13717 -0.00174 0.00000 -0.00897 -0.00908 -2.14625 D12 -3.14120 -0.00001 0.00000 -0.00006 -0.00006 -3.14127 D13 -1.00503 0.00174 0.00000 0.00895 0.00906 -0.99597 D14 1.00581 -0.00177 0.00000 -0.00910 -0.00921 0.99659 D15 0.00060 -0.00001 0.00000 -0.00003 -0.00003 0.00056 D16 2.13677 -0.00116 0.00000 0.00011 -0.00001 2.13676 D17 -2.13558 0.00114 0.00000 -0.00018 -0.00005 -2.13563 D18 -2.13558 0.00115 0.00000 -0.00016 -0.00003 -2.13561 D19 0.00059 0.00000 0.00000 -0.00001 -0.00001 0.00058 D20 2.01143 0.00230 0.00000 -0.00030 -0.00006 2.01138 D21 2.13677 -0.00115 0.00000 0.00015 0.00003 2.13679 D22 -2.01024 -0.00230 0.00000 0.00030 0.00005 -2.01019 D23 0.00060 0.00000 0.00000 0.00000 0.00000 0.00060 D24 0.00023 -0.00002 0.00000 -0.00006 -0.00005 0.00017 D25 -3.14158 -0.00001 0.00000 -0.00001 -0.00001 3.14159 D26 -2.13594 -0.00177 0.00000 -0.00907 -0.00919 -2.14513 D27 1.00543 -0.00175 0.00000 -0.00903 -0.00914 0.99629 D28 2.13640 0.00174 0.00000 0.00898 0.00909 2.14550 D29 -1.00541 0.00175 0.00000 0.00902 0.00914 -0.99627 D30 -0.00066 0.00001 0.00000 0.00006 0.00006 -0.00060 D31 3.14138 0.00001 0.00000 0.00002 0.00002 3.14141 D32 3.14116 0.00000 0.00000 0.00001 0.00002 3.14117 D33 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.155507 0.000450 NO RMS Force 0.029467 0.000300 NO Maximum Displacement 0.177547 0.001800 NO RMS Displacement 0.057197 0.001200 NO Predicted change in Energy=-5.492615D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.920316 5.829056 0.984793 2 6 0 -1.936596 4.912245 0.883223 3 6 0 -1.662852 3.509969 0.591020 4 6 0 -0.237746 3.106509 0.404922 5 6 0 0.780783 4.142863 0.529101 6 6 0 0.441802 5.443355 0.807426 7 1 0 -1.158058 6.874778 1.205627 8 1 0 -2.972226 5.239961 1.025461 9 1 0 -2.092142 2.912370 1.404480 10 1 0 0.000541 2.319446 1.130780 11 1 0 1.835927 3.878707 0.398027 12 1 0 1.229679 6.198644 0.894654 13 1 0 -2.222409 3.245072 -0.314440 14 1 0 -0.129408 2.653129 -0.587968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372473 0.000000 3 C 2.466695 1.458320 0.000000 4 C 2.866079 2.524984 1.492762 0.000000 5 C 2.438163 2.846314 2.525023 1.458373 0.000000 6 C 1.426741 2.438155 2.866074 2.466706 1.372462 7 H 1.094908 2.135790 3.457528 3.960802 3.417624 8 H 2.135187 1.095518 2.212707 3.523360 3.941457 9 H 3.171178 2.072536 1.096874 2.115559 3.245628 10 H 3.631342 3.245981 2.115552 1.096868 2.072593 11 H 3.427102 3.941515 3.523445 2.212794 1.095576 12 H 2.183391 3.417638 3.960795 3.457523 2.135737 13 H 3.171817 2.072571 1.096874 2.115554 3.246036 14 H 3.631201 3.245603 2.115570 1.096869 2.072582 6 7 8 9 10 6 C 0.000000 7 H 2.183367 0.000000 8 H 3.427025 2.448733 0.000000 9 H 3.630872 4.075872 2.517119 0.000000 10 H 3.171446 4.700957 4.168674 2.192212 0.000000 11 H 2.135255 4.311914 5.036370 4.168510 2.517312 12 H 1.094906 2.501029 4.311866 4.700427 4.076114 13 H 3.631673 4.076544 2.517369 1.755662 2.808372 14 H 3.171555 4.700790 4.168509 2.808804 1.755656 11 12 13 14 11 H 0.000000 12 H 2.448731 0.000000 13 H 4.168836 4.701319 0.000000 14 H 2.517294 4.076268 2.192229 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 1.276162 0.713797 -0.000028 2 6 0 0.101234 1.423182 -0.000359 3 6 0 -1.190322 0.745997 0.000207 4 6 0 -1.189841 -0.746765 -0.000061 5 6 0 0.102203 -1.423131 -0.000142 6 6 0 1.276634 -0.712944 0.000226 7 1 0 2.230092 1.251237 -0.000064 8 1 0 0.134593 2.518192 0.000131 9 1 0 -1.746933 1.095388 0.878411 10 1 0 -1.746736 -1.096824 0.877689 11 1 0 0.136263 -2.518177 -0.000335 12 1 0 2.230894 -1.249793 0.000328 13 1 0 -1.747918 1.095695 -0.877251 14 1 0 -1.746676 -1.096534 -0.877966 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1529177 5.1175875 2.6512836 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 133.4930972594 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\cyclohexadiene_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000003 0.000005 0.000147 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) = 0.405806147944E-01 A.U. after 12 cycles NFock= 11 Conv=0.37D-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 -0.043614006 -0.007352000 0.001844656 2 6 0.020253679 0.053736733 0.008990571 3 6 -0.027360431 -0.009399091 0.000224251 4 6 0.017747296 -0.022136084 -0.005654154 5 6 0.013192130 0.055695438 0.009845165 6 6 0.032540479 -0.028904235 -0.008109980 7 1 0.003157022 -0.002699888 -0.000761951 8 1 0.003059031 -0.004849352 -0.001213556 9 1 -0.006888651 -0.007804134 0.007114773 10 1 0.003332858 -0.010701519 0.005773068 11 1 -0.005336198 -0.002479548 -0.000075318 12 1 -0.004174384 -0.000619022 0.000200088 13 1 -0.008064764 -0.004800887 -0.008418538 14 1 0.002155939 -0.007686410 -0.009759076 ------------------------------------------------------------------- Cartesian Forces: Max 0.055695438 RMS 0.017651265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039912192 RMS 0.009711701 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= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0315D-01 Trust test= 8.62D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02151 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04482 0.04712 0.06567 Eigenvalues --- 0.06819 0.10772 0.10807 0.10866 0.13043 Eigenvalues --- 0.15928 0.16000 0.16000 0.16000 0.21881 Eigenvalues --- 0.22000 0.22038 0.33622 0.33714 0.33725 Eigenvalues --- 0.33726 0.37230 0.37230 0.37230 0.37642 Eigenvalues --- 0.42311 0.42835 0.44756 0.46456 0.46469 Eigenvalues --- 0.62408 RFO step: Lambda=-5.08735692D-03 EMin= 2.15146838D-02 Quartic linear search produced a step of 0.61052. Iteration 1 RMS(Cart)= 0.03302283 RMS(Int)= 0.00056766 Iteration 2 RMS(Cart)= 0.00059967 RMS(Int)= 0.00033587 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00033587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59360 -0.02502 -0.02617 -0.05055 -0.07705 2.51655 R2 2.69615 0.02237 0.03682 0.01462 0.05082 2.74697 R3 2.06908 -0.00342 -0.00542 -0.00790 -0.01332 2.05575 R4 2.75583 0.03195 0.07339 0.00400 0.07765 2.83348 R5 2.07023 -0.00450 -0.00477 -0.01397 -0.01875 2.05148 R6 2.82091 0.03991 0.11230 -0.02261 0.09031 2.91122 R7 2.07279 0.01222 0.03100 0.00565 0.03665 2.10944 R8 2.07279 0.01222 0.03101 0.00564 0.03664 2.10944 R9 2.75592 0.03191 0.07332 0.00400 0.07758 2.83351 R10 2.07278 0.01222 0.03100 0.00565 0.03665 2.10943 R11 2.07278 0.01222 0.03100 0.00565 0.03665 2.10943 R12 2.59358 -0.02501 -0.02616 -0.05054 -0.07702 2.51655 R13 2.07034 -0.00453 -0.00483 -0.01405 -0.01888 2.05146 R14 2.06907 -0.00341 -0.00542 -0.00789 -0.01331 2.05576 A1 2.11431 0.00433 0.01218 -0.01188 -0.00077 2.11354 A2 2.08534 0.00040 -0.00550 0.03004 0.02507 2.11041 A3 2.08354 -0.00473 -0.00668 -0.01816 -0.02430 2.05924 A4 2.11549 0.00669 0.01279 0.02654 0.03916 2.15465 A5 2.08353 0.00054 -0.00643 0.02468 0.01834 2.10187 A6 2.08416 -0.00723 -0.00636 -0.05122 -0.05750 2.02667 A7 2.05339 -0.01103 -0.02498 -0.01466 -0.03839 2.01500 A8 1.87740 0.00358 0.00403 0.01397 0.01797 1.89536 A9 1.87744 0.00359 0.00406 0.01408 0.01810 1.89554 A10 1.89530 0.00377 0.01496 0.00001 0.01479 1.91009 A11 1.89529 0.00377 0.01495 0.00001 0.01479 1.91009 A12 1.85560 -0.00323 -0.01306 -0.01384 -0.02710 1.82850 A13 2.05338 -0.01102 -0.02498 -0.01466 -0.03839 2.01499 A14 1.89530 0.00377 0.01496 -0.00001 0.01477 1.91007 A15 1.89532 0.00377 0.01497 0.00002 0.01481 1.91014 A16 1.87742 0.00359 0.00404 0.01405 0.01805 1.89546 A17 1.87740 0.00358 0.00403 0.01402 0.01802 1.89542 A18 1.85560 -0.00323 -0.01306 -0.01383 -0.02709 1.82851 A19 2.11546 0.00670 0.01281 0.02655 0.03919 2.15465 A20 2.08415 -0.00723 -0.00638 -0.05121 -0.05750 2.02665 A21 2.08358 0.00054 -0.00643 0.02465 0.01831 2.10189 A22 2.11434 0.00433 0.01218 -0.01191 -0.00080 2.11354 A23 2.08358 -0.00474 -0.00669 -0.01819 -0.02434 2.05924 A24 2.08527 0.00041 -0.00549 0.03009 0.02514 2.11041 D1 0.00054 0.00000 -0.00002 -0.00037 -0.00040 0.00014 D2 3.14088 0.00002 0.00006 0.00084 0.00093 -3.14137 D3 -3.14117 -0.00001 -0.00003 -0.00050 -0.00055 3.14147 D4 -0.00082 0.00001 0.00005 0.00071 0.00078 -0.00004 D5 0.00025 0.00000 -0.00001 -0.00022 -0.00023 0.00002 D6 3.14143 0.00000 0.00001 0.00021 0.00022 -3.14154 D7 -3.14123 0.00000 0.00000 -0.00009 -0.00008 -3.14132 D8 -0.00005 0.00001 0.00003 0.00034 0.00036 0.00030 D9 -0.00092 0.00001 0.00004 0.00055 0.00058 -0.00034 D10 2.14437 0.00013 0.00561 0.00165 0.00729 2.15167 D11 -2.14625 -0.00010 -0.00554 -0.00064 -0.00623 -2.15248 D12 -3.14127 -0.00001 -0.00004 -0.00072 -0.00075 3.14117 D13 -0.99597 0.00010 0.00553 0.00038 0.00596 -0.99001 D14 0.99659 -0.00013 -0.00563 -0.00191 -0.00756 0.98904 D15 0.00056 -0.00001 -0.00002 -0.00017 -0.00019 0.00037 D16 2.13676 -0.00010 -0.00001 0.00799 0.00793 2.14469 D17 -2.13563 0.00009 -0.00003 -0.00833 -0.00830 -2.14393 D18 -2.13561 0.00009 -0.00002 -0.00827 -0.00822 -2.14383 D19 0.00058 0.00000 -0.00001 -0.00010 -0.00011 0.00048 D20 2.01138 0.00018 -0.00003 -0.01643 -0.01634 1.99504 D21 2.13679 -0.00009 0.00002 0.00806 0.00802 2.14482 D22 -2.01019 -0.00018 0.00003 0.01623 0.01614 -1.99406 D23 0.00060 0.00000 0.00000 -0.00010 -0.00009 0.00051 D24 0.00017 -0.00001 -0.00003 -0.00040 -0.00043 -0.00026 D25 3.14159 0.00000 -0.00001 -0.00006 -0.00007 3.14152 D26 -2.14513 -0.00012 -0.00561 -0.00153 -0.00717 -2.15230 D27 0.99629 -0.00012 -0.00558 -0.00118 -0.00680 0.98948 D28 2.14550 0.00011 0.00555 0.00075 0.00634 2.15184 D29 -0.99627 0.00011 0.00558 0.00109 0.00671 -0.98957 D30 -0.00060 0.00001 0.00004 0.00061 0.00065 0.00005 D31 3.14141 0.00000 0.00001 0.00019 0.00021 -3.14157 D32 3.14117 0.00000 0.00001 0.00027 0.00028 3.14145 D33 -0.00001 0.00000 -0.00001 -0.00015 -0.00016 -0.00017 Item Value Threshold Converged? Maximum Force 0.039912 0.000450 NO RMS Force 0.009712 0.000300 NO Maximum Displacement 0.101630 0.001800 NO RMS Displacement 0.032955 0.001200 NO Predicted change in Energy=-6.790476D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930770 5.840406 0.987891 2 6 0 -1.916148 4.950028 0.889484 3 6 0 -1.691289 3.497952 0.590901 4 6 0 -0.220562 3.081583 0.398794 5 6 0 0.784911 4.185284 0.537175 6 6 0 0.457001 5.447490 0.806891 7 1 0 -1.141200 