Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7788. 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 07-Mar-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_cyclohexadiene_AM1 .chk Default route: MaxDisk=10GB --------------------------------------------------- # opt am1 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=700000,71=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=700000,71=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; --------------------------------------- Optimisation of cyclohexa-1,3-diene AM1 --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.13191 1.9252 -2.16276 H -0.6568 2.73924 -2.61743 C -0.15598 1.76106 -0.81737 H -0.64368 2.48459 -0.19807 C 0.53535 0.53923 -0.18011 C 0.93522 -0.49407 -0.96111 H 0.68858 0.50143 0.87818 H 1.46582 -1.31982 -0.53507 C 0.68477 0.94806 -3.02559 C 0.58939 -0.48228 -2.45995 H 1.70457 1.27189 -3.0185 H 0.31603 0.94336 -4.03004 H 1.26635 -1.1095 -3.00145 H -0.40931 -0.84938 -2.57287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3556 estimate D2E/DX2 ! ! R3 R(1,9) 1.5383 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.5417 estimate D2E/DX2 ! ! R6 R(5,6) 1.3556 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(6,8) 1.07 estimate D2E/DX2 ! ! R9 R(6,10) 1.5383 estimate D2E/DX2 ! ! R10 R(9,10) 1.5411 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 estimate D2E/DX2 ! ! R12 R(9,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.07 estimate D2E/DX2 ! ! R14 R(10,14) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.3409 estimate D2E/DX2 ! ! A2 A(2,1,9) 120.3553 estimate D2E/DX2 ! ! A3 A(3,1,9) 119.2886 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0436 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.8834 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0688 estimate D2E/DX2 ! ! A7 A(3,5,6) 119.8834 estimate D2E/DX2 ! ! A8 A(3,5,7) 120.0688 estimate D2E/DX2 ! ! A9 A(6,5,7) 120.0436 estimate D2E/DX2 ! ! A10 A(5,6,8) 120.3409 estimate D2E/DX2 ! ! A11 A(5,6,10) 119.2886 estimate D2E/DX2 ! ! A12 A(8,6,10) 120.3553 estimate D2E/DX2 ! ! A13 A(1,9,10) 110.5385 estimate D2E/DX2 ! ! A14 A(1,9,11) 108.0614 estimate D2E/DX2 ! ! A15 A(1,9,12) 110.2656 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.722 estimate D2E/DX2 ! ! A17 A(10,9,12) 108.6117 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.6334 estimate D2E/DX2 ! ! A19 A(6,10,9) 110.5385 estimate D2E/DX2 ! ! A20 A(6,10,13) 110.2656 estimate D2E/DX2 ! ! A21 A(6,10,14) 108.0614 estimate D2E/DX2 ! ! A22 A(9,10,13) 108.6117 estimate D2E/DX2 ! ! A23 A(9,10,14) 109.722 estimate D2E/DX2 ! ! A24 A(13,10,14) 109.6334 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -4.2843 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 176.4621 estimate D2E/DX2 ! ! D3 D(9,1,3,4) 174.2995 estimate D2E/DX2 ! ! D4 D(9,1,3,5) -4.9542 estimate D2E/DX2 ! ! D5 D(2,1,9,10) -144.0834 estimate D2E/DX2 ! ! D6 D(2,1,9,11) 95.8362 estimate D2E/DX2 ! ! D7 D(2,1,9,12) -23.975 estimate D2E/DX2 ! ! D8 D(3,1,9,10) 37.3331 estimate D2E/DX2 ! ! D9 D(3,1,9,11) -82.7473 estimate D2E/DX2 ! ! D10 D(3,1,9,12) 157.4415 estimate D2E/DX2 ! ! D11 D(1,3,5,6) -12.8327 estimate D2E/DX2 ! ! D12 D(1,3,5,7) 167.9138 estimate D2E/DX2 ! ! D13 D(4,3,5,6) 167.9138 estimate D2E/DX2 ! ! D14 D(4,3,5,7) -11.3396 estimate D2E/DX2 ! ! D15 D(3,5,6,8) 176.4621 estimate D2E/DX2 ! ! D16 D(3,5,6,10) -4.9542 estimate D2E/DX2 ! ! D17 D(7,5,6,8) -4.2843 estimate D2E/DX2 ! ! D18 D(7,5,6,10) 174.2995 estimate D2E/DX2 ! ! D19 D(5,6,10,9) 37.3331 estimate D2E/DX2 ! ! D20 D(5,6,10,13) 157.4415 estimate D2E/DX2 ! ! D21 D(5,6,10,14) -82.7473 estimate D2E/DX2 ! ! D22 D(8,6,10,9) -144.0834 estimate D2E/DX2 ! ! D23 D(8,6,10,13) -23.975 estimate D2E/DX2 ! ! D24 D(8,6,10,14) 95.8362 estimate D2E/DX2 ! ! D25 D(1,9,10,6) -51.5413 estimate D2E/DX2 ! ! D26 D(1,9,10,13) -172.6366 estimate D2E/DX2 ! ! D27 D(1,9,10,14) 67.5379 estimate D2E/DX2 ! ! D28 D(11,9,10,6) 67.5379 estimate D2E/DX2 ! ! D29 D(11,9,10,13) -53.5574 estimate D2E/DX2 ! ! D30 D(11,9,10,14) -173.3829 estimate D2E/DX2 ! ! D31 D(12,9,10,6) -172.6366 estimate D2E/DX2 ! ! D32 D(12,9,10,13) 66.2681 estimate D2E/DX2 ! ! D33 D(12,9,10,14) -53.5574 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 -0.131912 1.925200 -2.162757 2 1 0 -0.656802 2.739241 -2.617430 3 6 0 -0.155981 1.761061 -0.817375 4 1 0 -0.643685 2.484594 -0.198065 5 6 0 0.535349 0.539235 -0.180113 6 6 0 0.935221 -0.494075 -0.961105 7 1 0 0.688584 0.501433 0.878183 8 1 0 1.465820 -1.319821 -0.535068 9 6 0 0.684774 0.948056 -3.025595 10 6 0 0.589390 -0.482285 -2.459951 11 1 0 1.704569 1.271888 -3.018504 12 1 0 0.316029 0.943359 -4.030038 13 1 0 1.266353 -1.109502 -3.001448 14 1 0 -0.409306 -0.849375 -2.572872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355572 2.108994 0.000000 4 H 2.105908 2.432764 1.070000 0.000000 5 C 2.509386 3.493103 1.541719 2.274833 0.000000 6 C 2.904416 3.966394 2.509386 3.456536 1.355572 7 H 3.456536 4.363159 2.274833 2.620339 1.070000 8 H 3.966394 5.031674 3.493103 4.363159 2.108994 9 C 1.538270 2.274812 2.498816 3.481476 2.878581 10 C 2.530727 3.457748 2.878581 3.929245 2.498816 11 H 2.128798 2.808925 2.923338 3.865207 3.155997 12 H 2.156710 2.483355 3.348527 4.240338 3.877285 13 H 3.444991 4.319585 3.877285 4.942138 3.348527 14 H 2.818405 3.597417 3.155997 4.099999 2.923338 6 7 8 9 10 6 C 0.000000 7 H 2.105908 0.000000 8 H 1.070000 2.432764 0.000000 9 C 2.530727 3.929245 3.457748 0.000000 10 C 1.538270 3.481476 2.274812 1.541079 0.000000 11 H 2.818405 4.099999 3.597417 1.070000 2.152377 12 H 3.444991 4.942138 4.319585 1.070000 2.138308 13 H 2.156710 4.240338 2.483355 2.138308 1.070000 14 H 2.128798 3.865207 2.808925 2.152377 1.070000 11 12 13 14 11 H 0.000000 12 H 1.749050 0.000000 13 H 2.421434 2.485025 0.000000 14 H 3.027674 2.421434 1.749050 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045588 1.451492 0.100159 2 1 0 -0.073076 2.514775 0.084430 3 6 0 -0.045588 0.769511 1.268134 4 1 0 -0.168618 1.299274 2.189608 5 6 0 0.045588 -0.769511 1.268134 6 6 0 -0.045588 -1.451492 0.100159 7 1 0 0.168618 -1.299274 2.189608 8 1 0 0.073076 -2.514775 0.084430 9 6 0 0.353965 0.684427 -1.197064 10 6 0 -0.353965 -0.684427 -1.197064 11 1 0 1.413013 0.543227 -1.255195 12 1 0 0.018506 1.242375 -2.046218 13 1 0 -0.018506 -1.242375 -2.046218 14 1 0 -1.413013 -0.543227 -1.255195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005131 4.9030837 2.6467008 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.3698809992 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 15 Cut=1.00D-07 Err=3.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.510118864480E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40005 -1.15301 -1.14399 -0.88556 -0.81943 Alpha occ. eigenvalues -- -0.65536 -0.63461 -0.55665 -0.53183 -0.51945 Alpha occ. eigenvalues -- -0.49025 -0.47547 -0.43401 -0.41608 -0.40808 Alpha occ. eigenvalues -- -0.33079 Alpha virt. eigenvalues -- 0.01950 0.07618 0.13933 0.14171 0.14926 Alpha virt. eigenvalues -- 0.15465 0.16638 0.16966 0.17764 0.18476 Alpha virt. eigenvalues -- 0.18540 0.19123 0.19860 0.21090 0.21165 Alpha virt. eigenvalues -- 0.22319 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166491 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872161 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140273 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872104 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140273 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.166491 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 H 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 0.872104 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872161 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.124327 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.124327 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.908560 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.916084 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 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 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 C 0.000000 0.000000 10 C 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.916084 0.000000 14 H 0.000000 0.908560 Mulliken charges: 1 1 C -0.166491 2 H 0.127839 3 C -0.140273 4 H 0.127896 5 C -0.140273 6 C -0.166491 7 H 0.127896 8 H 0.127839 9 C -0.124327 10 C -0.124327 11 H 0.091440 12 H 0.083916 13 H 0.083916 14 H 0.091440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038652 3 C -0.012377 5 C -0.012377 6 C -0.038652 9 C 0.051029 10 C 0.051029 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3040 Tot= 0.3040 N-N= 1.313698809992D+02 E-N=-2.207552434545D+02 KE=-2.017325233632D+01 Symmetry A KE=-1.155693150671D+01 Symmetry B KE=-8.616320829611D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.028572930 -0.042671258 0.018708047 2 1 -0.005020077 0.012659656 -0.013371316 3 6 0.036372769 -0.058520507 -0.007968905 4 1 -0.007578878 0.006698079 0.016670256 5 6 -0.023440225 0.032006015 -0.056897296 6 6 -0.027108972 0.039669831 -0.026050868 7 1 0.000667046 0.007472660 0.017997652 8 1 0.007397595 -0.017534079 0.001446318 9 6 -0.044668589 0.000149944 0.052191502 10 6 0.024461415 0.041279104 0.049162313 11 1 0.034066669 0.011553045 0.000199514 12 1 -0.012644510 0.001342571 -0.032509548 13 1 0.022371616 -0.021285227 -0.016279029 14 1 -0.033448788 -0.012819834 -0.003298642 ------------------------------------------------------------------- Cartesian Forces: Max 0.058520507 RMS 0.027407592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068541879 RMS 0.014721115 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 --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-4.31475041D-02 EMin= 4.85562915D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.04082089 RMS(Int)= 0.00043359 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007814 ClnCor: largest displacement from symmetrization is 2.25D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R2 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R3 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R4 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R5 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R6 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R7 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R8 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R9 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R10 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R11 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R12 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R13 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R14 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 A1 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A2 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A3 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A4 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A5 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A6 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A7 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A8 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A9 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A10 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A11 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A12 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A13 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A14 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A15 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A16 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A17 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A18 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A19 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A20 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A21 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A22 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A23 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A24 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 D1 -0.07477 0.00055 0.00000 0.01226 0.01233 -0.06245 D2 3.07984 0.00134 0.00000 0.01395 0.01406 3.09391 D3 3.04210 -0.00072 0.00000 0.00822 0.00823 3.05033 D4 -0.08647 0.00007 0.00000 0.00992 0.00996 -0.07651 D5 -2.51473 -0.00129 0.00000 -0.01360 -0.01351 -2.52824 D6 1.67266 -0.00004 0.00000 -0.00532 -0.00527 1.66739 D7 -0.41844 -0.00014 0.00000 -0.00371 -0.00367 -0.42211 D8 0.65159 -0.00021 0.00000 -0.01038 -0.01033 0.64125 D9 -1.44421 0.00103 0.00000 -0.00210 -0.00209 -1.44631 D10 2.74787 0.00094 0.00000 -0.00050 -0.00049 2.74738 D11 -0.22397 -0.00270 0.00000 -0.01604 -0.01598 -0.23996 D12 2.93065 -0.00203 0.00000 -0.01487 -0.01483 2.91582 D13 2.93065 -0.00203 0.00000 -0.01487 -0.01483 2.91582 D14 -0.19791 -0.00136 0.00000 -0.01370 -0.01367 -0.21158 D15 3.07984 0.00134 0.00000 0.01395 0.01406 3.09391 D16 -0.08647 0.00007 0.00000 0.00992 0.00996 -0.07651 D17 -0.07477 0.00055 0.00000 0.01226 0.01233 -0.06245 D18 3.04210 -0.00072 0.00000 0.00822 0.00823 3.05033 D19 0.65159 -0.00021 0.00000 -0.01038 -0.01033 0.64125 D20 2.74787 0.00094 0.00000 -0.00050 -0.00049 2.74738 D21 -1.44421 0.00103 0.00000 -0.00210 -0.00209 -1.44631 D22 -2.51473 -0.00129 0.00000 -0.01360 -0.01351 -2.52824 D23 -0.41844 -0.00014 0.00000 -0.00371 -0.00367 -0.42211 D24 1.67266 -0.00004 0.00000 -0.00532 -0.00527 1.66739 D25 -0.89957 0.00353 0.00000 0.02053 0.02061 -0.87896 D26 -3.01308 0.00265 0.00000 0.01741 0.01750 -2.99558 D27 1.17876 0.00099 0.00000 0.00782 0.00784 1.18660 D28 1.17876 0.00099 0.00000 0.00782 0.00784 1.18660 D29 -0.93475 0.00012 0.00000 0.00470 0.00473 -0.93002 D30 -3.02610 -0.00154 0.00000 -0.00489 -0.00493 -3.03103 D31 -3.01308 0.00265 0.00000 0.01741 0.01750 -2.99558 D32 1.15660 0.00178 0.00000 0.01429 0.01439 1.17099 D33 -0.93475 0.00012 0.00000 0.00470 0.00473 -0.93002 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.133383 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313709D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.107481 1.880024 -2.147427 2 1 0 -0.629785 2.706329 -2.628074 3 6 0 -0.133748 1.711821 -0.818715 4 1 0 -0.628012 2.422172 -0.157378 5 6 0 0.521673 0.570929 -0.221695 6 6 0 0.913435 -0.454323 -0.989704 7 1 0 0.668931 0.572016 0.857460 8 1 0 1.448545 -1.306881 -0.573286 9 6 0 0.677668 0.947709 -3.001909 10 6 0 0.588249 -0.465029 -2.442271 11 1 0 1.732874 1.289076 -2.994396 12 1 0 0.290392 0.957059 -4.039858 13 1 0 1.291695 -1.122598 -2.990152 14 1 0 -0.446033 -0.849296 -2.554736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089313 0.000000 3 C 1.339573 2.123412 0.000000 4 H 2.127244 2.486983 1.089157 0.000000 5 C 2.412054 3.417081 1.444867 2.180140 0.000000 6 C 2.798530 3.880142 2.412054 3.367944 1.339573 7 H 3.367944 4.288461 2.180140 2.476900 1.089157 8 H 3.880142 4.964621 3.417081 4.288461 2.123412 9 C 1.488560 2.223045 2.451244 3.459797 2.809962 10 C 2.463788 3.402299 2.809962 3.877622 2.451244 11 H 2.110328 2.779381 2.897685 3.860875 3.109760 12 H 2.142770 2.428951 3.335464 4.250137 3.844600 13 H 3.418131 4.299287 3.844600 4.926994 3.335464 14 H 2.780235 3.561125 3.109760 4.059919 2.897685 6 7 8 9 10 6 C 0.000000 7 H 2.127244 0.000000 8 H 1.089313 2.486983 0.000000 9 C 2.463788 3.877622 3.402299 0.000000 10 C 1.488560 3.459797 2.223045 1.522176 0.000000 11 H 2.780235 4.059919 3.561125 1.109076 2.166078 12 H 3.418131 4.926994 4.299287 1.107884 2.159477 13 H 2.142770 4.250137 2.428951 2.159477 1.107884 14 H 2.110328 3.860875 2.779381 2.166078 1.109076 11 12 13 14 11 H 0.000000 12 H 1.812176 0.000000 13 H 2.451699 2.535639 0.000000 14 H 3.084408 2.451699 1.812176 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047328 1.398464 0.094723 2 1 0 -0.064171 2.481481 0.059443 3 6 0 -0.047328 0.720882 1.246408 4 1 0 -0.182160 1.224980 2.202424 5 6 0 0.047328 -0.720882 1.246408 6 6 0 -0.047328 -1.398464 0.094723 7 1 0 0.182160 -1.224980 2.202424 8 1 0 0.064171 -2.481481 0.059443 9 6 0 0.347161 0.677299 -1.172492 10 6 0 -0.347161 -0.677299 -1.172492 11 1 0 1.445784 0.536752 -1.230140 12 1 0 0.000835 1.267819 -2.043556 13 1 0 -0.000835 -1.267819 -2.043556 14 1 0 -1.445784 -0.536752 -1.230140 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120182 5.1381493 2.7768499 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6018550681 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000164 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=4.59D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.315725879669E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001982849 0.000700937 -0.003137899 2 1 -0.000821810 0.005252197 -0.004626988 3 6 -0.000968240 0.002298508 0.002111111 4 1 -0.004626198 0.003804105 0.005072298 5 6 -0.000103495 -0.000101223 0.003264423 6 6 -0.000910113 -0.002900276 -0.002242657 7 1 0.002131764 0.001310022 0.007439124 8 1 0.001587122 -0.006821250 0.000788388 9 6 -0.013672163 -0.003136173 0.004893117 10 6 0.011578363 0.007428913 0.005608830 11 1 0.009178118 0.002383070 -0.002926472 12 1 -0.000964984 0.000511917 -0.008186727 13 1 0.003537228 -0.005785571 -0.004714969 14 1 -0.007928440 -0.004945178 -0.003341581 ------------------------------------------------------------------- Cartesian Forces: Max 0.013672163 RMS 0.004993429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011530151 RMS 0.003798460 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= -1.94D-02 DEPred=-2.31D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1963D-01 Trust test= 8.40D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00821 0.00886 0.01310 0.01469 Eigenvalues --- 0.01558 0.01951 0.03975 0.04352 0.05489 Eigenvalues --- 0.06054 0.08594 0.08756 0.08833 0.11574 Eigenvalues --- 0.15879 0.15992 0.15999 0.16073 0.19962 Eigenvalues --- 0.20143 0.22000 0.27151 0.27697 0.27797 Eigenvalues --- 0.32553 0.36569 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39104 0.50779 Eigenvalues --- 0.59619 RFO step: Lambda=-4.64708921D-03 EMin= 4.83274932D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604802 RMS(Int)= 0.00119807 Iteration 2 RMS(Cart)= 0.00131728 RMS(Int)= 0.00042270 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042270 ClnCor: largest displacement from symmetrization is 7.66D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R2 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R3 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R4 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R5 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R6 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R7 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R8 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R9 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R10 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R11 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R12 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R13 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R14 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 A1 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A2 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A3 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A4 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A5 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A6 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A7 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A8 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A9 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A10 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A11 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A12 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A13 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A14 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A15 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A16 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A17 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A18 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A19 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A20 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A21 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A22 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A23 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A24 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 D1 -0.06245 0.00100 0.00015 0.04150 0.04174 -0.02070 D2 3.09391 0.00025 0.00017 0.01848 0.01858 3.11248 D3 3.05033 0.00132 0.00010 0.04040 0.04069 3.09102 D4 -0.07651 0.00057 0.00012 0.01738 0.01752 -0.05898 D5 -2.52824 -0.00163 -0.00016 -0.08007 -0.08042 -2.60865 D6 1.66739 -0.00101 -0.00006 -0.07792 -0.07782 1.58956 D7 -0.42211 0.00052 -0.00004 -0.04638 -0.04638 -0.46849 D8 0.64125 -0.00201 -0.00012 -0.07952 -0.07993 0.56132 D9 -1.44631 -0.00139 -0.00002 -0.07737 -0.07734 -1.52365 D10 2.74738 0.00014 -0.00001 -0.04583 -0.04590 2.70148 D11 -0.23996 0.00088 -0.00019 0.01859 0.01850 -0.22146 D12 2.91582 0.00015 -0.00018 -0.00366 -0.00370 2.91212 D13 2.91582 0.00015 -0.00018 -0.00366 -0.00370 2.91212 D14 -0.21158 -0.00058 -0.00016 -0.02590 -0.02590 -0.23748 D15 3.09391 0.00025 0.00017 0.01848 0.01858 3.11248 D16 -0.07651 0.00057 0.00012 0.01738 0.01752 -0.05898 D17 -0.06245 0.00100 0.00015 0.04150 0.04174 -0.02070 D18 3.05033 0.00132 0.00010 0.04040 0.04069 3.09102 D19 0.64125 -0.00201 -0.00012 -0.07952 -0.07993 0.56132 D20 2.74738 0.00014 -0.00001 -0.04583 -0.04590 2.70148 D21 -1.44631 -0.00139 -0.00002 -0.07737 -0.07734 -1.52365 D22 -2.52824 -0.00163 -0.00016 -0.08007 -0.08042 -2.60865 D23 -0.42211 0.00052 -0.00004 -0.04638 -0.04638 -0.46849 D24 1.66739 -0.00101 -0.00006 -0.07792 -0.07782 1.58956 D25 -0.87896 0.00160 0.00025 0.10286 0.10365 -0.77531 D26 -2.99558 -0.00023 0.00021 0.06709 0.06763 -2.92795 D27 1.18660 0.00182 0.00009 0.10738 0.10754 1.29413 D28 1.18660 0.00182 0.00009 0.10738 0.10754 1.29413 D29 -0.93002 0.00000 0.00006 0.07161 0.07152 -0.85851 D30 -3.03103 0.00205 -0.00006 0.11190 0.11142 -2.91961 D31 -2.99558 -0.00023 0.00021 0.06709 0.06763 -2.92795 D32 1.17099 -0.00205 0.00017 0.03133 0.03161 