6.885139 1.206263 8 1 0 -2.948850 5.255447 1.026490 9 1 0 -2.145032 2.891496 1.410892 10 1 0 0.034890 2.273963 1.125798 11 1 0 1.824878 3.903839 0.403924 12 1 0 1.221290 6.216208 0.898425 13 1 0 -2.276189 3.226993 -0.320429 14 1 0 -0.095952 2.610277 -0.605392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.331701 0.000000 3 C 2.494610 1.499413 0.000000 4 C 2.909043 2.570384 1.540554 0.000000 5 C 2.426136 2.829254 2.570385 1.499428 0.000000 6 C 1.453635 2.426134 2.909038 2.494624 1.331703 7 H 1.087858 2.108448 3.486303 3.995825 3.383312 8 H 2.101502 1.085598 2.204537 3.544466 3.914798 9 H 3.217053 2.135838 1.116268 2.182672 3.319915 10 H 3.697436 3.320199 2.182649 1.116262 2.135921 11 H 3.418319 3.914787 3.544451 2.204531 1.085586 12 H 2.186457 3.383314 3.995824 3.486322 2.108454 13 H 3.217418 2.135970 1.116265 2.182665 3.320262 14 H 3.697189 3.319970 2.182701 1.116264 2.135891 6 7 8 9 10 6 C 0.000000 7 H 2.186454 0.000000 8 H 3.418322 2.440454 0.000000 9 H 3.697093 4.122953 2.526292 0.000000 10 H 3.217321 4.759476 4.219219 2.283568 0.000000 11 H 2.101506 4.281299 5.000291 4.218886 2.526194 12 H 1.087862 2.474589 4.281300 4.759039 4.123172 13 H 3.697538 4.123230 2.526121 1.768398 2.888066 14 H 3.217154 4.759106 4.218884 2.888461 1.768401 11 12 13 14 11 H 0.000000 12 H 2.440472 0.000000 13 H 4.219189 4.759556 0.000000 14 H 2.526184 4.123025 2.283632 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 1.277518 0.726799 0.000001 2 6 0 0.137200 1.414623 -0.000051 3 6 0 -1.216714 0.770296 0.000117 4 6 0 -1.216747 -0.770258 -0.000112 5 6 0 0.137161 -1.414631 0.000035 6 6 0 1.277499 -0.726836 0.000057 7 1 0 2.238174 1.237263 -0.000243 8 1 0 0.149888 2.500147 -0.000301 9 1 0 -1.787586 1.141698 0.884549 10 1 0 -1.788060 -1.141870 0.883939 11 1 0 0.149800 -2.500144 -0.000057 12 1 0 2.238147 -1.237326 0.000144 13 1 0 -1.788136 1.141953 -0.883849 14 1 0 -1.787727 -1.141679 -0.884462 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1028494 4.9908324 2.6050915 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 132.7941740479 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\cyclohexadiene_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000011 0.000172 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) = 0.324105836168E-01 A.U. after 11 cycles NFock= 10 Conv=0.81D-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 0.003919161 0.010940290 0.001810326 2 6 -0.008653590 -0.008874620 -0.001081813 3 6 -0.004255397 -0.002194588 -0.000095645 4 6 0.002351916 -0.004051529 -0.000961341 5 6 0.002272889 -0.011972434 -0.002507071 6 6 0.002856535 0.011233495 0.001976973 7 1 0.002084712 0.001563133 0.000153704 8 1 -0.003237447 -0.002342667 -0.000205054 9 1 0.001619063 0.001719086 -0.001561281 10 1 -0.000812255 0.002412281 -0.001242597 11 1 0.001411428 -0.003657373 -0.000810865 12 1 -0.000874169 0.002400117 0.000530463 13 1 0.001877115 0.001071095 0.001839139 14 1 -0.000559962 0.001753714 0.002155060 ------------------------------------------------------------------- Cartesian Forces: Max 0.011972434 RMS 0.004110890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015935077 RMS 0.003108090 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= -8.17D-03 DEPred=-6.79D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4485D-01 Trust test= 1.20D+00 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04581 0.04778 0.06571 Eigenvalues --- 0.06812 0.10526 0.10567 0.10614 0.12854 Eigenvalues --- 0.14589 0.16000 0.16000 0.16001 0.21673 Eigenvalues --- 0.21951 0.22000 0.33713 0.33720 0.33726 Eigenvalues --- 0.33828 0.37230 0.37230 0.37230 0.37735 Eigenvalues --- 0.42263 0.42907 0.46340 0.46465 0.49605 Eigenvalues --- 0.53119 RFO step: Lambda=-1.28600622D-03 EMin= 2.15157439D-02 Quartic linear search produced a step of -0.11052. Iteration 1 RMS(Cart)= 0.01266338 RMS(Int)= 0.00009813 Iteration 2 RMS(Cart)= 0.00010085 RMS(Int)= 0.00002564 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.51655 0.01594 0.00852 0.02022 0.02876 2.54531 R2 2.74697 0.00579 -0.00562 0.02021 0.01464 2.76161 R3 2.05575 0.00113 0.00147 0.00106 0.00253 2.05828 R4 2.83348 -0.00022 -0.00858 0.01151 0.00290 2.83638 R5 2.05148 0.00239 0.00207 0.00370 0.00577 2.05726 R6 2.91122 0.00118 -0.00998 0.01632 0.00629 2.91752 R7 2.10944 -0.00274 -0.00405 -0.00080 -0.00485 2.10459 R8 2.10944 -0.00275 -0.00405 -0.00082 -0.00487 2.10457 R9 2.83351 -0.00023 -0.00857 0.01148 0.00289 2.83639 R10 2.10943 -0.00274 -0.00405 -0.00081 -0.00486 2.10457 R11 2.10943 -0.00274 -0.00405 -0.00081 -0.00486 2.10457 R12 2.51655 0.01593 0.00851 0.02021 0.02875 2.54531 R13 2.05146 0.00240 0.00209 0.00370 0.00578 2.05724 R14 2.05576 0.00113 0.00147 0.00105 0.00252 2.05829 A1 2.11354 -0.00190 0.00009 -0.00336 -0.00320 2.11035 A2 2.11041 0.00337 -0.00277 0.01841 0.01559 2.12600 A3 2.05924 -0.00147 0.00269 -0.01504 -0.01240 2.04684 A4 2.15465 -0.00066 -0.00433 0.00328 -0.00103 2.15362 A5 2.10187 0.00362 -0.00203 0.02165 0.01962 2.12149 A6 2.02667 -0.00296 0.00635 -0.02494 -0.01859 2.00808 A7 2.01500 0.00256 0.00424 0.00007 0.00422 2.01922 A8 1.89536 -0.00083 -0.00199 0.00030 -0.00167 1.89370 A9 1.89554 -0.00084 -0.00200 0.00023 -0.00176 1.89379 A10 1.91009 -0.00091 -0.00163 -0.00083 -0.00246 1.90764 A11 1.91009 -0.00091 -0.00163 -0.00081 -0.00244 1.90765 A12 1.82850 0.00077 0.00300 0.00117 0.00416 1.83266 A13 2.01499 0.00256 0.00424 0.00008 0.00423 2.01922 A14 1.91007 -0.00091 -0.00163 -0.00082 -0.00245 1.90762 A15 1.91014 -0.00091 -0.00164 -0.00084 -0.00246 1.90767 A16 1.89546 -0.00083 -0.00199 0.00026 -0.00172 1.89374 A17 1.89542 -0.00083 -0.00199 0.00028 -0.00170 1.89373 A18 1.82851 0.00077 0.00299 0.00116 0.00416 1.83267 A19 2.15465 -0.00066 -0.00433 0.00329 -0.00103 2.15362 A20 2.02665 -0.00296 0.00635 -0.02493 -0.01858 2.00807 A21 2.10189 0.00362 -0.00202 0.02164 0.01961 2.12150 A22 2.11354 -0.00190 0.00009 -0.00336 -0.00319 2.11035 A23 2.05924 -0.00147 0.00269 -0.01505 -0.01240 2.04684 A24 2.11041 0.00337 -0.00278 0.01841 0.01559 2.12600 D1 0.00014 0.00000 0.00004 -0.00009 -0.00005 0.00009 D2 -3.14137 0.00000 -0.00010 -0.00005 -0.00016 -3.14153 D3 3.14147 0.00000 0.00006 0.00013 0.00020 -3.14152 D4 -0.00004 0.00000 -0.00009 0.00017 0.00008 0.00004 D5 0.00002 0.00000 0.00002 0.00011 0.00013 0.00015 D6 -3.14154 0.00000 -0.00002 0.00010 0.00008 -3.14146 D7 -3.14132 0.00000 0.00001 -0.00011 -0.00010 -3.14142 D8 0.00030 0.00000 -0.00004 -0.00012 -0.00016 0.00015 D9 -0.00034 0.00000 -0.00006 0.00002 -0.00005 -0.00038 D10 2.15167 -0.00003 -0.00081 -0.00078 -0.00159 2.15008 D11 -2.15248 0.00003 0.00069 0.00086 0.00155 -2.15093 D12 3.14117 0.00000 0.00008 -0.00001 0.00007 3.14124 D13 -0.99001 -0.00003 -0.00066 -0.00082 -0.00147 -0.99148 D14 0.98904 0.00003 0.00084 0.00082 0.00166 0.99069 D15 0.00037 0.00000 0.00002 0.00004 0.00006 0.00043 D16 2.14469 0.00004 -0.00088 -0.00021 -0.00109 2.14359 D17 -2.14393 -0.00003 0.00092 0.00027 0.00119 -2.14275 D18 -2.14383 -0.00004 0.00091 0.00024 0.00115 -2.14268 D19 0.00048 0.00000 0.00001 -0.00001 0.00000 0.00048 D20 1.99504 -0.00007 0.00181 0.00047 0.00228 1.99733 D21 2.14482 0.00003 -0.00089 -0.00025 -0.00114 2.14367 D22 -1.99406 0.00007 -0.00178 -0.00051 -0.00230 -1.99635 D23 0.00051 0.00000 0.00001 -0.00002 -0.00001 0.00050 D24 -0.00026 0.00000 0.00005 -0.00002 0.00003 -0.00023 D25 3.14152 0.00000 0.00001 -0.00012 -0.00011 3.14142 D26 -2.15230 0.00003 0.00079 0.00080 0.00159 -2.15071 D27 0.98948 0.00002 0.00075 0.00071 0.00146 0.99094 D28 2.15184 -0.00003 -0.00070 -0.00084 -0.00154 2.15030 D29 -0.98957 -0.00003 -0.00074 -0.00094 -0.00167 -0.99124 D30 0.00005 0.00000 -0.00007 -0.00005 -0.00012 -0.00007 D31 -3.14157 0.00000 -0.00002 -0.00004 -0.00007 3.14155 D32 3.14145 0.00000 -0.00003 0.00004 0.00002 3.14146 D33 -0.00017 0.00000 0.00002 0.00005 0.00007 -0.00010 Item Value Threshold Converged? Maximum Force 0.015935 0.000450 NO RMS Force 0.003108 0.000300 NO Maximum Displacement 0.055234 0.001800 NO RMS Displacement 0.012650 0.001200 NO Predicted change in Energy=-7.741465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.930938 5.853047 0.990263 2 6 0 -1.924696 4.949400 0.889945 3 6 0 -1.693348 3.496860 0.590856 4 6 0 -0.219441 3.079603 0.398311 5 6 0 0.791729 4.180301 0.535660 6 6 0 0.464235 5.458015 0.808390 7 1 0 -1.128386 6.901719 1.208555 8 1 0 -2.967463 5.232222 1.023411 9 1 0 -2.143310 2.891326 1.410118 10 1 0 0.033243 2.274768 1.125427 11 1 0 1.827482 3.874610 0.398107 12 1 0 1.219850 6.236814 0.902581 13 1 0 -2.274417 3.226589 -0.319977 14 1 0 -0.097561 2.610830 -0.604538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346921 0.000000 3 C 2.508468 1.500949 0.000000 4 C 2.923803 2.577933 1.543884 0.000000 5 C 2.443835 2.845347 2.577934 1.500955 0.000000 6 C 1.461382 2.443836 2.923802 2.508470 1.346918 7 H 1.089197 2.132410 3.506251 4.011389 3.397903 8 H 2.129309 1.088653 2.195895 3.546286 3.933950 9 H 3.227680 2.134020 1.113700 2.181850 3.322738 10 H 3.708369 3.323046 2.181833 1.113691 2.134053 11 H 3.445830 3.933944 3.546279 2.195889 1.088647 12 H 2.186516 3.397906 4.011389 3.506255 2.132408 13 H 3.227994 2.134079 1.113689 2.181849 3.323090 14 H 3.708084 3.322773 2.181870 1.113692 2.134040 6 7 8 9 10 6 C 0.000000 7 H 2.186516 0.000000 8 H 3.445834 2.490724 0.000000 9 H 3.708000 4.141733 2.511687 0.000000 10 H 3.227899 4.771265 4.214402 2.280038 0.000000 11 H 2.129306 4.307826 5.022510 4.214048 2.511530 12 H 1.089198 2.459660 4.307829 4.770820 4.141920 13 H 3.708462 4.142026 2.511487 1.767150 2.884520 14 H 3.227762 4.770916 4.214055 2.884893 1.767153 11 12 13 14 11 H 0.000000 12 H 2.490726 0.000000 13 H 4.214398 4.771373 0.000000 14 H 2.511618 4.141828 2.280096 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 1.288024 0.730706 -0.000050 2 6 0 0.132439 1.422675 -0.000074 3 6 0 -1.220105 0.771928 0.000146 4 6 0 -1.220089 -0.771956 -0.000125 5 6 0 0.132477 -1.422672 0.000009 6 6 0 1.288041 -0.730676 0.000084 7 1 0 2.256114 1.229857 -0.000145 8 1 0 0.120298 2.511259 -0.000230 9 1 0 -1.789155 1.139853 0.883968 10 1 0 -1.789551 -1.140185 0.883294 11 1 0 0.120353 -2.511251 -0.000012 12 1 0 2.256144 -1.229803 0.000221 13 1 0 -1.789696 1.140170 -0.883182 14 1 0 -1.789231 -1.139926 -0.883859 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0619873 4.9431403 2.5813355 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 132.4638463380 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\cyclohexadiene_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 -0.000014 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) = 0.318414588549E-01 A.U. after 10 cycles NFock= 9 Conv=0.60D-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 -0.004551312 -0.004539989 -0.000535680 2 6 0.005475175 0.003218685 0.000208416 3 6 -0.000759760 0.000044392 0.000069748 4 6 0.000666404 -0.000353688 -0.000119003 5 6 -0.002797702 0.005554852 0.001288167 6 6 0.001273873 -0.006185321 -0.001297175 7 1 0.000574514 -0.000915525 -0.000221576 8 1 0.000183547 -0.000437252 -0.000097650 9 1 0.001077454 0.001027303 -0.000785600 10 1 -0.000541811 0.001485114 -0.000572871 11 1 -0.000396846 -0.000272622 -0.000020192 12 1 -0.000998198 -0.000470371 -0.000017023 13 1 0.001208254 0.000693633 0.000944323 14 1 -0.000413594 0.001150790 0.001156116 ------------------------------------------------------------------- Cartesian Forces: Max 0.006185321 RMS 0.002066139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007206436 RMS 0.001397151 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= -5.69D-04 DEPred=-7.74D-04 R= 7.35D-01 TightC=F SS= 1.41D+00 RLast= 6.72D-02 DXNew= 1.2527D+00 2.0163D-01 Trust test= 7.35D-01 RLast= 6.72D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04575 0.04772 0.06574 Eigenvalues --- 0.06767 0.10549 0.10582 0.10650 0.12876 Eigenvalues --- 0.12954 0.16000 0.16000 0.16005 0.21674 Eigenvalues --- 0.21962 0.22000 0.33641 0.33715 0.33726 Eigenvalues --- 0.33847 0.37006 0.37230 0.37230 0.37230 Eigenvalues --- 0.42300 0.43367 0.46226 0.46465 0.50362 Eigenvalues --- 0.79047 RFO step: Lambda=-1.18772960D-04 EMin= 2.15156776D-02 Quartic linear search produced a step of -0.20448. Iteration 1 RMS(Cart)= 0.00325164 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 2.54531 -0.00721 -0.00588 -0.00323 -0.00912 2.53620 R2 2.76161 -0.00108 -0.00299 0.00216 -0.00084 2.76078 R3 2.05828 -0.00103 -0.00052 -0.00157 -0.00209 2.05619 R4 2.83638 -0.00251 -0.00059 -0.00260 -0.00319 2.83319 R5 2.05726 -0.00030 -0.00118 0.00116 -0.00002 2.05723 R6 2.91752 -0.00228 -0.00129 -0.00019 -0.00148 2.91604 R7 2.10459 -0.00157 0.00099 -0.00443 -0.00343 2.10115 R8 2.10457 -0.00157 0.00100 -0.00443 -0.00343 2.10113 R9 2.83639 -0.00251 -0.00059 -0.00261 -0.00320 2.83320 R10 2.10457 -0.00157 0.00099 -0.00442 -0.00343 2.10114 R11 2.10457 -0.00157 0.00099 -0.00443 -0.00343 2.10114 R12 2.54531 -0.00720 -0.00588 -0.00323 -0.00911 2.53620 R13 2.05724 -0.00030 -0.00118 0.00117 -0.00001 2.05723 R14 2.05829 -0.00103 -0.00052 -0.00158 -0.00209 2.05619 A1 2.11035 0.00055 0.00065 0.00053 0.00118 2.11153 A2 2.12600 0.00013 -0.00319 0.00525 0.00207 2.12807 A3 2.04684 -0.00068 0.00254 -0.00578 -0.00325 2.04359 A4 2.15362 -0.00024 0.00021 -0.00123 -0.00102 2.15260 A5 2.12149 0.00051 -0.00401 0.00723 0.00322 2.12471 A6 2.00808 -0.00027 0.00380 -0.00600 -0.00220 2.00588 A7 2.01922 -0.00032 -0.00086 0.00070 -0.00016 2.01906 A8 1.89370 0.00011 0.00034 -0.00099 -0.00065 1.89305 A9 1.89379 0.00011 0.00036 -0.00103 -0.00067 1.89311 A10 1.90764 -0.00009 0.00050 -0.00156 -0.00106 1.90658 A11 1.90765 -0.00009 0.00050 -0.00156 -0.00106 1.90659 A12 1.83266 0.00034 -0.00085 0.00490 0.00405 1.83671 A13 2.01922 -0.00032 -0.00087 0.00071 -0.00016 2.01906 A14 1.90762 -0.00009 0.00050 -0.00156 -0.00106 1.90657 A15 1.90767 -0.00009 0.00050 -0.00157 -0.00107 1.90660 A16 1.89374 0.00011 0.00035 -0.00101 -0.00066 1.89308 A17 1.89373 0.00011 0.00035 -0.00100 -0.00065 1.89307 A18 1.83267 0.00034 -0.00085 0.00490 0.00405 1.83672 A19 2.15362 -0.00024 0.00021 -0.00123 -0.00102 2.15260 A20 2.00807 -0.00027 0.00380 -0.00599 -0.00219 2.00588 A21 2.12150 0.00051 -0.00401 0.00723 0.00321 2.12471 A22 2.11035 0.00055 0.00065 0.00053 0.00118 2.11153 A23 2.04684 -0.00068 0.00254 -0.00578 -0.00325 2.04359 A24 2.12600 0.00013 -0.00319 0.00525 0.00207 2.12807 D1 0.00009 0.00000 0.00001 -0.00001 0.00000 0.00009 D2 -3.14153 0.00000 0.00003 -0.00004 -0.00001 -3.14154 D3 -3.14152 0.00000 -0.00004 0.00003 -0.00001 -3.14153 D4 0.00004 0.00000 -0.00002 -0.00001 -0.00002 0.00002 D5 0.00015 0.00000 -0.00003 0.00002 -0.00001 0.00015 D6 -3.14146 0.00000 -0.00002 0.00001 -0.00001 -3.14147 D7 -3.14142 0.00000 0.00002 -0.00001 0.00001 -3.14141 D8 0.00015 0.00000 0.00003 -0.00003 0.00000 0.00015 D9 -0.00038 0.00000 0.00001 -0.00001 -0.00001 -0.00039 D10 2.15008 -0.00025 0.00032 -0.00236 -0.00203 2.14805 D11 -2.15093 0.00025 -0.00032 0.00236 0.00204 -2.14889 D12 3.14124 0.00000 -0.00001 0.00002 0.00001 3.14124 D13 -0.99148 -0.00025 0.00030 -0.00232 -0.00202 -0.99351 D14 0.99069 0.00025 -0.00034 0.00239 0.00205 0.99274 D15 0.00043 0.00000 -0.00001 0.00003 0.00001 0.00044 D16 2.14359 -0.00016 0.00022 -0.00204 -0.00182 2.14177 D17 -2.14275 0.00016 -0.00024 0.00209 0.00185 -2.14090 D18 -2.14268 0.00016 -0.00024 0.00207 0.00183 -2.14085 D19 0.00048 0.00000 0.00000 0.00000 0.00000 0.00048 D20 1.99733 0.00031 -0.00047 0.00413 0.00367 2.00099 D21 2.14367 -0.00016 0.00023 -0.00207 -0.00184 2.14183 D22 -1.99635 -0.00031 0.00047 -0.00414 -0.00367 -2.00002 D23 0.00050 0.00000 0.00000 -0.00001 0.00000 0.00049 D24 -0.00023 0.00000 -0.00001 -0.00001 -0.00002 -0.00025 D25 3.14142 0.00000 0.00002 -0.00005 -0.00003 3.14138 D26 -2.15071 0.00025 -0.00033 0.00234 0.00201 -2.14870 D27 0.99094 0.00025 -0.00030 0.00230 0.00200 0.99294 D28 2.15030 -0.00026 0.00032 -0.00238 -0.00206 2.14824 D29 -0.99124 -0.00026 0.00034 -0.00242 -0.00207 -0.99332 D30 -0.00007 0.00000 0.00003 -0.00001 0.00002 -0.00005 D31 3.14155 0.00000 0.00001 0.00001 0.00002 3.14157 D32 3.14146 0.00000 0.00000 0.00003 0.00003 3.14149 D33 -0.00010 0.00000 -0.00001 0.00005 0.00003 -0.00007 Item Value Threshold Converged? Maximum Force 0.007206 0.000450 NO RMS Force 0.001397 0.000300 NO Maximum Displacement 0.009142 0.001800 NO RMS Displacement 0.003252 0.001200 NO Predicted change in Energy=-9.955536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932051 5.848659 0.989493 2 6 0 -1.923311 4.949383 0.889839 3 6 0 -1.692459 3.498437 0.591100 4 6 0 -0.219300 3.081394 0.398646 5 6 0 0.790555 4.181005 0.535892 6 6 0 0.462701 5.453747 0.807674 7 1 0 -1.125833 6.896942 1.207420 8 1 0 -2.966681 5.230100 1.022953 9 1 0 -2.140115 2.894650 1.410447 10 1 0 0.032422 2.279231 1.126270 11 1 0 1.825640 3.873229 0.398012 12 1 0 1.215012 6.234129 0.902410 13 1 0 -2.271214 3.229909 -0.319501 14 1 0 -0.098388 2.615287 -0.603548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.342098 0.000000 3 C 2.502096 1.499261 0.000000 4 C 2.918025 2.575715 1.543101 0.000000 5 C 2.440122 2.842667 2.575715 1.499263 0.000000 6 C 1.460940 2.440121 2.918023 2.502097 1.342098 7 H 1.088090 2.128336 3.500108 4.004288 3.391137 8 H 2.126842 1.088642 2.192897 3.543275 3.931241 9 H 3.219129 2.130719 1.111883 2.179024 3.317888 10 H 3.699964 3.318208 2.179010 1.111876 2.130741 11 H 3.443405 3.931239 3.543272 2.192894 1.088640 12 H 2.183128 3.391136 4.004287 3.500109 2.128337 13 H 3.219422 2.130759 1.111872 2.179023 3.318239 14 H 3.699658 3.317915 2.179037 1.111876 2.130731 6 7 8 9 10 6 C 0.000000 7 H 2.183128 0.000000 8 H 3.443403 2.490203 0.000000 9 H 3.699590 4.133803 2.507526 0.000000 10 H 3.219347 4.761449 4.208672 2.275833 0.000000 11 H 2.126844 4.302230 5.019760 4.208308 2.507353 12 H 1.088091 2.451919 4.302227 4.760997 4.133987 13 H 3.700037 4.134068 2.507314 1.767005 2.881108 14 H 3.219197 4.761074 4.208308 2.881470 1.767008 11 12 13 14 11 H 0.000000 12 H 2.490208 0.000000 13 H 4.208669 4.761531 0.000000 14 H 2.507473 4.133878 2.275877 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 1.284006 0.730461 -0.000049 2 6 0 0.133388 1.421332 -0.000071 3 6 0 -1.217752 0.771560 0.000149 4 6 0 -1.217765 -0.771541 -0.000131 5 6 0 0.133366 -1.421335 0.000013 6 6 0 1.283994 -0.730480 0.000082 7 1 0 2.252736 1.225943 -0.000156 8 1 0 0.119050 2.509880 -0.000215 9 1 0 -1.784468 1.137777 0.883892 10 1 0 -1.784909 -1.138055 0.883205 11 1 0 0.119006 -2.509881 0.000018 12 1 0 2.252718 -1.225976 0.000208 13 1 0 -1.784985 1.138105 -0.883112 14 1 0 -1.784570 -1.137772 -0.883803 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0704502 4.9663966 2.5898592 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 132.5997964135 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\cyclohexadiene_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 0.000010 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) = 0.317228194239E-01 A.U. after 9 cycles NFock= 8 Conv=0.38D-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 -0.001244109 -0.000405421 0.000015223 2 6 0.000952511 0.000502468 0.000024856 3 6 -0.000545197 -0.000566201 -0.000065769 4 6 0.000141168 -0.000757621 -0.000157412 5 6 -0.000520023 0.000918514 0.000217061 6 6 0.000818696 -0.000988951 -0.000254470 7 1 0.000319015 -0.000056574 -0.000035219 8 1 -0.000078775 -0.000199355 -0.000032135 9 1 0.000499836 0.000347510 -0.000226104 10 1 -0.000285225 0.000568257 -0.000123153 11 1 -0.000044801 -0.000208626 -0.000035227 12 1 -0.000300140 0.000118603 0.000045265 13 1 0.000536557 0.000252540 0.000262154 14 1 -0.000249512 0.000474858 0.000364932 ------------------------------------------------------------------- Cartesian Forces: Max 0.001244109 RMS 0.000462305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000865240 RMS 0.000249786 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= -1.19D-04 DEPred=-9.96D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 1.2527D+00 6.1678D-02 Trust test= 1.19D+00 RLast= 2.06D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04583 0.04781 0.06296 Eigenvalues --- 0.06580 0.10444 0.10540 0.10572 0.11934 Eigenvalues --- 0.12869 0.15988 0.16000 0.16000 0.21744 Eigenvalues --- 0.21970 0.22000 0.33443 0.33714 0.33726 Eigenvalues --- 0.33860 