1.20260 D33 -0.93002 0.00000 0.00006 0.07161 0.07152 -0.85851 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.154000 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709103D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097195 1.902344 -2.139922 2 1 0 -0.587759 2.755216 -2.632702 3 6 0 -0.126004 1.730302 -0.802065 4 1 0 -0.625649 2.443802 -0.127055 5 6 0 0.506442 0.567799 -0.200792 6 6 0 0.898333 -0.466768 -0.973051 7 1 0 0.653784 0.576597 0.891261 8 1 0 1.404213 -1.351042 -0.557097 9 6 0 0.644497 0.947764 -3.013835 10 6 0 0.623167 -0.468668 -2.439112 11 1 0 1.711670 1.303097 -3.075889 12 1 0 0.219911 0.941443 -4.053609 13 1 0 1.364187 -1.111102 -2.986480 14 1 0 -0.401194 -0.911775 -2.591792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100398 0.000000 3 C 1.349181 2.148231 0.000000 4 H 2.150366 2.525208 1.101983 0.000000 5 C 2.430147 3.449095 1.453592 2.192363 0.000000 6 C 2.822296 3.917153 2.430147 3.392586 1.349181 7 H 3.392586 4.325057 2.192363 2.482009 1.101983 8 H 3.917153 5.013725 3.449095 4.325057 2.148231 9 C 1.491662 2.220495 2.469406 3.490688 2.841944 10 C 2.496024 3.449238 2.841944 3.922707 2.469406 11 H 2.122999 2.755438 2.954627 3.931906 3.203033 12 H 2.164737 2.441532 3.363702 4.288342 3.881483 13 H 3.454440 4.345534 3.881483 4.977258 3.363702 14 H 2.866333 3.671961 3.203033 4.169557 2.954627 6 7 8 9 10 6 C 0.000000 7 H 2.150366 0.000000 8 H 1.100398 2.525208 0.000000 9 C 2.496024 3.922707 3.449238 0.000000 10 C 1.491662 3.490688 2.220495 1.528739 0.000000 11 H 2.866333 4.169557 3.671961 1.126486 2.174736 12 H 3.454440 4.977258 4.345534 1.123140 2.181200 13 H 2.164737 4.288342 2.441532 2.181200 1.123140 14 H 2.122999 3.931906 2.755438 2.174736 1.126486 11 12 13 14 11 H 0.000000 12 H 1.819911 0.000000 13 H 2.440716 2.580906 0.000000 14 H 3.099065 2.440716 1.819911 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043850 1.410466 0.101383 2 1 0 -0.045003 2.506459 0.059184 3 6 0 -0.043850 0.725472 1.260426 4 1 0 -0.190132 1.226353 2.231037 5 6 0 0.043850 -0.725472 1.260426 6 6 0 -0.043850 -1.410466 0.101383 7 1 0 0.190132 -1.226353 2.231037 8 1 0 0.045003 -2.506459 0.059184 9 6 0 0.306181 0.700367 -1.183917 10 6 0 -0.306181 -0.700367 -1.183917 11 1 0 1.423072 0.613119 -1.301866 12 1 0 -0.089962 1.287313 -2.055701 13 1 0 0.089962 -1.287313 -2.055701 14 1 0 -1.423072 -0.613119 -1.301866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1328574 5.0573954 2.7113108 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8681054065 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 -0.007087 Ang= -0.81 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=2.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.292678684111E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000990625 -0.002698983 0.004356137 2 1 0.001917663 -0.000694126 0.000724244 3 6 -0.000718235 -0.000125326 -0.005111925 4 1 0.000742136 -0.001292294 -0.001532125 5 6 0.002376862 -0.003275216 -0.003207309 6 6 -0.002000152 0.004768730 0.000707380 7 1 -0.000012492 -0.000203632 -0.002127574 8 1 -0.001936888 0.000733542 -0.000627816 9 6 -0.002689333 -0.003025110 0.004060206 10 6 0.001579216 0.005301089 0.001507848 11 1 -0.001114102 -0.000389271 -0.001781325 12 1 0.000575602 -0.000127956 0.002640216 13 1 -0.001392749 0.001803282 0.001458374 14 1 0.001681846 -0.000774727 -0.001066332 ------------------------------------------------------------------- Cartesian Forces: Max 0.005301089 RMS 0.002266847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007524735 RMS 0.001854699 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= -2.30D-03 DEPred=-2.71D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1496D+00 Trust test= 8.51D-01 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00809 0.00892 0.01318 0.01487 Eigenvalues --- 0.01530 0.01954 0.03757 0.04034 0.05451 Eigenvalues --- 0.05791 0.08848 0.09029 0.09184 0.11855 Eigenvalues --- 0.15661 0.15992 0.16000 0.16165 0.20343 Eigenvalues --- 0.20538 0.22000 0.26141 0.27829 0.27960 Eigenvalues --- 0.36104 0.36688 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38620 0.39292 0.50908 Eigenvalues --- 0.70873 RFO step: Lambda=-1.45086266D-03 EMin= 3.87942500D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891834 RMS(Int)= 0.00137864 Iteration 2 RMS(Cart)= 0.00157778 RMS(Int)= 0.00030740 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00030740 ClnCor: largest displacement from symmetrization is 2.15D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R2 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R3 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R4 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R5 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R6 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R7 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R8 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R9 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R10 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R11 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R12 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R13 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R14 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 A1 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A2 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A3 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A4 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A5 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A6 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A7 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A8 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A9 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A10 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A11 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A12 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A13 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A14 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A15 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A16 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A17 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A18 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A19 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A20 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A21 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A22 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A23 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A24 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 D1 -0.02070 0.00030 0.00023 0.02447 0.02469 0.00399 D2 3.11248 0.00044 0.00010 0.03257 0.03262 -3.13809 D3 3.09102 0.00010 0.00023 0.00679 0.00701 3.09803 D4 -0.05898 0.00025 0.00010 0.01489 0.01493 -0.04405 D5 -2.60865 -0.00044 -0.00045 -0.08534 -0.08585 -2.69450 D6 1.58956 -0.00078 -0.00043 -0.10135 -0.10171 1.48786 D7 -0.46849 -0.00041 -0.00026 -0.08264 -0.08300 -0.55149 D8 0.56132 -0.00027 -0.00044 -0.06867 -0.06925 0.49207 D9 -1.52365 -0.00060 -0.00043 -0.08468 -0.08511 -1.60876 D10 2.70148 -0.00023 -0.00026 -0.06597 -0.06641 2.63508 D11 -0.22146 -0.00015 0.00010 0.01659 0.01673 -0.20472 D12 2.91212 -0.00001 -0.00002 0.02430 0.02429 2.93641 D13 2.91212 -0.00001 -0.00002 0.02430 0.02429 2.93641 D14 -0.23748 0.00013 -0.00014 0.03201 0.03184 -0.20564 D15 3.11248 0.00044 0.00010 0.03257 0.03262 -3.13809 D16 -0.05898 0.00025 0.00010 0.01489 0.01493 -0.04405 D17 -0.02070 0.00030 0.00023 0.02447 0.02469 0.00399 D18 3.09102 0.00010 0.00023 0.00679 0.00701 3.09803 D19 0.56132 -0.00027 -0.00044 -0.06867 -0.06925 0.49207 D20 2.70148 -0.00023 -0.00026 -0.06597 -0.06641 2.63508 D21 -1.52365 -0.00060 -0.00043 -0.08468 -0.08511 -1.60876 D22 -2.60865 -0.00044 -0.00045 -0.08534 -0.08585 -2.69450 D23 -0.46849 -0.00041 -0.00026 -0.08264 -0.08300 -0.55149 D24 1.58956 -0.00078 -0.00043 -0.10135 -0.10171 1.48786 D25 -0.77531 0.00028 0.00058 0.09086 0.09156 -0.68375 D26 -2.92795 0.00019 0.00038 0.08717 0.08771 -2.84024 D27 1.29413 0.00066 0.00060 0.10967 0.11022 1.40436 D28 1.29413 0.00066 0.00060 0.10967 0.11022 1.40436 D29 -0.85851 0.00057 0.00040 0.10598 0.10636 -0.75214 D30 -2.91961 0.00104 0.00062 0.12848 0.12888 -2.79073 D31 -2.92795 0.00019 0.00038 0.08717 0.08771 -2.84024 D32 1.20260 0.00011 0.00018 0.08348 0.08385 1.28645 D33 -0.85851 0.00057 0.00040 0.10598 0.10636 -0.75214 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.159346 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732867D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084348 1.908623 -2.129907 2 1 0 -0.532903 2.786562 -2.618281 3 6 0 -0.114762 1.736264 -0.797951 4 1 0 -0.593662 2.462654 -0.122278 5 6 0 0.493777 0.564756 -0.197763 6 6 0 0.882175 -0.466259 -0.966460 7 1 0 0.619780 0.561881 0.896602 8 1 0 1.343973 -1.371349 -0.544510 9 6 0 0.615137 0.942372 -3.013652 10 6 0 0.651261 -0.460679 -2.432943 11 1 0 1.672636 1.309197 -3.157261 12 1 0 0.135588 0.912651 -4.028121 13 1 0 1.438421 -1.061628 -2.961372 14 1 0 -0.338669 -0.966036 -2.628244 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100221 0.000000 3 C 1.343406 2.142794 0.000000 4 H 2.144044 2.517665 1.101599 0.000000 5 C 2.423507 3.442296 1.450165 2.188662 0.000000 6 C 2.815642 3.913029 2.423507 3.386631 1.343406 7 H 3.386631 4.316513 2.188662 2.474570 1.101599 8 H 3.913029 5.011128 3.442296 4.316513 2.142794 9 C 1.484561 2.208019 2.464213 3.483173 2.843686 10 C 2.499309 3.461383 2.843686 3.928725 2.464213 11 H 2.121735 2.708784 2.990573 3.959507 3.271472 12 H 2.154889 2.438456 3.342904 4.264964 3.862767 13 H 3.439847 4.337326 3.862767 4.960885 3.342904 14 H 2.928597 3.757634 3.271472 4.254504 2.990573 6 7 8 9 10 6 C 0.000000 7 H 2.144044 0.000000 8 H 1.100221 2.517665 0.000000 9 C 2.499309 3.928725 3.461383 0.000000 10 C 1.484561 3.483173 2.208019 1.518908 0.000000 11 H 2.928597 4.254504 3.757634 1.128490 2.168019 12 H 3.439847 4.960885 4.337326 1.122496 2.167152 13 H 2.154889 4.264964 2.438456 2.167152 1.122496 14 H 2.121735 3.959507 2.708784 2.168019 1.128490 11 12 13 14 11 H 0.000000 12 H 1.810569 0.000000 13 H 2.390406 2.594823 0.000000 14 H 3.082514 2.390406 1.810569 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040325 1.407243 0.106746 2 1 0 -0.013810 2.505526 0.070261 3 6 0 -0.040325 0.723960 1.260591 4 1 0 -0.168751 1.225723 2.232837 5 6 0 0.040325 -0.723960 1.260591 6 6 0 -0.040325 -1.407243 0.106746 7 1 0 0.168751 -1.225723 2.232837 8 1 0 0.013810 -2.505526 0.070261 9 6 0 0.268271 0.710494 -1.184185 10 6 0 -0.268271 -0.710494 -1.184185 11 1 0 1.380993 0.684347 -1.370342 12 1 0 -0.194684 1.282722 -2.031667 13 1 0 0.194684 -1.282722 -2.031667 14 1 0 -1.380993 -0.684347 -1.370342 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596634 5.0782010 2.7058661 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9848769430 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 -0.005752 Ang= -0.66 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.56D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283157345099E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000020720 0.001565922 -0.000638214 2 1 0.000446862 -0.000481380 0.000504934 3 6 -0.001300396 0.002209595 0.001292076 4 1 0.000457726 -0.000899045 -0.000989783 5 6 0.000489404 -0.000546887 0.002775643 6 6 0.000018738 -0.001561859 0.000648155 7 1 0.000020879 -0.000082197 -0.001410770 8 1 -0.000519246 0.000629782 -0.000141876 9 6 0.001700056 0.000042519 -0.001772070 10 6 -0.001008305 -0.001460757 -0.001697569 11 1 -0.001511845 -0.000061391 -0.000600897 12 1 -0.000268837 0.000199087 0.001052162 13 1 -0.000123402 0.000605086 0.000915202 14 1 0.001619085 -0.000158475 0.000063008 ------------------------------------------------------------------- Cartesian Forces: Max 0.002775643 RMS 0.001062078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610852 RMS 0.000561812 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.52D-04 DEPred=-8.73D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 1.4270D+00 1.2926D+00 Trust test= 1.09D+00 RLast= 4.31D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00800 0.00890 0.01313 0.01483 Eigenvalues --- 0.01582 0.01950 0.03638 0.03928 0.05399 Eigenvalues --- 0.05735 0.09154 0.09229 0.09388 0.12037 Eigenvalues --- 0.15729 0.15981 0.16000 0.16157 0.20663 Eigenvalues --- 0.20909 0.22000 0.27406 0.27847 0.28364 Eigenvalues --- 0.35515 0.36884 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37985 0.39576 0.50969 Eigenvalues --- 0.79925 RFO step: Lambda=-5.04558932D-04 EMin= 2.47155716D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613168 RMS(Int)= 0.00173816 Iteration 2 RMS(Cart)= 0.00193522 RMS(Int)= 0.00054898 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054898 ClnCor: largest displacement from symmetrization is 3.91D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R2 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R3 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R4 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R5 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R6 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R7 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R8 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R9 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R10 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R11 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R12 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R13 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R14 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 A1 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A2 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A3 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A4 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A5 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A6 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A7 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A8 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A9 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A10 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A11 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A12 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A13 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A14 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A15 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A16 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A17 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A18 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A19 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A20 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A21 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A22 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A23 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A24 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 D1 0.00399 0.00000 0.01175 -0.00238 0.00931 0.01329 D2 -3.13809 -0.00016 0.01552 -0.01412 0.00124 -3.13685 D3 3.09803 0.00012 0.00333 0.01201 0.01539 3.11342 D4 -0.04405 -0.00003 0.00711 0.00028 0.00733 -0.03672 D5 -2.69450 -0.00010 -0.04085 -0.03126 -0.07226 -2.76676 D6 1.48786 -0.00042 -0.04840 -0.04391 -0.09213 1.39573 D7 -0.55149 -0.00002 -0.03950 -0.03570 -0.07547 -0.62696 D8 0.49207 -0.00022 -0.03295 -0.04478 -0.07802 0.41405 D9 -1.60876 -0.00053 -0.04050 -0.05742 -0.09789 -1.70664 D10 2.63508 -0.00013 -0.03160 -0.04921 -0.08122 2.55385 D11 -0.20472 0.00016 0.00796 0.02403 0.03213 -0.17259 D12 2.93641 0.00002 0.01156 0.01284 0.02444 2.96085 D13 2.93641 0.00002 0.01156 0.01284 0.02444 2.96085 D14 -0.20564 -0.00013 0.01515 0.00165 0.01675 -0.18890 D15 -3.13809 -0.00016 0.01552 -0.01412 0.00124 -3.13685 D16 -0.04405 -0.00003 0.00711 0.00028 0.00733 -0.03672 D17 0.00399 0.00000 0.01175 -0.00238 0.00931 0.01329 D18 3.09803 0.00012 0.00333 0.01201 0.01539 3.11342 D19 0.49207 -0.00022 -0.03295 -0.04478 -0.07802 0.41405 D20 2.63508 -0.00013 -0.03160 -0.04921 -0.08122 2.55385 D21 -1.60876 -0.00053 -0.04050 -0.05742 -0.09789 -1.70664 D22 -2.69450 -0.00010 -0.04085 -0.03126 -0.07226 -2.76676 D23 -0.55149 -0.00002 -0.03950 -0.03570 -0.07547 -0.62696 D24 1.48786 -0.00042 -0.04840 -0.04391 -0.09213 1.39573 D25 -0.68375 0.00038 0.04357 0.06596 0.10955 -0.57419 D26 -2.84024 0.00045 0.04173 0.07467 0.11656 -2.72368 D27 1.40436 0.00028 0.05245 0.07284 0.12514 1.52950 D28 1.40436 0.00028 0.05245 0.07284 0.12514 1.52950 D29 -0.75214 0.00035 0.05061 0.08155 0.13215 -0.61999 D30 -2.79073 0.00017 0.06133 0.07972 0.14073 -2.65000 D31 -2.84024 0.00045 0.04173 0.07467 0.11656 -2.72368 D32 1.28645 0.00052 0.03990 0.08339 0.12357 1.41002 D33 -0.75214 0.00035 0.05061 0.08155 0.13215 -0.61999 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.183457 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889556D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.062160 1.922349 -2.120552 2 1 0 -0.480437 2.817809 -2.601011 3 6 0 -0.095387 1.749240 -0.789940 4 1 0 -0.552556 2.486901 -0.115706 5 6 0 0.471278 0.558183 -0.190110 6 6 0 0.856504 -0.472844 -0.958345 7 1 0 0.575934 0.543248 0.903766 8 1 0 1.285037 -1.389331 -0.529327 9 6 0 0.588255 0.938319 -3.021501 10 6 0 0.679513 -0.459435 -2.431965 11 1 0 1.624139 1.317050 -3.253801 12 1 0 0.038507 0.888604 -3.997704 13 1 0 1.522305 -1.010524 -2.925594 14 1 0 -0.262530 -1.030562 -2.670349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098930 0.000000 3 C 1.342237 2.137776 0.000000 4 H 2.139771 2.508276 1.098972 0.000000 5 C 2.423244 3.438622 1.448973 2.184886 0.000000 6 C 2.816313 3.913331 2.423244 3.384609 1.342237 7 H 3.384609 4.309642 2.184886 2.467914 1.098972 8 H 3.913331 5.010869 3.438622 4.309642 2.137776 9 C 1.484272 2.202589 2.470794 3.484710 2.859189 10 C 2.513951 3.480573 2.859189 3.945117 2.470794 11 H 2.119963 2.666018 3.035486 3.994271 3.360234 12 H 2.145335 2.437598 3.323909 4.239554 3.846329 13 H 3.429339 4.332720 3.846329 4.942925 3.323909 14 H 3.010333 3.855159 3.360234 4.356933 3.035486 6 7 8 9 10 6 C 0.000000 7 H 2.139771 0.000000 8 H 1.098930 2.508276 0.000000 9 C 2.513951 3.945117 3.480573 0.000000 10 C 1.484272 3.484710 2.202589 1.519735 0.000000 11 H 3.010333 4.356933 3.855159 1.127146 2.173392 12 H 3.429339 4.942925 4.332720 1.121457 2.163247 13 H 2.145335 4.239554 2.437598 2.163247 1.121457 14 H 2.119963 3.994271 2.666018 2.173392 1.127146 11 12 13 14 11 H 0.000000 12 H 1.803105 0.000000 13 H 2.352805 2.637757 0.000000 14 H 3.067771 2.352805 1.803105 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033900 1.407748 0.113063 2 1 0 -0.010623 2.505412 0.084808 3 6 0 -0.033900 0.723693 1.265917 4 1 0 -0.149479 1.224870 2.237103 5 6 0 0.033900 -0.723693 1.265917 6 6 0 -0.033900 -1.407748 0.113063 7 1 0 0.149479 -1.224870 2.237103 8 1 0 0.010623 -2.505412 0.084808 9 6 0 0.225342 0.725686 -1.191239 10 6 0 -0.225342 -0.725686 -1.191239 11 1 0 1.321121 0.779386 -1.449776 12 1 0 -0.322186 1.278920 -1.998587 13 1 0 0.322186 -1.278920 -1.998587 14 1 0 -1.321121 -0.779386 -1.449776 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561548 5.0598503 2.6819146 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8831910860 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000000 0.000000 -0.008874 Ang= -1.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.27D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.278685701973E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000376465 0.000069213 -0.001266537 2 1 -0.000092174 0.000479464 -0.000210964 3 6 -0.001179473 0.000742535 0.000781275 4 1 -0.000032497 0.000592258 0.000254010 5 6 0.000743354 0.000151602 0.001406181 6 6 0.000057459 -0.000958850 -0.000909911 7 1 -0.000133558 -0.000251809 0.000578879 8 1 0.000091051 -0.000477163 0.000216594 9 6 0.000740075 0.000168130 -0.000482561 10 6 -0.000554589 -0.000548417 -0.000447788 11 1 -0.000479078 -0.000330218 0.000249015 12 1 -0.000809918 -0.000035939 -0.000307568 13 1 0.000863041 -0.000072976 0.000041114 14 1 0.000409841 0.000472169 0.000098260 ------------------------------------------------------------------- Cartesian Forces: Max 0.001406181 RMS 0.000575865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867536 RMS 0.000461382 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -4.47D-04 DEPred=-3.89D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 2.1740D+00 1.4349D+00 Trust test= 1.15D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00161 0.00793 0.00924 0.01307 0.01507 Eigenvalues --- 0.01588 0.01948 0.03551 0.03806 0.05343 Eigenvalues --- 0.05625 0.09410 0.09496 0.09574 0.12179 Eigenvalues --- 0.15762 0.15986 0.16000 0.16148 0.21019 Eigenvalues --- 0.21181 0.22000 0.27877 0.28024 0.29011 Eigenvalues --- 0.35214 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37400 0.38722 0.39577 0.51055 Eigenvalues --- 0.79614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.81622248D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108617 RMS(Int)= 0.00090738 Iteration 2 RMS(Cart)= 0.00100645 RMS(Int)= 0.00039548 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039548 ClnCor: largest displacement from symmetrization is 3.64D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R2 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R3 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R4 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R5 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R6 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R7 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R8 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R9 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R10 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R11 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R12 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R13 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R14 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 A1 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A2 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A3 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A4 