0.35218 0.37230 0.37230 0.37230 Eigenvalues --- 0.42298 0.43362 0.46465 0.46630 0.49764 Eigenvalues --- 0.74195 RFO step: Lambda=-1.11897859D-05 EMin= 2.15156690D-02 Quartic linear search produced a step of 0.22892. Iteration 1 RMS(Cart)= 0.00166588 RMS(Int)= 0.00000227 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53620 -0.00086 -0.00209 0.00026 -0.00183 2.53437 R2 2.76078 0.00025 -0.00019 0.00165 0.00146 2.76223 R3 2.05619 -0.00012 -0.00048 0.00000 -0.00048 2.05571 R4 2.83319 -0.00026 -0.00073 0.00075 0.00002 2.83321 R5 2.05723 0.00002 0.00000 0.00030 0.00029 2.05753 R6 2.91604 -0.00071 -0.00034 -0.00015 -0.00049 2.91555 R7 2.10115 -0.00056 -0.00079 -0.00115 -0.00194 2.09922 R8 2.10113 -0.00055 -0.00079 -0.00115 -0.00193 2.09920 R9 2.83320 -0.00026 -0.00073 0.00075 0.00001 2.83321 R10 2.10114 -0.00056 -0.00079 -0.00115 -0.00193 2.09921 R11 2.10114 -0.00056 -0.00079 -0.00115 -0.00193 2.09921 R12 2.53620 -0.00087 -0.00209 0.00025 -0.00183 2.53437 R13 2.05723 0.00002 0.00000 0.00030 0.00029 2.05753 R14 2.05619 -0.00012 -0.00048 0.00000 -0.00048 2.05571 A1 2.11153 -0.00004 0.00027 -0.00041 -0.00014 2.11139 A2 2.12807 0.00033 0.00047 0.00262 0.00309 2.13116 A3 2.04359 -0.00029 -0.00074 -0.00221 -0.00295 2.04064 A4 2.15260 0.00002 -0.00023 0.00048 0.00025 2.15285 A5 2.12471 0.00021 0.00074 0.00154 0.00227 2.12698 A6 2.00588 -0.00023 -0.00050 -0.00202 -0.00252 2.00336 A7 2.01906 0.00002 -0.00004 -0.00007 -0.00011 2.01895 A8 1.89305 0.00004 -0.00015 0.00026 0.00011 1.89316 A9 1.89311 0.00004 -0.00015 0.00025 0.00009 1.89321 A10 1.90658 -0.00015 -0.00024 -0.00140 -0.00164 1.90493 A11 1.90659 -0.00015 -0.00024 -0.00141 -0.00165 1.90494 A12 1.83671 0.00021 0.00093 0.00268 0.00361 1.84032 A13 2.01906 0.00002 -0.00004 -0.00007 -0.00011 2.01895 A14 1.90657 -0.00015 -0.00024 -0.00140 -0.00164 1.90492 A15 1.90660 -0.00015 -0.00024 -0.00141 -0.00165 1.90495 A16 1.89308 0.00004 -0.00015 0.00026 0.00011 1.89319 A17 1.89307 0.00004 -0.00015 0.00026 0.00011 1.89318 A18 1.83672 0.00021 0.00093 0.00268 0.00361 1.84032 A19 2.15260 0.00002 -0.00023 0.00049 0.00025 2.15285 A20 2.00588 -0.00023 -0.00050 -0.00202 -0.00252 2.00336 A21 2.12471 0.00021 0.00074 0.00153 0.00227 2.12698 A22 2.11153 -0.00004 0.00027 -0.00041 -0.00014 2.11139 A23 2.04359 -0.00029 -0.00074 -0.00221 -0.00295 2.04064 A24 2.12807 0.00033 0.00047 0.00262 0.00309 2.13116 D1 0.00009 0.00000 0.00000 -0.00002 -0.00002 0.00008 D2 -3.14154 0.00000 0.00000 -0.00001 -0.00002 -3.14156 D3 -3.14153 0.00000 0.00000 -0.00001 -0.00001 -3.14154 D4 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 D5 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D6 -3.14147 0.00000 0.00000 0.00001 0.00001 -3.14147 D7 -3.14141 0.00000 0.00000 -0.00001 -0.00001 -3.14142 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 -0.00039 0.00000 0.00000 0.00001 0.00001 -0.00038 D10 2.14805 -0.00014 -0.00046 -0.00169 -0.00215 2.14590 D11 -2.14889 0.00014 0.00047 0.00172 0.00219 -2.14670 D12 3.14124 0.00000 0.00000 0.00000 0.00001 3.14125 D13 -0.99351 -0.00014 -0.00046 -0.00169 -0.00215 -0.99566 D14 0.99274 0.00014 0.00047 0.00171 0.00218 0.99493 D15 0.00044 0.00000 0.00000 0.00001 0.00002 0.00046 D16 2.14177 -0.00005 -0.00042 -0.00081 -0.00123 2.14055 D17 -2.14090 0.00005 0.00042 0.00085 0.00127 -2.13963 D18 -2.14085 0.00005 0.00042 0.00084 0.00126 -2.13959 D19 0.00048 0.00000 0.00000 0.00001 0.00001 0.00049 D20 2.00099 0.00009 0.00084 0.00167 0.00251 2.00350 D21 2.14183 -0.00005 -0.00042 -0.00083 -0.00125 2.14058 D22 -2.00002 -0.00009 -0.00084 -0.00166 -0.00249 -2.00252 D23 0.00049 0.00000 0.00000 0.00000 0.00000 0.00049 D24 -0.00025 0.00000 0.00000 -0.00003 -0.00003 -0.00028 D25 3.14138 0.00000 -0.00001 -0.00003 -0.00004 3.14134 D26 -2.14870 0.00014 0.00046 0.00167 0.00213 -2.14657 D27 0.99294 0.00014 0.00046 0.00166 0.00212 0.99506 D28 2.14824 -0.00014 -0.00047 -0.00174 -0.00221 2.14603 D29 -0.99332 -0.00014 -0.00047 -0.00174 -0.00222 -0.99553 D30 -0.00005 0.00000 0.00000 0.00002 0.00003 -0.00003 D31 3.14157 0.00000 0.00000 0.00001 0.00002 3.14159 D32 3.14149 0.00000 0.00001 0.00003 0.00004 3.14153 D33 -0.00007 0.00000 0.00001 0.00002 0.00003 -0.00004 Item Value Threshold Converged? Maximum Force 0.000865 0.000450 NO RMS Force 0.000250 0.000300 YES Maximum Displacement 0.004985 0.001800 NO RMS Displacement 0.001666 0.001200 NO Predicted change in Energy=-1.007917D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932610 5.848140 0.989425 2 6 0 -1.923028 4.949375 0.889823 3 6 0 -1.692338 3.498392 0.591089 4 6 0 -0.219426 3.081423 0.398657 5 6 0 0.790314 4.181144 0.535947 6 6 0 0.462878 5.453019 0.807512 7 1 0 -1.123195 6.896782 1.207170 8 1 0 -2.967266 5.227639 1.022539 9 1 0 -2.137616 2.895195 1.410776 10 1 0 0.030733 2.280955 1.127126 11 1 0 1.824757 3.870853 0.397662 12 1 0 1.212701 6.235369 0.902810 13 1 0 -2.268777 3.230622 -0.319957 14 1 0 -0.100148 2.617196 -0.603472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341129 0.000000 3 C 2.501434 1.499269 0.000000 4 C 2.917595 2.575412 1.542843 0.000000 5 C 2.439873 2.842117 2.575413 1.499270 0.000000 6 C 1.461711 2.439873 2.917595 2.501434 1.341129 7 H 1.087836 2.129047 3.500362 4.003431 3.389210 8 H 2.127426 1.088796 2.191320 3.542047 3.930818 9 H 3.217057 2.130045 1.110858 2.176814 3.315382 10 H 3.697540 3.315714 2.176802 1.110854 2.130065 11 H 3.444259 3.930818 3.542047 2.191320 1.088796 12 H 2.181698 3.389210 4.003431 3.500362 2.129046 13 H 3.217332 2.130075 1.110850 2.176811 3.315735 14 H 3.697203 3.315400 2.176821 1.110854 2.130055 6 7 8 9 10 6 C 0.000000 7 H 2.181698 0.000000 8 H 3.444259 2.494138 0.000000 9 H 3.697155 4.133183 2.505861 0.000000 10 H 3.217281 4.758552 4.204983 2.271450 0.000000 11 H 2.127426 4.301392 5.019445 4.204605 2.505676 12 H 1.087836 2.446735 4.301392 4.758089 4.133371 13 H 3.697590 4.133426 2.505646 1.767810 2.878136 14 H 3.217106 4.758141 4.204603 2.878498 1.767812 11 12 13 14 11 H 0.000000 12 H 2.494138 0.000000 13 H 4.204984 4.758608 0.000000 14 H 2.505830 4.133235 2.271480 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 1.283471 0.730861 -0.000054 2 6 0 0.133577 1.421059 -0.000063 3 6 0 -1.217634 0.771416 0.000152 4 6 0 -1.217627 -0.771427 -0.000139 5 6 0 0.133591 -1.421058 0.000022 6 6 0 1.283478 -0.730850 0.000078 7 1 0 2.253427 1.223378 -0.000166 8 1 0 0.116597 2.509723 -0.000193 9 1 0 -1.783060 1.135557 0.884291 10 1 0 -1.783484 -1.135893 0.883584 11 1 0 0.116620 -2.509722 0.000060 12 1 0 2.253438 -1.223357 0.000200 13 1 0 -1.783558 1.135892 -0.883519 14 1 0 -1.783110 -1.135587 -0.884228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725707 4.9688811 2.5911643 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 132.6255114775 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\cyclohexadiene_OP_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000006 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) = 0.317118887488E-01 A.U. after 9 cycles NFock= 8 Conv=0.42D-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 -0.000114290 0.000120034 0.000031589 2 6 -0.000052001 -0.000080889 -0.000012096 3 6 -0.000159368 -0.000200153 -0.000025135 4 6 0.000021766 -0.000250758 -0.000049719 5 6 -0.000001864 -0.000095924 -0.000018323 6 6 0.000163412 0.000042063 -0.000004877 7 1 0.000032147 0.000023594 0.000002043 8 1 0.000001517 0.000011880 0.000002635 9 1 0.000076201 0.000078426 0.000036207 10 1 -0.000013589 0.000102681 0.000047462 11 1 0.000005565 0.000010675 0.000002651 12 1 -0.000013785 0.000036641 0.000008077 13 1 0.000072139 0.000087718 -0.000016109 14 1 -0.000017847 0.000114012 -0.000004405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250758 RMS 0.000079290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000135027 RMS 0.000036100 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= -1.09D-05 DEPred=-1.01D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.33D-02 DXNew= 1.2527D+00 4.0002D-02 Trust test= 1.08D+00 RLast= 1.33D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.02152 0.02154 0.02155 0.02155 0.02156 Eigenvalues --- 0.02156 0.02157 0.04590 0.04789 0.05413 Eigenvalues --- 0.06588 0.10529 0.10562 0.10599 0.12234 Eigenvalues --- 0.12864 0.15955 0.16000 0.16000 0.21911 Eigenvalues --- 0.21977 0.22000 0.33540 0.33714 0.33726 Eigenvalues --- 0.33849 0.34785 0.37230 0.37230 0.37230 Eigenvalues --- 0.42298 0.43254 0.46465 0.47103 0.49810 Eigenvalues --- 0.75186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.24950060D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.10819 -0.10819 Iteration 1 RMS(Cart)= 0.00027922 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53437 0.00011 -0.00020 0.00023 0.00003 2.53440 R2 2.76223 0.00014 0.00016 0.00026 0.00041 2.76265 R3 2.05571 0.00002 -0.00005 0.00005 0.00000 2.05571 R4 2.83321 0.00004 0.00000 0.00010 0.00010 2.83331 R5 2.05753 0.00000 0.00003 -0.00001 0.00002 2.05755 R6 2.91555 0.00002 -0.00005 0.00015 0.00010 2.91565 R7 2.09922 -0.00005 -0.00021 -0.00004 -0.00025 2.09896 R8 2.09920 -0.00005 -0.00021 -0.00004 -0.00025 2.09895 R9 2.83321 0.00004 0.00000 0.00010 0.00010 2.83331 R10 2.09921 -0.00005 -0.00021 -0.00004 -0.00025 2.09896 R11 2.09921 -0.00005 -0.00021 -0.00004 -0.00025 2.09896 R12 2.53437 0.00011 -0.00020 0.00023 0.00004 2.53440 R13 2.05753 0.00000 0.00003 -0.00001 0.00002 2.05755 R14 2.05571 0.00002 -0.00005 0.00005 0.00000 2.05571 A1 2.11139 -0.00003 -0.00002 -0.00009 -0.00011 2.11128 A2 2.13116 0.00005 0.00033 0.00016 0.00050 2.13166 A3 2.04064 -0.00002 -0.00032 -0.00007 -0.00039 2.04025 A4 2.15285 0.00002 0.00003 0.00012 0.00015 2.15300 A5 2.12698 -0.00002 0.00025 -0.00022 0.00003 2.12700 A6 2.00336 0.00000 -0.00027 0.00010 -0.00018 2.00318 A7 2.01895 0.00001 -0.00001 -0.00003 -0.00004 2.01891 A8 1.89316 -0.00002 0.00001 -0.00033 -0.00031 1.89285 A9 1.89321 -0.00002 0.00001 -0.00033 -0.00032 1.89289 A10 1.90493 -0.00001 -0.00018 -0.00002 -0.00020 1.90474 A11 1.90494 -0.00001 -0.00018 -0.00002 -0.00020 1.90474 A12 1.84032 0.00006 0.00039 0.00081 0.00120 1.84152 A13 2.01895 0.00001 -0.00001 -0.00003 -0.00004 2.01891 A14 1.90492 -0.00001 -0.00018 -0.00002 -0.00020 1.90472 A15 1.90495 -0.00001 -0.00018 -0.00002 -0.00020 1.90475 A16 1.89319 -0.00002 0.00001 -0.00032 -0.00031 1.89288 A17 1.89318 -0.00002 0.00001 -0.00033 -0.00032 1.89286 A18 1.84032 0.00006 0.00039 0.00081 0.00120 1.84152 A19 2.15285 0.00002 0.00003 0.00012 0.00015 2.15300 A20 2.00336 0.00000 -0.00027 0.00010 -0.00018 2.00318 A21 2.12698 -0.00002 0.00025 -0.00022 0.00002 2.12700 A22 2.11139 -0.00003 -0.00002 -0.00009 -0.00011 2.11128 A23 2.04064 -0.00002 -0.00032 -0.00007 -0.00039 2.04025 A24 2.13116 0.00005 0.00033 0.00016 0.00050 2.13166 D1 0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00006 D2 -3.14156 0.00000 0.00000 -0.00001 -0.00001 -3.14157 D3 -3.14154 0.00000 0.00000 -0.00001 -0.00001 -3.14155 D4 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 D5 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D6 -3.14147 0.00000 0.00000 0.00001 0.00001 -3.14146 D7 -3.14142 0.00000 0.00000 0.00000 0.00000 -3.14142 D8 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D9 -0.00038 0.00000 0.00000 0.00000 0.00000 -0.00038 D10 2.14590 -0.00003 -0.00023 -0.00030 -0.00053 2.14536 D11 -2.14670 0.00003 0.00024 0.00031 0.00055 -2.14615 D12 3.14125 0.00000 0.00000 0.00000 0.00000 3.14125 D13 -0.99566 -0.00003 -0.00023 -0.00030 -0.00053 -0.99619 D14 0.99493 0.00003 0.00024 0.00031 0.00055 0.99548 D15 0.00046 0.00000 0.00000 0.00001 0.00001 0.00047 D16 2.14055 -0.00003 -0.00013 -0.00045 -0.00059 2.13996 D17 -2.13963 0.00003 0.00014 0.00048 0.00062 -2.13901 D18 -2.13959 0.00003 0.00014 0.00048 0.00061 -2.13898 D19 0.00049 0.00000 0.00000 0.00001 0.00001 0.00050 D20 2.00350 0.00006 0.00027 0.00095 0.00122 2.00473 D21 2.14058 -0.00003 -0.00014 -0.00046 -0.00060 2.13998 D22 -2.00252 -0.00006 -0.00027 -0.00093 -0.00120 -2.00372 D23 0.00049 0.00000 0.00000 0.00001 0.00001 0.00051 D24 -0.00028 0.00000 0.00000 -0.00002 -0.00002 -0.00031 D25 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D26 -2.14657 0.00003 0.00023 0.00028 0.00051 -2.14606 D27 0.99506 0.00003 0.00023 0.00028 0.00051 0.99557 D28 2.14603 -0.00003 -0.00024 -0.00033 -0.00057 2.14546 D29 -0.99553 -0.00003 -0.00024 -0.00033 -0.00057 -0.99610 D30 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00001 D31 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D32 3.14153 0.00000 0.00000 0.00001 0.00002 3.14154 D33 -0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000279 0.001200 YES Predicted change in Energy=-3.665291D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4617 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4993 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5428 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1109 -DE/DX = 0.0 ! ! R8 R(3,13) 1.1109 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4993 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1109 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3411 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0888 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9736 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.1065 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 116.9199 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3491 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.8669 -DE/DX = 0.0 ! ! A6 A(3,2,8) 114.784 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.6773 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.4701 -DE/DX = 0.0 ! ! A9 A(2,3,13) 108.4729 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.1447 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.1449 -DE/DX = 0.0 ! ! A12 A(9,3,13) 105.4426 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 115.6773 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.144 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.1455 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.4718 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.4711 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.4428 -DE/DX = 0.0001 ! ! A19 A(4,5,6) 123.3491 -DE/DX = 0.0 ! ! A20 A(4,5,11) 114.784 -DE/DX = 0.0 ! ! A21 A(6,5,11) 121.867 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.9736 -DE/DX = 0.0 ! ! A23 A(1,6,12) 116.9199 -DE/DX = 0.0 ! ! A24 A(5,6,12) 122.1065 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0043 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.998 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9971 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0086 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9928 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9901 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0085 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0219 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 122.9508 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -122.997 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 179.9803 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -57.047 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 57.0051 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0264 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.6442 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) -122.5916 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.5897 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.0281 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) 114.7923 -DE/DX = 0.0001 ! ! D21 D(13,3,4,5) 122.6464 -DE/DX = 0.0 ! ! D22 D(13,3,4,10) -114.7358 -DE/DX = -0.0001 ! ! D23 D(13,3,4,14) 0.0283 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -0.0162 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.9857 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -122.9893 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 57.0126 -DE/DX = 0.0 ! ! D28 D(14,4,5,6) 122.9583 -DE/DX = 0.0 ! ! D29 D(14,4,5,11) -57.0398 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -0.0017 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -180.0002 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.9964 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.932610 5.848140 0.989425 2 6 0 -1.923028 4.949375 0.889823 3 6 0 -1.692338 3.498392 0.591089 4 6 0 -0.219426 3.081423 0.398657 5 6 0 0.790314 4.181144 0.535947 6 6 0 0.462878 5.453019 0.807512 7 1 0 -1.123195 6.896782 1.207170 8 1 0 -2.967266 5.227639 1.022539 9 1 0 -2.137616 2.895195 1.410776 10 1 0 0.030733 2.280955 1.127126 11 1 0 1.824757 3.870853 0.397662 12 1 0 1.212701 6.235369 0.902810 13 1 0 -2.268777 3.230622 -0.319957 14 1 0 -0.100148 2.617196 -0.603472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341129 0.000000 3 C 2.501434 1.499269 0.000000 4 C 2.917595 2.575412 1.542843 0.000000 5 C 2.439873 2.842117 2.575413 1.499270 0.000000 6 C 1.461711 2.439873 2.917595 2.501434 1.341129 7 H 1.087836 2.129047 3.500362 4.003431 3.389210 8 H 2.127426 1.088796 2.191320 3.542047 3.930818 9 H 3.217057 2.130045 1.110858 2.176814 3.315382 10 H 3.697540 3.315714 2.176802 1.110854 2.130065 11 H 3.444259 3.930818 3.542047 2.191320 1.088796 12 H 2.181698 3.389210 4.003431 3.500362 2.129046 13 H 3.217332 2.130075 1.110850 2.176811 3.315735 14 H 3.697203 3.315400 2.176821 1.110854 2.130055 6 7 8 9 10 6 C 0.000000 7 H 2.181698 0.000000 8 H 3.444259 2.494138 0.000000 9 H 3.697155 4.133183 2.505861 0.000000 10 H 3.217281 4.758552 4.204983 2.271450 0.000000 11 H 2.127426 4.301392 5.019445 4.204605 2.505676 12 H 1.087836 2.446735 4.301392 4.758089 4.133371 13 H 3.697590 4.133426 2.505646 1.767810 2.878136 14 H 3.217106 4.758141 4.204603 2.878498 1.767812 11 12 13 14 11 H 0.000000 12 H 2.494138 0.000000 13 H 4.204984 4.758608 0.000000 14 H 2.505830 4.133235 2.271480 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 1.283471 0.730861 -0.000054 2 6 0 0.133577 1.421059 -0.000063 3 6 0 -1.217634 0.771416 0.000152 4 6 0 -1.217627 -0.771427 -0.000139 5 6 0 0.133591 -1.421058 0.000022 6 6 0 1.283478 -0.730850 0.000078 7 1 0 2.253427 1.223378 -0.000166 8 1 0 0.116597 2.509723 -0.000193 9 1 0 -1.783060 1.135557 0.884291 10 1 0 -1.783484 -1.135893 0.883584 11 1 0 0.116620 -2.509722 0.000060 12 1 0 2.253438 -1.223357 0.000200 13 1 0 -1.783558 1.135892 -0.883519 14 1 0 -1.783110 -1.135587 -0.884228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725707 4.9688811 2.5911643 ********************************************************************** 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 0.14678 0.15333 0.17131 Alpha virt. eigenvalues -- 0.18272 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 4.128706 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.255919 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 4.128706 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166149 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 0.866951 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861651 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861658 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866951 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858965 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 0.861659 0.000000 14 H 0.000000 0.861652 Mulliken charges: 1 1 C -0.166149 2 C -0.128706 3 C -0.255919 4 C -0.255919 5 C -0.128706 6 C -0.166149 7 H 0.141035 8 H 0.133049 9 H 0.138349 10 H 0.138342 11 H 0.133049 12 H 0.141035 13 H 0.138341 14 H 0.138348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025114 2 C 0.004343 3 C 0.020771 4 C 0.020771 5 C 0.004343 6 C -0.025114 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8444 Y= 0.0000 Z= 0.0000 Tot= 0.8444 N-N= 1.326255114775D+02 E-N=-2.257196680599D+02 KE=-1.967253252272D+01 1|1| IMPERIAL COLLEGE-CHWS-268|FOpt|RPM6|ZDO|C6H8|ZZY15|20-Feb-2018|0| |# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,-0.9326099791,5.8481399593,0.9894248337|C,-1.923028271 9,4.9493745388,0.8898225326|C,-1.6923381446,3.4983923363,0.5910891111| C,-0.2194258915,3.0814226157,0.3986569918|C,0.7903135569,4.1811444598, 0.5359471361|C,0.4628780381,5.4530192363,0.8075119552|H,-1.1231949196, 6.8967823281,1.2071699779|H,-2.9672660476,5.2276391459,1.0225388998|H, -2.1376156795,2.8951954039,1.4107762143|H,0.0307333094,2.2809549964,1. 