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A5 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A6 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A7 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A8 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A9 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A10 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A11 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A12 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A13 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A14 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A15 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A16 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A17 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A18 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A19 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A20 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A21 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A22 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A23 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A24 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 D1 0.01329 -0.00005 0.00450 -0.00756 -0.00310 0.01019 D2 -3.13685 0.00006 0.00060 0.01199 0.01246 -3.12438 D3 3.11342 -0.00002 0.00745 -0.01543 -0.00794 3.10548 D4 -0.03672 0.00010 0.00355 0.00412 0.00763 -0.02909 D5 -2.76676 -0.00016 -0.03497 -0.02659 -0.06166 -2.82842 D6 1.39573 0.00004 -0.04458 -0.02327 -0.06772 1.32800 D7 -0.62696 -0.00010 -0.03652 -0.02654 -0.06327 -0.69023 D8 0.41405 -0.00020 -0.03775 -0.01917 -0.05712 0.35693 D9 -1.70664 0.00001 -0.04737 -0.01585 -0.06318 -1.76983 D10 2.55385 -0.00013 -0.03930 -0.01912 -0.05872 2.49513 D11 -0.17259 0.00005 0.01555 0.00465 0.02029 -0.15230 D12 2.96085 0.00016 0.01183 0.02329 0.03515 2.99600 D13 2.96085 0.00016 0.01183 0.02329 0.03515 2.99600 D14 -0.18890 0.00026 0.00810 0.04193 0.05001 -0.13889 D15 -3.13685 0.00006 0.00060 0.01199 0.01246 -3.12438 D16 -0.03672 0.00010 0.00355 0.00412 0.00763 -0.02909 D17 0.01329 -0.00005 0.00450 -0.00756 -0.00310 0.01019 D18 3.11342 -0.00002 0.00745 -0.01543 -0.00794 3.10548 D19 0.41405 -0.00020 -0.03775 -0.01917 -0.05712 0.35693 D20 2.55385 -0.00013 -0.03930 -0.01912 -0.05872 2.49513 D21 -1.70664 0.00001 -0.04737 -0.01585 -0.06318 -1.76983 D22 -2.76676 -0.00016 -0.03497 -0.02659 -0.06166 -2.82842 D23 -0.62696 -0.00010 -0.03652 -0.02654 -0.06327 -0.69023 D24 1.39573 0.00004 -0.04458 -0.02327 -0.06772 1.32800 D25 -0.57419 0.00015 0.05301 0.02536 0.07838 -0.49581 D26 -2.72368 0.00021 0.05640 0.02652 0.08302 -2.64066 D27 1.52950 0.00006 0.06056 0.02434 0.08477 1.61427 D28 1.52950 0.00006 0.06056 0.02434 0.08477 1.61427 D29 -0.61999 0.00012 0.06395 0.02549 0.08941 -0.53058 D30 -2.65000 -0.00003 0.06810 0.02331 0.09115 -2.55884 D31 -2.72368 0.00021 0.05640 0.02652 0.08302 -2.64066 D32 1.41002 0.00027 0.05980 0.02767 0.08767 1.49768 D33 -0.61999 0.00012 0.06395 0.02549 0.08941 -0.53058 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.134796 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131241D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050651 1.929219 -2.116591 2 1 0 -0.442026 2.839491 -2.593673 3 6 0 -0.085147 1.757697 -0.784846 4 1 0 -0.513479 2.512369 -0.109808 5 6 0 0.458888 0.554135 -0.184416 6 6 0 0.843516 -0.476683 -0.954890 7 1 0 0.534044 0.523549 0.911983 8 1 0 1.243804 -1.405226 -0.522508 9 6 0 0.566660 0.933825 -3.026999 10 6 0 0.702109 -0.456993 -2.431488 11 1 0 1.584553 1.318779 -3.316483 12 1 0 -0.032824 0.867038 -3.974043 13 1 0 1.584032 -0.969267 -2.901084 14 1 0 -0.205074 -1.068926 -2.697295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099716 0.000000 3 C 1.343188 2.137638 0.000000 4 H 2.140432 2.506332 1.099397 0.000000 5 C 2.425651 3.440787 1.450879 2.187635 0.000000 6 C 2.817348 3.916023 2.425651 3.389695 1.343188 7 H 3.389695 4.313458 2.187635 2.469163 1.099397 8 H 3.916023 5.014914 3.440787 4.313458 2.137638 9 C 1.483484 2.199268 2.476059 3.488338 2.869853 10 C 2.521868 3.493158 2.869853 3.960424 2.476059 11 H 2.118081 2.634775 3.064267 4.013621 3.414915 12 H 2.139784 2.442015 3.311644 4.227346 3.834183 13 H 3.418895 4.325049 3.834183 4.930777 3.311644 14 H 3.057767 3.916964 3.414915 4.428981 3.064267 6 7 8 9 10 6 C 0.000000 7 H 2.140432 0.000000 8 H 1.099716 2.506332 0.000000 9 C 2.521868 3.960424 3.493158 0.000000 10 C 1.483484 3.488338 2.199268 1.518997 0.000000 11 H 3.057767 4.428981 3.916964 1.126098 2.171472 12 H 3.418895 4.930777 4.325049 1.122824 2.161633 13 H 2.139784 4.227346 2.442015 2.161633 1.122824 14 H 2.118081 4.013621 2.634775 2.171472 1.126098 11 12 13 14 11 H 0.000000 12 H 1.803431 0.000000 13 H 2.325449 2.671606 0.000000 14 H 3.047506 2.325449 1.803431 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029961 1.408355 0.115491 2 1 0 0.002551 2.507456 0.090938 3 6 0 -0.029961 0.724821 1.270197 4 1 0 -0.118534 1.228878 2.243210 5 6 0 0.029961 -0.724821 1.270197 6 6 0 -0.029961 -1.408355 0.115491 7 1 0 0.118534 -1.228878 2.243210 8 1 0 -0.002551 -2.507456 0.090938 9 6 0 0.194585 0.734149 -1.195642 10 6 0 -0.194585 -0.734149 -1.195642 11 1 0 1.273769 0.836263 -1.500652 12 1 0 -0.411347 1.270891 -1.973773 13 1 0 0.411347 -1.270891 -1.973773 14 1 0 -1.273769 -0.836263 -1.500652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1505647 5.0447742 2.6652351 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7840395514 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 -0.005237 Ang= -0.60 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277439220074E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000486813 0.000179703 0.000634615 2 1 -0.000361527 0.000069042 -0.000056824 3 6 0.001147220 -0.000372854 0.000031840 4 1 -0.000267821 -0.000005281 0.000034583 5 6 -0.001031812 0.000136243 -0.000610696 6 6 -0.000688696 0.000234199 0.000377975 7 1 0.000239465 0.000063417 0.000107641 8 1 0.000347162 -0.000039592 0.000128874 9 6 -0.000282827 0.000490270 -0.000667824 10 6 0.000418636 -0.000768707 -0.000013356 11 1 0.000078830 -0.000009371 0.000126548 12 1 -0.000302850 0.000009757 -0.000151354 13 1 0.000331591 -0.000068681 0.000007199 14 1 -0.000114184 0.000081854 0.000050778 ------------------------------------------------------------------- Cartesian Forces: Max 0.001147220 RMS 0.000392986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818361 RMS 0.000194969 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 5 6 DE= -1.25D-04 DEPred=-1.13D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.4133D+00 1.0352D+00 Trust test= 1.10D+00 RLast= 3.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00788 0.00983 0.01303 0.01515 Eigenvalues --- 0.01806 0.01946 0.03502 0.03774 0.05325 Eigenvalues --- 0.05512 0.09512 0.09589 0.09711 0.12266 Eigenvalues --- 0.15773 0.15984 0.16000 0.16140 0.21259 Eigenvalues --- 0.21374 0.22000 0.27902 0.28263 0.30457 Eigenvalues --- 0.35938 0.37187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37576 0.38444 0.39553 0.51108 Eigenvalues --- 0.80960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.59535360D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81585 0.47860 -0.29446 Iteration 1 RMS(Cart)= 0.01257649 RMS(Int)= 0.00028521 Iteration 2 RMS(Cart)= 0.00010043 RMS(Int)= 0.00027288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027288 ClnCor: largest displacement from symmetrization is 2.48D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R2 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R3 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R4 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R5 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R6 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R7 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R8 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R9 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R10 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R11 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R12 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R13 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R14 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 A1 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A2 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A3 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A4 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A5 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A6 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A7 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A8 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A9 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A10 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A11 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A12 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A13 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A14 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A15 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A16 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A17 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A18 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A19 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A20 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A21 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A22 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A23 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A24 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 D1 0.01019 -0.00002 0.00331 -0.00359 -0.00032 0.00987 D2 -3.12438 -0.00027 -0.00193 -0.00931 -0.01132 -3.13570 D3 3.10548 0.00012 0.00599 0.00262 0.00864 3.11412 D4 -0.02909 -0.00014 0.00075 -0.00310 -0.00237 -0.03146 D5 -2.82842 0.00001 -0.00992 -0.00125 -0.01125 -2.83968 D6 1.32800 0.00017 -0.01466 0.00348 -0.01109 1.31691 D7 -0.69023 0.00007 -0.01057 0.00019 -0.01053 -0.70076 D8 0.35693 -0.00012 -0.01245 -0.00711 -0.01971 0.33722 D9 -1.76983 0.00004 -0.01719 -0.00238 -0.01955 -1.78937 D10 2.49513 -0.00006 -0.01310 -0.00567 -0.01898 2.47614 D11 -0.15230 0.00021 0.00573 0.00864 0.01444 -0.13786 D12 2.99600 -0.00004 0.00072 0.00319 0.00393 2.99993 D13 2.99600 -0.00004 0.00072 0.00319 0.00393 2.99993 D14 -0.13889 -0.00029 -0.00428 -0.00227 -0.00658 -0.14547 D15 -3.12438 -0.00027 -0.00193 -0.00931 -0.01132 -3.13570 D16 -0.02909 -0.00014 0.00075 -0.00310 -0.00237 -0.03146 D17 0.01019 -0.00002 0.00331 -0.00359 -0.00032 0.00987 D18 3.10548 0.00012 0.00599 0.00262 0.00864 3.11412 D19 0.35693 -0.00012 -0.01245 -0.00711 -0.01971 0.33722 D20 2.49513 -0.00006 -0.01310 -0.00567 -0.01898 2.47614 D21 -1.76983 0.00004 -0.01719 -0.00238 -0.01955 -1.78937 D22 -2.82842 0.00001 -0.00992 -0.00125 -0.01125 -2.83968 D23 -0.69023 0.00007 -0.01057 0.00019 -0.01053 -0.70076 D24 1.32800 0.00017 -0.01466 0.00348 -0.01109 1.31691 D25 -0.49581 0.00030 0.01783 0.01194 0.02975 -0.46606 D26 -2.64066 0.00022 0.01903 0.01085 0.02994 -2.61072 D27 1.61427 0.00009 0.02124 0.00871 0.02986 1.64413 D28 1.61427 0.00009 0.02124 0.00871 0.02986 1.64413 D29 -0.53058 0.00002 0.02245 0.00762 0.03005 -0.50053 D30 -2.55884 -0.00012 0.02465 0.00549 0.02997 -2.52887 D31 -2.64066 0.00022 0.01903 0.01085 0.02994 -2.61072 D32 1.49768 0.00015 0.02024 0.00975 0.03013 1.52781 D33 -0.53058 0.00002 0.02245 0.00762 0.03005 -0.50053 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.042374 0.001800 NO RMS Displacement 0.012569 0.001200 NO Predicted change in Energy=-3.006704D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043210 1.932638 -2.114515 2 1 0 -0.433048 2.844584 -2.590453 3 6 0 -0.077443 1.761398 -0.783071 4 1 0 -0.503587 2.518004 -0.108515 5 6 0 0.450605 0.551621 -0.183288 6 6 0 0.835418 -0.478753 -0.953668 7 1 0 0.523615 0.519015 0.913381 8 1 0 1.233665 -1.407940 -0.519908 9 6 0 0.560392 0.932662 -3.029025 10 6 0 0.708790 -0.456678 -2.431536 11 1 0 1.572860 1.317535 -3.336355 12 1 0 -0.055247 0.861744 -3.965926 13 1 0 1.603011 -0.956912 -2.891927 14 1 0 -0.187418 -1.079909 -2.707335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100062 0.000000 3 C 1.342847 2.136908 0.000000 4 H 2.139775 2.504325 1.099580 0.000000 5 C 2.425015 3.439908 1.449875 2.186947 0.000000 6 C 2.816800 3.915692 2.425015 3.389362 1.342847 7 H 3.389362 4.312810 2.186947 2.468881 1.099580 8 H 3.915692 5.014883 3.439908 4.312810 2.136908 9 C 1.483447 2.198799 2.477488 3.489232 2.873233 10 C 2.524844 3.496768 2.873233 3.964218 2.477488 11 H 2.117293 2.629053 3.072422 4.021406 3.433353 12 H 2.138851 2.442605 3.307633 4.221827 3.828892 13 H 3.415247 4.322939 3.828892 4.925463 3.307633 14 H 3.073706 3.933909 3.433353 4.449585 3.072422 6 7 8 9 10 6 C 0.000000 7 H 2.139775 0.000000 8 H 1.100062 2.504325 0.000000 9 C 2.524844 3.964218 3.496768 0.000000 10 C 1.483447 3.489232 2.198799 1.519632 0.000000 11 H 3.073706 4.449585 3.933909 1.125909 2.170978 12 H 3.415247 4.925463 4.322939 1.123310 2.162485 13 H 2.138851 4.221827 2.442605 2.162485 1.123310 14 H 2.117293 4.021406 2.629053 2.170978 1.125909 11 12 13 14 11 H 0.000000 12 H 1.804118 0.000000 13 H 2.317657 2.685294 0.000000 14 H 3.040063 2.317657 1.804118 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027094 1.408139 0.116788 2 1 0 -0.006892 2.507432 0.093620 3 6 0 -0.027094 0.724431 1.271276 4 1 0 -0.116902 1.228893 2.244174 5 6 0 0.027094 -0.724431 1.271276 6 6 0 -0.027094 -1.408139 0.116788 7 1 0 0.116902 -1.228893 2.244174 8 1 0 0.006892 -2.507432 0.093620 9 6 0 0.182483 0.737577 -1.197297 10 6 0 -0.182483 -0.737577 -1.197297 11 1 0 1.255213 0.857284 -1.517597 12 1 0 -0.443861 1.267158 -1.964800 13 1 0 0.443861 -1.267158 -1.964800 14 1 0 -1.255213 -0.857284 -1.517597 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1511521 5.0403122 2.6607660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7623858630 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002889 Ang= -0.33 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=5.48D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277180188817E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000011282 0.000077568 0.000046270 2 1 0.000012798 0.000081938 -0.000011222 3 6 -0.000190949 -0.000279739 0.000047207 4 1 0.000057779 0.000103961 0.000044694 5 6 0.000200553 0.000260048 -0.000095380 6 6 -0.000015225 -0.000023223 0.000086682 7 1 -0.000082780 -0.000052703 0.000080708 8 1 -0.000019313 -0.000068580 0.000043902 9 6 -0.000124866 0.000351831 -0.000368177 10 6 0.000190772 -0.000486952 0.000037610 11 1 0.000143162 0.000044752 -0.000015391 12 1 -0.000097202 0.000018670 0.000051554 13 1 0.000071244 0.000034550 0.000078646 14 1 -0.000134690 -0.000062122 -0.000027102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486952 RMS 0.000147761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553103 RMS 0.000084410 Search for a local minimum. Step number 7 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 5 6 7 DE= -2.59D-05 DEPred=-3.01D-05 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.4133D+00 3.2609D-01 Trust test= 8.62D-01 RLast= 1.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00787 0.01011 0.01302 0.01507 Eigenvalues --- 0.01945 0.02288 0.03490 0.03987 0.05322 Eigenvalues --- 0.05525 0.09538 0.09635 0.09743 0.12289 Eigenvalues --- 0.15786 0.15989 0.16000 0.16132 0.21340 Eigenvalues --- 0.21438 0.22000 0.27912 0.28366 0.30011 Eigenvalues --- 0.35727 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37486 0.38872 0.39564 0.51128 Eigenvalues --- 0.81177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.33049067D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912386 RMS(Int)= 0.00012357 Iteration 2 RMS(Cart)= 0.00004933 RMS(Int)= 0.00011693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011693 ClnCor: largest displacement from symmetrization is 5.47D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R2 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R3 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R4 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R5 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R6 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R7 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R8 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R9 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R10 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R11 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R12 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R13 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R14 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 A1 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A2 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A3 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A4 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A5 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A6 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A7 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A8 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A9 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A10 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A11 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A12 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A13 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A14 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A15 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A16 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A17 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A18 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A19 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A20 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A21 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A22 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A23 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A24 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 D1 0.00987 -0.00003 0.00008 -0.00184 -0.00178 0.00810 D2 -3.13570 0.00004 0.00149 0.00068 0.00213 -3.13357 D3 3.11412 -0.00005 -0.00008 -0.00161 -0.00168 3.11244 D4 -0.03146 0.00003 0.00133 0.00091 0.00223 -0.02923 D5 -2.83968 -0.00004 -0.01195 -0.00136 -0.01334 -2.85301 D6 1.31691 0.00000 -0.01376 -0.00045 -0.01418 1.30274 D7 -0.70076 -0.00003 -0.01231 -0.00114 -0.01350 -0.71426 D8 0.33722 -0.00003 -0.01180 -0.00157 -0.01343 0.32380 D9 -1.78937 0.00001 -0.01362 -0.00066 -0.01427 -1.80364 D10 2.47614 -0.00002 -0.01216 -0.00135 -0.01360 2.46255 D11 -0.13786 -0.00006 0.00455 -0.00068 0.00389 -0.13396 D12 2.99993 0.00001 0.00590 0.00172 0.00763 3.00756 D13 2.99993 0.00001 0.00590 0.00172 0.00763 3.00756 D14 -0.14547 0.00009 0.00725 0.00413 0.01137 -0.13411 D15 -3.13570 0.00004 0.00149 0.00068 0.00213 -3.13357 D16 -0.03146 0.00003 0.00133 0.00091 0.00223 -0.02923 D17 0.00987 -0.00003 0.00008 -0.00184 -0.00178 0.00810 D18 3.11412 -0.00005 -0.00008 -0.00161 -0.00168 3.11244 D19 0.33722 -0.00003 -0.01180 -0.00157 -0.01343 0.32380 D20 2.47614 -0.00002 -0.01216 -0.00135 -0.01360 2.46255 D21 -1.78937 0.00001 -0.01362 -0.00066 -0.01427 -1.80364 D22 -2.83968 -0.00004 -0.01195 -0.00136 -0.01334 -2.85301 D23 -0.70076 -0.00003 -0.01231 -0.00114 -0.01350 -0.71426 D24 1.31691 0.00000 -0.01376 -0.00045 -0.01418 1.30274 D25 -0.46606 0.00003 0.01636 0.00185 0.01821 -0.44785 D26 -2.61072 0.00005 0.01733 0.00188 0.01924 -2.59148 D27 1.64413 -0.00001 0.01801 0.00111 0.01908 1.66320 D28 1.64413 -0.00001 0.01801 0.00111 0.01908 1.66320 D29 -0.50053 0.00002 0.01898 0.00114 0.02010 -0.48043 D30 -2.52887 -0.00004 0.01965 0.00037 0.01994 -2.50893 D31 -2.61072 0.00005 0.01733 0.00188 0.01924 -2.59148 D32 1.52781 0.00008 0.01830 0.00190 0.02027 1.54808 D33 -0.50053 0.00002 0.01898 0.00114 0.02010 -0.48043 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.029609 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080211D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040379 1.934304 -2.113565 2 1 0 -0.424842 2.849404 -2.588218 3 6 0 -0.074879 1.762643 -0.782265 4 1 0 -0.494336 2.522728 -0.107283 5 6 0 0.447775 0.550920 -0.182762 6 6 0 0.832234 -0.479697 -0.952851 7 1 0 0.513928 0.515185 0.914334 8 1 0 1.224611 -1.411020 -0.517886 9 6 0 0.555601 0.931999 -3.030612 10 6 0 0.713880 -0.456627 -2.431446 11 1 0 1.563833 1.318176 -3.350451 12 1 0 -0.070916 0.857656 -3.960199 13 1 0 1.616308 -0.947961 -2.885755 14 1 0 -0.174414 -1.088702 -2.713182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100235 0.000000 3 C 1.342764 2.136584 0.000000 4 H 2.139506 2.503316 1.099670 0.000000 5 C 2.424880 3.439580 1.449429 2.186617 0.000000 6 C 2.817110 3.916323 2.424880 3.389591 1.342764 7 H 3.389591 4.312510 2.186617 2.467899 1.099670 8 H 3.916323 5.015794 3.439580 4.312510 2.136584 9 C 1.483503 2.198505 2.478415 3.489791 2.875256 10 C 2.527154 3.500159 2.875256 3.967124 2.478415 11 H 2.117308 2.623068 3.078718 4.025561 3.445071 12 H 2.137794 2.444311 3.304283 4.218615 3.825200 13 H 3.412966 4.321436 3.825200 4.921423 3.304283 14 H 3.084813 3.948039 3.445071 4.464917 3.078718 6 7 8 9 10 6 C 0.000000 7 H 2.139506 0.000000 8 H 1.100235 2.503316 0.000000 9 C 2.527154 3.967124 3.500159 0.000000 10 C 1.483503 3.489791 2.198505 1.520637 0.000000 11 H 3.084813 4.464917 3.948039 1.126038 2.171846 12 H 3.412966 4.921423 4.321436 1.123469 2.163408 13 H 2.137794 4.218615 2.444311 2.163408 1.123469 14 H 2.117308 4.025561 2.623068 2.171846 1.126038 11 12 13 14 11 H 0.000000 12 H 1.804515 0.000000 13 H 2.313887 2.694700 0.000000 14 H 3.036557 2.313887 1.804515 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026314 1.408309 0.117558 2 1 0 -0.004640 2.507893 0.095758 3 6 0 -0.026314 0.724236 1.271808 4 1 0 -0.110063 1.229031 2.245174 5 6 0 0.026314 -0.724236 1.271808 6 6 0 -0.026314 -1.408309 0.117558 7 1 0 0.110063 -1.229031 2.245174 8 1 0 0.004640 -2.507893 0.095758 9 6 0 0.175615 0.739759 -1.198319 10 6 0 -0.175615 -0.739759 -1.198319 11 1 0 1.244145 0.870214 -1.528751 12 1 0 -0.463380 1.265161 -1.958465 13 1 0 0.463380 -1.265161 -1.958465 14 1 0 -1.244145 -0.870214 -1.528751 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491589 5.0376771 2.6575096 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7408749523 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001204 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=4.96D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277123541037E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000047628 -0.000002246 -0.000107134 2 1 -0.000007513 -0.000013119 -0.000012209 3 6 0.000056806 0.000105180 0.000003571 4 1 -0.000043903 0.000028605 0.000021485 5 6 -0.000068449 -0.000081310 0.000054827 6 6 -0.000008790 -0.000077382 -0.000087670 7 1 0.000030048 -0.000000201 0.000048003 8 1 0.000012824 0.000002230 -0.000014429 9 6 -0.000126190 -0.000066270 -0.000012620 10 6 0.000130998 0.000056414 -0.000011492 11 1 0.000027329 -0.000033188 0.000020750 12 1 0.000010920 -0.000028156 0.000082954 13 1 -0.000033807 0.000075078 0.000031839 14 1 -0.000027902 0.000034363 -0.000017874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130998 RMS 0.000054417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148885 RMS 0.000038762 Search for a local minimum. Step number 8 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 5 6 7 8 DE= -5.66D-06 DEPred=-6.08D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 2.4133D+00 2.3222D-01 Trust test= 9.32D-01 RLast= 7.