1271264238|H,1.8247571267,3.8708525033,0.3976622207|H,1.2127005283,6.2 353688686,0.9028101334|H,-2.2687766574,3.2306216572,-0.3199573546|H,-0 .1001484381,2.6171960005,-0.6034722056||Version=EM64W-G09RevD.01|State =1-A|HF=0.0317119|RMSD=4.217e-009|RMSF=7.929e-005|Dipole=-0.0957737,-0 .3135738,-0.0536009|PG=C01 [X(C6H8)]||@ THE ATTENTION SPAN OF A COMPUTER IS AS LONG AS ITS EXTENSION CORD. Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:43:32 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\cyclohexadiene_OP_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.9326099791,5.8481399593,0.9894248337 C,0,-1.9230282719,4.9493745388,0.8898225326 C,0,-1.6923381446,3.4983923363,0.5910891111 C,0,-0.2194258915,3.0814226157,0.3986569918 C,0,0.7903135569,4.1811444598,0.5359471361 C,0,0.4628780381,5.4530192363,0.8075119552 H,0,-1.1231949196,6.8967823281,1.2071699779 H,0,-2.9672660476,5.2276391459,1.0225388998 H,0,-2.1376156795,2.8951954039,1.4107762143 H,0,0.0307333094,2.2809549964,1.1271264238 H,0,1.8247571267,3.8708525033,0.3976622207 H,0,1.2127005283,6.2353688686,0.9028101334 H,0,-2.2687766574,3.2306216572,-0.3199573546 H,0,-0.1001484381,2.6171960005,-0.6034722056 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4617 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0878 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4993 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0888 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.5428 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.1109 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.1109 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4993 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1109 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.1109 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3411 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0888 calculate D2E/DX2 analytically ! ! R14 R(6,12) 1.0878 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.9736 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.1065 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.9199 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 123.3491 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.8669 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 114.784 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 115.6773 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 108.4701 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 108.4729 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.1447 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 109.1449 calculate D2E/DX2 analytically ! ! A12 A(9,3,13) 105.4426 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 115.6773 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 109.144 calculate D2E/DX2 analytically ! ! A15 A(3,4,14) 109.1455 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 108.4718 calculate D2E/DX2 analytically ! ! A17 A(5,4,14) 108.4711 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 105.4428 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 123.3491 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 114.784 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 121.867 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.9736 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 116.9199 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 122.1065 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0043 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.998 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9971 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0006 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0086 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.9928 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9901 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) 0.0085 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0219 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,9) 122.9508 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,13) -122.997 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,4) 179.9803 calculate D2E/DX2 analytically ! ! D13 D(8,2,3,9) -57.047 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,13) 57.0051 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) 0.0264 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,10) 122.6442 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,14) -122.5916 calculate D2E/DX2 analytically ! ! D18 D(9,3,4,5) -122.5897 calculate D2E/DX2 analytically ! ! D19 D(9,3,4,10) 0.0281 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,14) 114.7923 calculate D2E/DX2 analytically ! ! D21 D(13,3,4,5) 122.6464 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,10) -114.7358 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,14) 0.0283 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,6) -0.0162 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,11) 179.9857 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,6) -122.9893 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,11) 57.0126 calculate D2E/DX2 analytically ! ! D28 D(14,4,5,6) 122.9583 calculate D2E/DX2 analytically ! ! D29 D(14,4,5,11) -57.0398 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,1) -0.0017 calculate D2E/DX2 analytically ! ! D31 D(4,5,6,12) 179.9998 calculate D2E/DX2 analytically ! ! D32 D(11,5,6,1) 179.9964 calculate D2E/DX2 analytically ! ! D33 D(11,5,6,12) -0.0022 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 -0.932610 5.848140 0.989425 2 6 0 -1.923028 4.949375 0.889823 3 6 0 -1.692338 3.498392 0.591089 4 6 0 -0.219426 3.081423 0.398657 5 6 0 0.790314 4.181144 0.535947 6 6 0 0.462878 5.453019 0.807512 7 1 0 -1.123195 6.896782 1.207170 8 1 0 -2.967266 5.227639 1.022539 9 1 0 -2.137616 2.895195 1.410776 10 1 0 0.030733 2.280955 1.127126 11 1 0 1.824757 3.870853 0.397662 12 1 0 1.212701 6.235369 0.902810 13 1 0 -2.268777 3.230622 -0.319957 14 1 0 -0.100148 2.617196 -0.603472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.341129 0.000000 3 C 2.501434 1.499269 0.000000 4 C 2.917595 2.575412 1.542843 0.000000 5 C 2.439873 2.842117 2.575413 1.499270 0.000000 6 C 1.461711 2.439873 2.917595 2.501434 1.341129 7 H 1.087836 2.129047 3.500362 4.003431 3.389210 8 H 2.127426 1.088796 2.191320 3.542047 3.930818 9 H 3.217057 2.130045 1.110858 2.176814 3.315382 10 H 3.697540 3.315714 2.176802 1.110854 2.130065 11 H 3.444259 3.930818 3.542047 2.191320 1.088796 12 H 2.181698 3.389210 4.003431 3.500362 2.129046 13 H 3.217332 2.130075 1.110850 2.176811 3.315735 14 H 3.697203 3.315400 2.176821 1.110854 2.130055 6 7 8 9 10 6 C 0.000000 7 H 2.181698 0.000000 8 H 3.444259 2.494138 0.000000 9 H 3.697155 4.133183 2.505861 0.000000 10 H 3.217281 4.758552 4.204983 2.271450 0.000000 11 H 2.127426 4.301392 5.019445 4.204605 2.505676 12 H 1.087836 2.446735 4.301392 4.758089 4.133371 13 H 3.697590 4.133426 2.505646 1.767810 2.878136 14 H 3.217106 4.758141 4.204603 2.878498 1.767812 11 12 13 14 11 H 0.000000 12 H 2.494138 0.000000 13 H 4.204984 4.758608 0.000000 14 H 2.505830 4.133235 2.271480 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 1.283471 0.730861 -0.000054 2 6 0 0.133577 1.421059 -0.000063 3 6 0 -1.217634 0.771416 0.000152 4 6 0 -1.217627 -0.771427 -0.000139 5 6 0 0.133591 -1.421058 0.000022 6 6 0 1.283478 -0.730850 0.000078 7 1 0 2.253427 1.223378 -0.000166 8 1 0 0.116597 2.509723 -0.000193 9 1 0 -1.783060 1.135557 0.884291 10 1 0 -1.783484 -1.135893 0.883584 11 1 0 0.116620 -2.509722 0.000060 12 1 0 2.253438 -1.223357 0.000200 13 1 0 -1.783558 1.135892 -0.883519 14 1 0 -1.783110 -1.135587 -0.884228 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0725707 4.9688811 2.5911643 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 132.6255114775 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\zzy15\Desktop\Transition States\Exercise\Excercise 2\cyclohexadiene_OP_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) = 0.317118887489E-01 A.U. after 2 cycles NFock= 1 Conv=0.54D-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=8.15D-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=3.15D-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 0.14678 0.15333 0.17131 Alpha virt. eigenvalues -- 0.18272 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 4.128706 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.255919 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 4.128706 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166149 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 0.866951 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861651 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861658 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.866951 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858965 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 0.861659 0.000000 14 H 0.000000 0.861652 Mulliken charges: 1 1 C -0.166149 2 C -0.128706 3 C -0.255919 4 C -0.255919 5 C -0.128706 6 C -0.166149 7 H 0.141035 8 H 0.133049 9 H 0.138349 10 H 0.138342 11 H 0.133049 12 H 0.141035 13 H 0.138341 14 H 0.138348 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025114 2 C 0.004343 3 C 0.020771 4 C 0.020771 5 C 0.004343 6 C -0.025114 APT charges: 1 1 C -0.191569 2 C -0.107745 3 C -0.298581 4 C -0.298581 5 C -0.107746 6 C -0.191569 7 H 0.161188 8 H 0.154045 9 H 0.141330 10 H 0.141329 11 H 0.154046 12 H 0.161188 13 H 0.141329 14 H 0.141331 Sum of APT charges = -0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.030381 2 C 0.046300 3 C -0.015922 4 C -0.015921 5 C 0.046300 6 C -0.030381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8444 Y= 0.0000 Z= 0.0000 Tot= 0.8444 N-N= 1.326255114775D+02 E-N=-2.257196680666D+02 KE=-1.967253252157D+01 Exact polarizability: 58.830 0.000 58.572 0.000 0.000 19.529 Approx polarizability: 46.076 0.000 39.304 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 --- -90.4231 -6.5026 -6.3953 -5.5877 -0.0019 0.0264 Low frequencies --- 0.3030 257.2793 424.4732 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.0665917 1.8250146 7.5255850 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 -- -90.4223 257.2791 424.4732 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 0.06 0.00 0.00 0.18 0.00 0.00 -0.11 3 6 0.00 0.00 -0.14 0.00 0.00 -0.05 0.00 0.00 -0.01 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 -0.06 0.00 0.00 0.18 0.00 0.00 0.11 6 6 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 -0.18 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 0.17 0.00 0.00 0.49 0.00 0.00 -0.18 9 1 -0.23 0.15 -0.35 -0.22 0.01 -0.20 0.18 -0.01 0.11 10 1 0.23 0.15 0.35 -0.22 -0.01 -0.20 -0.18 -0.01 -0.11 11 1 0.00 0.00 -0.17 0.00 0.00 0.49 0.00 0.00 0.18 12 1 0.00 0.00 -0.19 0.00 0.00 -0.18 0.00 0.00 -0.58 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 -- 512.2756 555.5124 700.8838 Red. masses -- 5.5623 6.5989 1.0953 Frc consts -- 0.8600 1.1998 0.3170 IR Inten -- 0.4167 0.4355 119.8387 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 0.15 0.05 0.00 0.01 0.39 0.00 0.00 0.00 0.01 3 6 0.22 -0.22 0.00 0.21 0.04 0.00 0.00 0.00 0.06 4 6 -0.22 -0.22 0.00 0.21 -0.04 0.00 0.00 0.00 0.06 5 6 -0.15 0.05 0.00 0.01 -0.39 0.00 0.00 0.00 0.01 6 6 -0.21 0.19 0.00 -0.23 -0.03 0.00 0.00 0.00 0.03 7 1 0.26 0.06 0.00 -0.10 -0.22 0.00 0.00 0.00 -0.30 8 1 -0.11 0.04 0.00 0.05 0.37 0.00 0.00 0.00 -0.39 9 1 0.27 -0.18 0.02 0.13 -0.09 0.01 -0.25 0.16 -0.20 10 1 -0.27 -0.18 -0.02 0.13 0.09 0.01 -0.25 -0.16 -0.20 11 1 0.11 0.04 0.00 0.05 -0.37 0.00 0.00 0.00 -0.39 12 1 -0.26 0.06 0.00 -0.10 0.22 0.00 0.00 0.00 -0.30 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 -- 819.8301 822.0706 864.2541 Red. masses -- 1.2757 1.2376 5.7910 Frc consts -- 0.5052 0.4928 2.5485 IR Inten -- 12.2333 0.0000 2.8153 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 0.06 0.00 0.00 0.04 0.00 0.28 0.00 3 6 0.00 0.00 -0.08 0.00 0.00 0.07 0.18 -0.11 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 0.06 0.00 0.00 -0.04 0.00 0.28 0.00 6 6 0.00 0.00 0.05 0.00 0.00 -0.06 0.26 -0.16 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 -0.18 0.00 0.00 -0.61 0.10 0.25 0.00 9 1 0.14 -0.23 0.14 -0.20 0.00 -0.08 0.20 -0.16 0.04 10 1 0.14 0.23 0.14 0.20 0.00 0.08 -0.20 -0.16 -0.04 11 1 0.00 0.00 -0.18 0.00 0.00 0.61 -0.10 0.25 0.00 12 1 0.00 0.00 -0.52 0.00 0.00 0.15 0.22 -0.16 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 -- 954.3463 957.6796 972.0242 Red. masses -- 1.3806 1.5281 3.6280 Frc consts -- 0.7408 0.8258 2.0196 IR Inten -- 0.3503 0.0000 7.0238 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 -0.10 0.00 0.00 0.01 0.11 0.12 0.00 3 6 0.00 0.00 0.02 0.00 0.00 0.07 -0.20 0.22 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 -0.10 0.00 0.00 -0.01 0.11 -0.12 0.00 6 6 0.00 0.00 0.08 0.00 0.00 0.14 0.07 -0.01 0.00 7 1 0.00 0.00 -0.42 0.00 0.00 0.63 0.15 -0.12 0.00 8 1 0.00 0.00 0.52 0.00 0.00 -0.10 0.43 0.13 0.00 9 1 0.01 0.14 -0.04 -0.18 0.00 -0.06 -0.14 0.23 -0.02 10 1 0.01 -0.14 -0.04 0.18 0.00 0.06 -0.14 -0.23 -0.02 11 1 0.00 0.00 0.52 0.00 0.00 0.10 0.43 -0.13 0.00 12 1 0.00 0.00 -0.42 0.00 0.00 -0.63 0.15 0.12 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 -- 1019.6448 1044.4593 1076.8531 Red. masses -- 2.0344 1.8462 2.3551 Frc consts -- 1.2462 1.1866 1.6091 IR Inten -- 0.0000 19.8487 2.3641 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 0.14 0.07 0.11 0.00 0.00 0.11 0.00 3 6 0.00 0.00 -0.15 -0.13 -0.03 0.00 -0.05 -0.05 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 -0.14 -0.07 0.11 0.00 0.00 -0.11 0.00 6 6 0.00 0.00 0.06 -0.06 -0.02 0.00 0.12 -0.17 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 -0.43 0.11 0.09 0.00 -0.58 0.09 0.00 9 1 0.32 -0.05 0.13 -0.25 -0.25 -0.01 -0.11 -0.08 -0.02 10 1 -0.32 -0.05 -0.13 0.25 -0.25 0.01 -0.11 0.08 -0.02 11 1 0.00 0.00 0.43 -0.11 0.09 0.00 -0.58 -0.09 0.00 12 1 0.00 0.00 -0.15 -0.23 -0.37 0.00 0.06 -0.24 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 -- 1149.2880 1156.0065 1179.8679 Red. masses -- 1.1092 1.0951 1.2057 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 -0.06 0.00 0.00 0.02 -0.04 -0.01 0.00 3 6 0.00 0.00 0.04 0.00 0.00 0.06 0.04 0.07 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 -0.06 0.00 0.00 -0.02 -0.04 0.01 0.00 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 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 0.09 0.00 0.00 -0.01 0.16 0.01 0.00 9 1 -0.29 -0.40 0.00 0.17 0.47 -0.03 0.05 0.03 0.02 10 1 -0.29 0.40 0.00 -0.17 0.47 0.03 0.05 -0.03 0.02 11 1 0.00 0.00 0.09 0.00 0.00 0.01 0.16 -0.01 0.00 12 1 0.00 0.00 0.02 0.00 0.00 0.00 -0.30 -0.61 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 -- 1209.2153 1217.8208 1249.8218 Red. masses -- 1.0189 1.0433 1.1264 Frc consts -- 0.8778 0.9116 1.0367 IR Inten -- 0.0572 11.0219 14.7180 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 -0.02 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 0.01 0.01 0.00 0.01 -0.03 0.00 -0.06 0.04 0.00 4 6 -0.01 0.01 0.00 0.01 0.03 0.00 0.06 0.04 0.00 5 6 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.01 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 7 1 0.16 -0.34 0.00 -0.01 0.05 0.00 0.02 -0.03 0.00 8 1 -0.57 0.00 0.00 0.29 0.01 0.00 -0.05 -0.01 0.00 9 1 0.03 0.13 -0.03 -0.32 -0.31 -0.09 0.33 -0.17 0.32 10 1 -0.03 0.13 0.03 -0.32 0.31 -0.09 -0.33 -0.17 -0.32 11 1 0.57 0.00 0.00 0.29 -0.01 0.00 0.05 -0.01 0.00 12 1 -0.16 -0.34 0.00 -0.01 -0.05 0.00 -0.02 -0.03 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 -- 1266.3167 1308.9269 1317.1979 Red. masses -- 1.0842 2.6497 1.3021 Frc consts -- 1.0243 2.6747 1.3311 IR Inten -- 36.8320 12.9108 0.5952 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 0.00 0.00 0.00 -0.04 -0.08 0.00 -0.08 -0.02 0.00 3 6 0.05 -0.03 0.00 0.10 0.24 0.00 0.00 -0.04 0.00 4 6 0.05 0.03 0.00 0.10 -0.24 0.00 0.00 -0.04 0.00 5 6 0.00 0.00 0.00 -0.04 0.08 0.00 0.08 -0.02 0.00 6 6 -0.01 0.01 0.00 0.00 -0.02 0.00 0.03 0.07 0.00 7 1 -0.02 0.02 0.00 0.12 -0.24 0.00 0.21 -0.42 0.00 8 1 -0.04 0.00 0.00 -0.47 -0.06 0.00 0.42 0.00 0.00 9 1 -0.22 0.33 -0.30 -0.18 -0.17 -0.04 0.12 0.18 0.00 10 1 -0.22 -0.33 -0.30 -0.18 0.17 -0.04 -0.12 0.18 0.00 11 1 -0.04 0.00 0.00 -0.47 0.06 0.00 -0.42 0.00 0.00 12 1 -0.02 -0.02 0.00 0.12 0.24 0.00 -0.21 -0.42 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 -- 1362.8383 1384.4748 1765.1272 Red. masses -- 1.9120 2.4659 9.2574 Frc consts -- 2.0923 2.7848 16.9939 IR Inten -- 17.2080 1.1198 5.8526 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 -0.07 -0.06 0.00 -0.14 -0.04 0.00 0.39 -0.18 0.00 3 6 0.14 0.11 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 4 6 -0.14 0.11 0.00 0.05 0.00 0.00 -0.04 0.00 0.00 5 6 0.07 -0.06 0.00 -0.14 0.04 0.00 0.39 0.18 0.00 6 6 0.02 0.03 0.00 0.02 -0.21 0.00 -0.31 -0.31 0.00 7 1 0.11 -0.24 0.00 0.23 -0.29 0.00 -0.22 0.04 0.00 8 1 0.01 -0.03 0.00 0.52 0.01 0.00 0.00 -0.18 0.00 9 1 -0.18 -0.40 0.03 0.08 0.09 0.00 -0.09 -0.10 -0.05 10 1 0.18 -0.40 -0.03 0.08 -0.09 0.00 -0.09 0.10 -0.05 11 1 -0.01 -0.03 0.00 0.52 -0.01 0.00 0.00 0.18 0.00 12 1 -0.11 -0.24 0.00 0.23 0.29 0.00 -0.22 -0.04 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 -- 1785.7452 2650.9526 2673.6882 Red. masses -- 9.1279 1.0776 1.0887 Frc consts -- 17.1498 4.4616 4.5855 IR Inten -- 4.4482 0.0000 83.3895 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 -0.40 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.05 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 4 6 -0.05 0.00 0.00 0.00 0.00 0.06 0.00 0.00 0.06 5 6 0.40 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.36 -0.22 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 0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.07 0.07 0.05 -0.27 0.17 0.38 0.27 -0.17 -0.38 10 1 -0.07 0.07 -0.05 0.27 0.17 -0.38 0.27 0.17 -0.38 11 1 -0.05 0.19 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.25 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 -- 2732.5157 2735.0259 2745.5363 Red. masses -- 1.0524 1.0456 1.0688 Frc consts -- 4.6298 4.6082 4.7467 IR Inten -- 8.3140 51.6857 97.4506 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 0.01 0.01 0.00 0.01 0.01 0.00 0.01 -0.05 0.00 3 6 0.03 -0.03 0.00 0.04 -0.02 0.00 0.00 -0.01 0.00 4 6 -0.03 -0.03 0.00 0.04 0.02 0.00 0.00 -0.01 0.00 5 6 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.05 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 7 1 0.01 0.01 0.00 -0.02 -0.01 0.00 -0.32 -0.16 0.00 8 1 0.00 -0.09 0.00 0.00 -0.10 0.00 -0.01 0.60 0.00 9 1 -0.25 0.15 0.40 -0.25 0.15 0.40 -0.03 0.02 0.05 10 1 0.25 0.16 -0.40 -0.25 -0.15 0.40 0.03 0.02 -0.05 11 1 0.00 -0.09 0.00 0.00 0.10 0.00 0.01 0.60 0.00 12 1 -0.01 0.01 0.00 -0.02 0.01 0.00 0.32 -0.16 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 0.15 0.40 -0.25 -0.15 -0.40 0.03 0.02 0.05 34 35 36 A A A Frequencies -- 2749.0179 2758.3557 2767.9831 Red. masses -- 1.0684 1.0730 1.0806 Frc consts -- 4.7570 4.8102 4.8780 IR Inten -- 61.8602 74.2485 79.2002 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 0.01 -0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 6 6 0.02 0.00 0.00 0.04 -0.02 0.00 -0.05 0.02 0.00 7 1 -0.28 -0.14 0.00 0.55 0.27 0.00 0.57 0.28 0.00 8 1 -0.02 0.63 0.00 -0.01 0.35 0.00 -0.01 0.30 0.00 9 1 -0.03 0.02 0.05 -0.01 0.01 0.02 -0.02 0.01 0.04 10 1 -0.03 -0.02 0.05 0.01 0.01 -0.02 -0.02 -0.01 0.04 11 1 -0.02 -0.63 0.00 0.01 0.35 0.00 -0.01 -0.30 0.00 12 1 -0.28 0.14 0.00 -0.55 0.27 0.00 0.57 -0.28 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 -- 355.78434 363.20877 696.49818 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.24344 0.23847 0.12436 Rotational constants (GHZ): 5.07257 4.96888 2.59116 1 imaginary frequencies ignored. Zero-point vibrational energy 299947.5 (Joules/Mol) 71.68918 (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 1398.52 1467.04 1502.74 1549.35 1653.57 1663.23 1697.56 1739.79 1752.17 1798.21 1821.95 1883.25 1895.15 1960.82 1991.95 2539.62 2569.29 3814.12 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 0.190977D-39 -39.719020 -91.456423 Total V=0 0.675226D+13 12.829449 29.540898 Vib (Bot) 0.631542D-52 -52.199597 -120.194015 Vib (Bot) 1 0.755951D+00 -0.121506 -0.279778 Vib (Bot) 2 0.412246D+00 -0.384843 -0.886135 Vib (Bot) 3 0.317318D+00 -0.498506 -1.147852 Vib (Bot) 4 0.281004D+00 -0.551288 -1.269388 Vib (V=0) 0.223291D+01 0.348871 0.803306 Vib (V=0) 1 0.140635D+01 0.148092 0.340995 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 0.070974 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.107393D+06 5.030978 11.584255 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114289 0.000120034 0.000031589 2 6 -0.000052002 -0.000080890 -0.000012097 3 6 -0.000159368 -0.000200152 -0.000025135 4 6 0.000021766 -0.000250758 -0.000049719 5 6 -0.000001864 -0.000095924 -0.000018324 6 6 0.000163411 0.000042064 -0.000004876 7 1 0.000032147 0.000023594 0.000002043 8 1 0.000001517 0.000011880 0.000002635 9 1 0.000076201 0.000078426 0.000036206 10 1 -0.000013589 0.000102682 0.000047462 11 1 0.000005565 0.000010674 0.000002651 12 1 -0.000013786 0.000036641 0.000008077 13 1 0.000072139 0.000087718 -0.000016108 14 1 -0.000017847 0.000114011 -0.000004405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250758 RMS 0.000079290 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000135026 RMS 0.000036100 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 0.10010 Eigenvalues --- 0.10463 0.10734 0.10888 0.10993 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 --- 0.34547 0.37762 0.40381 0.42449 0.68388 Eigenvalues --- 0.73329 Eigenvalue 1 is -4.99D-04 should be greater than 0.000000 Eigenvector: D20 D23 D19 D22 D17 1 -0.26711 -0.26710 -0.26710 -0.26709 -0.25860 D18 D21 D16 D15 D10 1 -0.25860 -0.25859 -0.25859 -0.25009 0.18255 Angle between quadratic step and forces= 50.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043416 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53437 0.00011 0.00000 0.00008 0.00008 2.53445 R2 2.76223 0.00014 0.00000 0.00041 0.00041 2.76264 R3 2.05571 0.00002 0.00000 -0.00001 -0.00001 2.05571 R4 2.83321 0.00004 0.00000 0.00022 0.00022 2.83343 R5 2.05753 0.00000 0.00000 0.00002 0.00002 2.05755 R6 2.91555 0.00002 0.00000 0.00027 0.00027 2.91582 R7 2.09922 -0.00005 0.00000 -0.00026 -0.00026 2.09896 R8 2.09920 -0.00005 0.00000 -0.00026 -0.00026 2.09895 R9 2.83321 0.00004 0.00000 0.00022 0.00022 2.83343 R10 2.09921 -0.00005 0.00000 -0.00026 -0.00026 2.09895 R11 2.09921 -0.00005 0.00000 -0.00025 -0.00025 2.09896 R12 2.53437 0.00011 0.00000 0.00008 0.00008 2.53445 R13 2.05753 0.00000 0.00000 0.00002 0.00002 2.05755 R14 2.05571 0.00002 0.00000 -0.00001 -0.00001 2.05571 A1 2.11139 -0.00003 0.00000 -0.00013 -0.00013 2.11125 A2 2.13116 0.00005 0.00000 0.00044 0.00044 2.13160 A3 2.04064 -0.00002 0.00000 -0.00031 -0.00031 2.04033 A4 2.15285 0.00002 0.00000 0.00024 0.00024 2.15309 A5 2.12698 -0.00002 0.00000 -0.00021 -0.00021 2.12677 A6 2.00336 0.00000 0.00000 -0.00003 -0.00003 2.00333 A7 2.01895 0.00001 0.00000 -0.00011 -0.00011 2.01884 A8 1.89316 -0.00002 0.00000 -0.00052 -0.00052 1.89264 A9 1.89321 -0.00002 0.00000 -0.00050 -0.00050 1.89270 A10 1.90493 -0.00001 0.00000 -0.00025 -0.00025 1.90468 A11 1.90494 -0.00001 0.00000 -0.00028 -0.00028 1.90465 A12 1.84032 0.00006 0.00000 0.00187 0.00187 1.84219 A13 2.01895 0.00001 0.00000 -0.00011 -0.00011 2.01884 A14 1.90492 -0.00001 0.00000 -0.00027 -0.00027 1.90465 A15 1.90495 -0.00001 0.00000 -0.00027 -0.00027 1.90468 A16 1.89319 -0.00002 0.00000 -0.00049 -0.00049 1.89270 A17 1.89318 -0.00002 0.00000 -0.00054 -0.00054 1.89264 A18 1.84032 0.00006 0.00000 0.00187 0.00187 1.84219 A19 2.15285 0.00002 0.00000 0.00024 0.00024 2.15309 A20 2.00336 0.00000 0.00000 -0.00003 -0.00003 2.00333 A21 2.12698 -0.00002 0.00000 -0.00021 -0.00021 2.12677 A22 2.11139 -0.00003 0.00000 -0.00013 -0.00013 2.11125 A23 2.04064 -0.00002 0.00000 -0.00031 -0.00031 2.04033 A24 2.13116 0.00005 0.00000 0.00044 0.00044 2.13160 D1 0.00008 0.00000 0.00000 -0.00003 -0.00003 0.00005 D2 -3.14156 0.00000 0.00000 -0.00006 -0.00006 3.14157 D3 -3.14154 0.00000 0.00000 0.00000 0.00000 -3.14154 D4 0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00002 D5 0.00015 0.00000 0.00000 0.00015 0.00015 0.00030 D6 -3.14147 0.00000 0.00000 0.00017 0.00017 -3.14130 D7 -3.14142 0.00000 0.00000 0.00012 0.00012 -3.14130 D8 0.00015 0.00000 0.00000 0.00014 0.00014 0.00029 D9 -0.00038 0.00000 0.00000 -0.00028 -0.00028 -0.00067 D10 2.14590 -0.00003 0.00000 -0.00111 -0.00110 2.14479 D11 -2.14670 0.00003 0.00000 0.00056 0.00056 -2.14614 D12 3.14125 0.00000 0.00000 -0.00025 -0.00025 3.14100 D13 -0.99566 -0.00003 0.00000 -0.00107 -0.00107 -0.99673 D14 0.99493 0.00003 0.00000 0.00060 0.00060 0.99552 D15 0.00046 0.00000 0.00000 0.00046 0.00046 0.00092 D16 2.14055 -0.00003 0.00000 -0.00047 -0.00047 2.14008 D17 -2.13963 0.00003 0.00000 0.00146 0.00146 -2.13817 D18 -2.13959 0.00003 0.00000 0.00143 0.00143 -2.13817 D19 0.00049 0.00000 0.00000 0.00050 0.00050 0.00099 D20 2.00350 0.00006 0.00000 0.00243 0.00243 2.00593 D21 2.14058 -0.00003 0.00000 -0.00051 -0.00051 2.14008 D22 -2.00252 -0.00006 0.00000 -0.00144 -0.00144 -2.00396 D23 0.00049 0.00000 0.00000 0.00049 0.00049 0.00099 D24 -0.00028 0.00000 0.00000 -0.00038 -0.00038 -0.00067 D25 3.14134 0.00000 0.00000 -0.00035 -0.00035 3.14100 D26 -2.14657 0.00003 0.00000 0.00043 0.00043 -2.14614 D27 0.99506 0.00003 0.00000 0.00047 0.00047 0.99552 D28 2.14603 -0.00003 0.00000 -0.00124 -0.00124 2.14479 D29 -0.99553 -0.00003 0.00000 -0.00120 -0.00120 -0.99673 D30 -0.00003 0.00000 0.00000 0.00008 0.00008 0.00005 D31 3.14159 0.00000 0.00000 0.00005 0.00005 -3.14154 D32 3.14153 0.00000 0.00000 0.00004 0.00004 3.14157 D33 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00002 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001743 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-5.357315D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3411 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4617 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0878 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4993 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0888 -DE/DX = 0.0 ! ! R6 R(3,4) 1.5428 -DE/DX = 0.0 ! ! R7 R(3,9) 1.1109 -DE/DX = 0.0 ! ! R8 R(3,13) 1.1109 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4993 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(4,14) 1.1109 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3411 -DE/DX = 0.0001 ! ! R13 R(5,11) 1.0888 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0878 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.9736 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.1065 -DE/DX = 0.0001 ! ! A3 A(6,1,7) 116.9199 -DE/DX = 0.0 ! ! A4 A(1,2,3) 123.3491 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.8669 -DE/DX = 0.0 ! ! A6 A(3,2,8) 114.784 -DE/DX = 0.0 ! ! A7 A(2,3,4) 115.6773 -DE/DX = 0.0 ! ! A8 A(2,3,9) 108.4701 -DE/DX = 0.0 ! ! A9 A(2,3,13) 108.4729 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.1447 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.1449 -DE/DX = 0.0 ! ! A12 A(9,3,13) 105.4426 -DE/DX = 0.0001 ! ! A13 A(3,4,5) 115.6773 -DE/DX = 0.0 ! ! A14 A(3,4,10) 109.144 -DE/DX = 0.0 ! ! A15 A(3,4,14) 109.1455 -DE/DX = 0.0 ! ! A16 A(5,4,10) 108.4718 -DE/DX = 0.0 ! ! A17 A(5,4,14) 108.4711 -DE/DX = 0.0 ! ! A18 A(10,4,14) 105.4428 -DE/DX = 0.0001 ! ! A19 A(4,5,6) 123.3491 -DE/DX = 0.0 ! ! A20 A(4,5,11) 114.784 -DE/DX = 0.0 ! ! A21 A(6,5,11) 121.867 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.9736 -DE/DX = 0.0 ! ! A23 A(1,6,12) 116.9199 -DE/DX = 0.0 ! ! A24 A(5,6,12) 122.1065 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0043 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 180.002 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9971 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0006 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0086 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.9928 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9901 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) 0.0085 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0219 -DE/DX = 0.0 ! ! D10 D(1,2,3,9) 122.9508 -DE/DX = 0.0 ! ! D11 D(1,2,3,13) -122.997 -DE/DX = 0.0 ! ! D12 D(8,2,3,4) 179.9803 -DE/DX = 0.0 ! ! D13 D(8,2,3,9) -57.047 -DE/DX = 0.0 ! ! D14 D(8,2,3,13) 57.0051 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) 0.0264 -DE/DX = 0.0 ! ! D16 D(2,3,4,10) 122.6442 -DE/DX = 0.0 ! ! D17 D(2,3,4,14) -122.5916 -DE/DX = 0.0 ! ! D18 D(9,3,4,5) -122.5897 -DE/DX = 0.0 ! ! D19 D(9,3,4,10) 0.0281 -DE/DX = 0.0 ! ! D20 D(9,3,4,14) 114.7923 -DE/DX = 0.0001 ! ! D21 D(13,3,4,5) 122.6464 -DE/DX = 0.0 ! ! D22 D(13,3,4,10) -114.7358 -DE/DX = -0.0001 ! ! D23 D(13,3,4,14) 0.0283 -DE/DX = 0.0 ! ! D24 D(3,4,5,6) -0.0162 -DE/DX = 0.0 ! ! D25 D(3,4,5,11) 179.9857 -DE/DX = 0.0 ! ! D26 D(10,4,5,6) -122.9893 -DE/DX = 0.0 ! ! D27 D(10,4,5,11) 57.0126 -DE/DX = 0.0 ! ! D28 D(14,4,5,6) 122.9583 -DE/DX = 0.0 ! ! D29 D(14,4,5,11) -57.0398 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) -0.0017 -DE/DX = 0.0 ! ! D31 D(4,5,6,12) -180.0002 -DE/DX = 0.0 ! ! D32 D(11,5,6,1) 179.9964 -DE/DX = 0.0 ! ! D33 D(11,5,6,12) -0.0022 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-268|Freq|RPM6|ZDO|C6H8|ZZY15|20-Feb-2018|0| |#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.9326099791,5.8481399593,0.9894248337|C,-1.9230 282719,4.9493745388,0.8898225326|C,-1.6923381446,3.4983923363,0.591089 1111|C,-0.2194258915,3.0814226157,0.3986569918|C,0.7903135569,4.181144 4598,0.5359471361|C,0.4628780381,5.4530192363,0.8075119552|H,-1.123194 9196,6.8967823281,1.2071699779|H,-2.9672660476,5.2276391459,1.02253889 98|H,-2.1376156795,2.8951954039,1.4107762143|H,0.0307333094,2.28095499 64,1.1271264238|H,1.8247571267,3.8708525033,0.3976622207|H,1.212700528 3,6.2353688686,0.9028101334|H,-2.2687766574,3.2306216572,-0.3199573546 |H,-0.1001484381,2.6171960005,-0.6034722056||Version=EM64W-G09RevD.01| 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Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 18:43:39 2018.