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00787 0.01012 0.01301 0.01532 Eigenvalues --- 0.01944 0.02409 0.03482 0.04019 0.05319 Eigenvalues --- 0.05546 0.09555 0.09742 0.09764 0.12302 Eigenvalues --- 0.15837 0.15990 0.16000 0.16141 0.21391 Eigenvalues --- 0.21464 0.22000 0.27917 0.28363 0.32348 Eigenvalues --- 0.35985 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38332 0.39453 0.40952 0.51141 Eigenvalues --- 0.80460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.54799350D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334695 RMS(Int)= 0.00004877 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004844 ClnCor: largest displacement from symmetrization is 1.42D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R2 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R3 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R4 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R5 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R6 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R7 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R8 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R9 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R10 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R11 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R12 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R13 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R14 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 A1 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A2 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A3 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A4 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A5 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A6 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A7 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A8 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A9 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A10 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A11 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A12 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A13 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A14 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A15 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A16 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A17 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A18 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A19 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A20 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A21 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A22 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A23 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A24 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 D1 0.00810 0.00001 0.00011 0.00008 0.00019 0.00829 D2 -3.13357 -0.00002 -0.00071 0.00000 -0.00073 -3.13430 D3 3.11244 0.00002 0.00078 -0.00002 0.00076 3.11320 D4 -0.02923 -0.00001 -0.00004 -0.00011 -0.00016 -0.02938 D5 -2.85301 -0.00001 -0.00398 -0.00036 -0.00435 -2.85736 D6 1.30274 0.00003 -0.00440 -0.00012 -0.00451 1.29823 D7 -0.71426 -0.00001 -0.00401 -0.00045 -0.00448 -0.71874 D8 0.32380 -0.00002 -0.00461 -0.00026 -0.00489 0.31891 D9 -1.80364 0.00001 -0.00503 -0.00003 -0.00505 -1.80869 D10 2.46255 -0.00003 -0.00464 -0.00035 -0.00502 2.45752 D11 -0.13396 0.00004 0.00266 0.00031 0.00297 -0.13099 D12 3.00756 0.00001 0.00187 0.00022 0.00209 3.00965 D13 3.00756 0.00001 0.00187 0.00022 0.00209 3.00965 D14 -0.13411 -0.00002 0.00108 0.00014 0.00121 -0.13289 D15 -3.13357 -0.00002 -0.00071 0.00000 -0.00073 -3.13430 D16 -0.02923 -0.00001 -0.00004 -0.00011 -0.00016 -0.02938 D17 0.00810 0.00001 0.00011 0.00008 0.00019 0.00829 D18 3.11244 0.00002 0.00078 -0.00002 0.00076 3.11320 D19 0.32380 -0.00002 -0.00461 -0.00026 -0.00489 0.31891 D20 2.46255 -0.00003 -0.00464 -0.00035 -0.00502 2.45752 D21 -1.80364 0.00001 -0.00503 -0.00003 -0.00505 -1.80869 D22 -2.85301 -0.00001 -0.00398 -0.00036 -0.00435 -2.85736 D23 -0.71426 -0.00001 -0.00401 -0.00045 -0.00448 -0.71874 D24 1.30274 0.00003 -0.00440 -0.00012 -0.00451 1.29823 D25 -0.44785 0.00002 0.00668 0.00039 0.00707 -0.44078 D26 -2.59148 0.00001 0.00691 0.00036 0.00729 -2.58419 D27 1.66320 0.00001 0.00712 0.00035 0.00745 1.67066 D28 1.66320 0.00001 0.00712 0.00035 0.00745 1.67066 D29 -0.48043 0.00001 0.00735 0.00032 0.00767 -0.47276 D30 -2.50893 0.00001 0.00757 0.00031 0.00784 -2.50109 D31 -2.59148 0.00001 0.00691 0.00036 0.00729 -2.58419 D32 1.54808 0.00000 0.00714 0.00033 0.00750 1.55558 D33 -0.48043 0.00001 0.00735 0.00032 0.00767 -0.47276 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.010869 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039026 1.934955 -2.113247 2 1 0 -0.421867 2.850831 -2.587807 3 6 0 -0.073456 1.763514 -0.781877 4 1 0 -0.491412 2.524538 -0.106912 5 6 0 0.446200 0.550362 -0.182387 6 6 0 0.830778 -0.480135 -0.952648 7 1 0 0.510830 0.513732 0.914838 8 1 0 1.221503 -1.412175 -0.517632 9 6 0 0.553827 0.931581 -3.030895 10 6 0 0.715687 -0.456276 -2.431329 11 1 0 1.560541 1.317820 -3.355457 12 1 0 -0.076667 0.855659 -3.957638 13 1 0 1.621104 -0.944005 -2.883524 14 1 0 -0.169638 -1.091391 -2.715626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100274 0.000000 3 C 1.342805 2.136594 0.000000 4 H 2.139543 2.503227 1.099738 0.000000 5 C 2.425029 3.439730 1.449541 2.186821 0.000000 6 C 2.817129 3.916402 2.425029 3.389915 1.342805 7 H 3.389915 4.312827 2.186821 2.468158 1.099738 8 H 3.916402 5.015925 3.439730 4.312827 2.136594 9 C 1.483345 2.198142 2.478645 3.489945 2.875919 10 C 2.527599 3.500781 2.875919 3.968030 2.478645 11 H 2.117205 2.620944 3.080893 4.027372 3.449510 12 H 2.137305 2.444649 3.302979 4.217258 3.823495 13 H 3.411418 4.319949 3.823495 4.919664 3.302979 14 H 3.088477 3.952350 3.449510 4.470332 3.080893 6 7 8 9 10 6 C 0.000000 7 H 2.139543 0.000000 8 H 1.100274 2.503227 0.000000 9 C 2.527599 3.968030 3.500781 0.000000 10 C 1.483345 3.489945 2.198142 1.520469 0.000000 11 H 3.088477 4.470332 3.952350 1.126053 2.171453 12 H 3.411418 4.919664 4.319949 1.123450 2.163012 13 H 2.137305 4.217258 2.444649 2.163012 1.123450 14 H 2.117205 4.027372 2.620944 2.171453 1.126053 11 12 13 14 11 H 0.000000 12 H 1.804624 0.000000 13 H 2.311329 2.697210 0.000000 14 H 3.034337 2.311329 1.804624 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025732 1.408329 0.117705 2 1 0 -0.005057 2.507958 0.095984 3 6 0 -0.025732 0.724314 1.272087 4 1 0 -0.108489 1.229301 2.245515 5 6 0 0.025732 -0.724314 1.272087 6 6 0 -0.025732 -1.408329 0.117705 7 1 0 0.108489 -1.229301 2.245515 8 1 0 0.005057 -2.507958 0.095984 9 6 0 0.172706 0.740357 -1.198549 10 6 0 -0.172706 -0.740357 -1.198549 11 1 0 1.239500 0.874894 -1.532983 12 1 0 -0.471249 1.263590 -1.955972 13 1 0 0.471249 -1.263590 -1.955972 14 1 0 -1.239500 -0.874894 -1.532983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491138 5.0370385 2.6565388 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7368076794 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000584 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.55D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277114658010E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000009174 0.000040128 0.000032401 2 1 0.000002644 -0.000007820 0.000005731 3 6 0.000001619 -0.000021699 -0.000007925 4 1 0.000001654 -0.000003915 -0.000000593 5 6 0.000004037 0.000010104 -0.000020442 6 6 -0.000024695 -0.000008307 0.000045446 7 1 -0.000000820 0.000002206 -0.000003588 8 1 -0.000003307 0.000009180 -0.000002405 9 6 -0.000065231 0.000000702 -0.000061776 10 6 0.000081250 -0.000033545 -0.000018573 11 1 0.000014351 -0.000001552 0.000001426 12 1 0.000009717 0.000000995 0.000022743 13 1 -0.000016725 0.000013374 0.000012411 14 1 -0.000013667 0.000000150 -0.000004856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000081250 RMS 0.000024196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030538 RMS 0.000009653 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -8.88D-07 DEPred=-9.77D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 2.82D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00786 0.01010 0.01301 0.01532 Eigenvalues --- 0.01944 0.02520 0.03479 0.03958 0.05319 Eigenvalues --- 0.05619 0.09562 0.09732 0.09824 0.12309 Eigenvalues --- 0.15857 0.15990 0.16000 0.16157 0.21409 Eigenvalues --- 0.21427 0.22000 0.27919 0.28541 0.33407 Eigenvalues --- 0.35683 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38551 0.39504 0.44255 0.51145 Eigenvalues --- 0.81049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.74680135D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15538 -0.03908 -0.08440 -0.02730 -0.00461 Iteration 1 RMS(Cart)= 0.00224186 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 ClnCor: largest displacement from symmetrization is 1.64D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R2 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R3 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R4 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R5 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R6 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R7 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R8 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R9 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R10 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R11 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R12 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R13 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R14 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 A1 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A2 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A3 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A4 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A5 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A6 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A7 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A8 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A9 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A10 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A11 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A12 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A13 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A14 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A15 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A16 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A17 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A18 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A19 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A20 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A21 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A22 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A23 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A24 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 D1 0.00829 0.00000 -0.00020 0.00004 -0.00016 0.00813 D2 -3.13430 0.00000 -0.00017 0.00013 -0.00004 -3.13433 D3 3.11320 0.00000 0.00016 0.00014 0.00030 3.11350 D4 -0.02938 0.00000 0.00019 0.00023 0.00043 -0.02896 D5 -2.85736 -0.00001 -0.00287 -0.00026 -0.00313 -2.86049 D6 1.29823 0.00001 -0.00302 -0.00012 -0.00314 1.29509 D7 -0.71874 0.00000 -0.00289 -0.00008 -0.00298 -0.72173 D8 0.31891 -0.00001 -0.00321 -0.00035 -0.00357 0.31534 D9 -1.80869 0.00000 -0.00336 -0.00022 -0.00358 -1.81227 D10 2.45752 0.00000 -0.00324 -0.00018 -0.00342 2.45410 D11 -0.13099 0.00000 0.00147 -0.00015 0.00132 -0.12967 D12 3.00965 0.00000 0.00150 -0.00006 0.00144 3.01109 D13 3.00965 0.00000 0.00150 -0.00006 0.00144 3.01109 D14 -0.13289 0.00000 0.00153 0.00003 0.00156 -0.13133 D15 -3.13430 0.00000 -0.00017 0.00013 -0.00004 -3.13433 D16 -0.02938 0.00000 0.00019 0.00023 0.00043 -0.02896 D17 0.00829 0.00000 -0.00020 0.00004 -0.00016 0.00813 D18 3.11320 0.00000 0.00016 0.00014 0.00030 3.11350 D19 0.31891 -0.00001 -0.00321 -0.00035 -0.00357 0.31534 D20 2.45752 0.00000 -0.00324 -0.00018 -0.00342 2.45410 D21 -1.80869 0.00000 -0.00336 -0.00022 -0.00358 -1.81227 D22 -2.85736 -0.00001 -0.00287 -0.00026 -0.00313 -2.86049 D23 -0.71874 0.00000 -0.00289 -0.00008 -0.00298 -0.72173 D24 1.29823 0.00001 -0.00302 -0.00012 -0.00314 1.29509 D25 -0.44078 0.00002 0.00453 0.00038 0.00491 -0.43587 D26 -2.58419 0.00001 0.00471 0.00017 0.00488 -2.57931 D27 1.67066 0.00001 0.00472 0.00028 0.00500 1.67566 D28 1.67066 0.00001 0.00472 0.00028 0.00500 1.67566 D29 -0.47276 0.00000 0.00490 0.00007 0.00497 -0.46778 D30 -2.50109 0.00000 0.00491 0.00018 0.00509 -2.49600 D31 -2.58419 0.00001 0.00471 0.00017 0.00488 -2.57931 D32 1.55558 0.00000 0.00489 -0.00004 0.00485 1.56043 D33 -0.47276 0.00000 0.00490 0.00007 0.00497 -0.46778 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007218 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813926D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038149 1.935425 -2.112984 2 1 0 -0.419831 2.851917 -2.587307 3 6 0 -0.072651 1.763929 -0.781649 4 1 0 -0.489364 2.525588 -0.106621 5 6 0 0.445317 0.550107 -0.182223 6 6 0 0.829808 -0.480415 -0.952446 7 1 0 0.508678 0.512893 0.915064 8 1 0 1.219288 -1.412897 -0.517240 9 6 0 0.552594 0.931334 -3.031211 10 6 0 0.716977 -0.456146 -2.431296 11 1 0 1.558251 1.317727 -3.358894 12 1 0 -0.080487 0.854492 -3.956101 13 1 0 1.624321 -0.941604 -2.882043 14 1 0 -0.166350 -1.093343 -2.717191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100283 0.000000 3 C 1.342778 2.136505 0.000000 4 H 2.139481 2.503024 1.099744 0.000000 5 C 2.425011 3.439657 1.449471 2.186748 0.000000 6 C 2.817175 3.916478 2.425011 3.389939 1.342778 7 H 3.389939 4.312744 2.186748 2.467968 1.099744 8 H 3.916478 5.016027 3.439657 4.312744 2.136505 9 C 1.483346 2.198021 2.478845 3.490064 2.876382 10 C 2.528072 3.501421 2.876382 3.968640 2.478845 11 H 2.117152 2.619521 3.082389 4.028515 3.452405 12 H 2.137122 2.445089 3.302163 4.216425 3.822470 13 H 3.410653 4.319286 3.822470 4.918541 3.302163 14 H 3.091105 3.955527 3.452405 4.473932 3.082389 6 7 8 9 10 6 C 0.000000 7 H 2.139481 0.000000 8 H 1.100283 2.503024 0.000000 9 C 2.528072 3.968640 3.501421 0.000000 10 C 1.483346 3.490064 2.198021 1.520533 0.000000 11 H 3.091105 4.473932 3.955527 1.126064 2.171360 12 H 3.410653 4.918541 4.319286 1.123440 2.163042 13 H 2.137122 4.216425 2.445089 2.163042 1.123440 14 H 2.117152 4.028515 2.619521 2.171360 1.126064 11 12 13 14 11 H 0.000000 12 H 1.804634 0.000000 13 H 2.310050 2.699247 0.000000 14 H 3.033032 2.310050 1.804634 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025470 1.408357 0.117889 2 1 0 -0.004988 2.508008 0.096402 3 6 0 -0.025470 0.724288 1.272231 4 1 0 -0.107287 1.229311 2.245727 5 6 0 0.025470 -0.724288 1.272231 6 6 0 -0.025470 -1.408357 0.117889 7 1 0 0.107287 -1.229311 2.245727 8 1 0 0.004988 -2.508008 0.096402 9 6 0 0.170798 0.740833 -1.198776 10 6 0 -0.170798 -0.740833 -1.198776 11 1 0 1.236442 0.878085 -1.535802 12 1 0 -0.476304 1.262782 -1.954385 13 1 0 0.476304 -1.262782 -1.954385 14 1 0 -1.236442 -0.878085 -1.535802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332234778 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= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\opt_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000358 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=1.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112874278E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000005393 0.000003837 -0.000003523 2 1 0.000004007 -0.000003921 0.000000470 3 6 0.000003320 0.000008308 -0.000007633 4 1 -0.000000376 -0.000002713 0.000000210 5 6 -0.000001701 -0.000011627 -0.000000485 6 6 0.000005684 -0.000004432 0.000002066 7 1 0.000000649 0.000002155 -0.000001575 8 1 -0.000003369 0.000002612 -0.000003671 9 6 -0.000014744 0.000003308 -0.000000202 10 6 0.000013392 -0.000000537 0.000006979 11 1 0.000005703 0.000005135 -0.000005276 12 1 0.000005561 0.000003337 0.000008503 13 1 -0.000008454 0.000002596 0.000006011 14 1 -0.000004277 -0.000008058 -0.000001873 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014744 RMS 0.000005620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010362 RMS 0.000003534 Search for a local minimum. Step number 10 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 5 6 7 8 9 10 DE= -1.78D-07 DEPred=-1.81D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.90D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00786 0.01014 0.01301 0.01540 Eigenvalues --- 0.01944 0.02538 0.03476 0.03984 0.05318 Eigenvalues --- 0.05648 0.09566 0.09800 0.09910 0.12313 Eigenvalues --- 0.15863 0.15990 0.16000 0.16148 0.21349 Eigenvalues --- 0.21422 0.22000 0.27921 0.28742 0.33522 Eigenvalues --- 0.35139 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38026 0.39475 0.44982 0.51148 Eigenvalues --- 0.79803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.76546231D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95331 0.11034 -0.03992 -0.02152 -0.00221 Iteration 1 RMS(Cart)= 0.00038714 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 1.31D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R2 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R3 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R4 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R5 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R6 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R7 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R8 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R9 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R10 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R11 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R12 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R13 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R14 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 A1 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A2 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A3 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A4 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A5 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A6 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A7 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A8 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A9 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A10 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A11 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A12 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A13 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A14 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A15 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A16 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A17 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A18 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A19 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A20 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A21 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A22 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A23 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A24 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 D1 0.00813 0.00000 -0.00002 0.00010 0.00008 0.00820 D2 -3.13433 0.00000 -0.00002 0.00003 0.00001 -3.13433 D3 3.11350 0.00000 0.00001 0.00003 0.00005 3.11355 D4 -0.02896 0.00000 0.00002 -0.00004 -0.00002 -0.02898 D5 -2.86049 0.00000 -0.00047 -0.00010 -0.00057 -2.86106 D6 1.29509 0.00000 -0.00050 -0.00013 -0.00064 1.29445 D7 -0.72173 0.00000 -0.00049 -0.00006 -0.00055 -0.72228 D8 0.31534 0.00000 -0.00051 -0.00004 -0.00054 0.31479 D9 -1.81227 0.00000 -0.00054 -0.00007 -0.00061 -1.81288 D10 2.45410 0.00000 -0.00052 0.00000 -0.00053 2.45357 D11 -0.12967 0.00000 0.00025 0.00008 0.00033 -0.12934 D12 3.01109 0.00000 0.00026 0.00001 0.00027 3.01136 D13 3.01109 0.00000 0.00026 0.00001 0.00027 3.01136 D14 -0.13133 0.00000 0.00026 -0.00006 0.00020 -0.13113 D15 -3.13433 0.00000 -0.00002 0.00003 0.00001 -3.13433 D16 -0.02896 0.00000 0.00002 -0.00004 -0.00002 -0.02898 D17 0.00813 0.00000 -0.00002 0.00010 0.00008 0.00820 D18 3.11350 0.00000 0.00001 0.00003 0.00005 3.11355 D19 0.31534 0.00000 -0.00051 -0.00004 -0.00054 0.31479 D20 2.45410 0.00000 -0.00052 0.00000 -0.00053 2.45357 D21 -1.81227 0.00000 -0.00054 -0.00007 -0.00061 -1.81288 D22 -2.86049 0.00000 -0.00047 -0.00010 -0.00057 -2.86106 D23 -0.72173 0.00000 -0.00049 -0.00006 -0.00055 -0.72228 D24 1.29509 0.00000 -0.00050 -0.00013 -0.00064 1.29445 D25 -0.43587 0.00000 0.00072 0.00007 0.00079 -0.43508 D26 -2.57931 0.00000 0.00076 0.00005 0.00081 -2.57850 D27 1.67566 0.00000 0.00076 0.00008 0.00084 1.67650 D28 1.67566 0.00000 0.00076 0.00008 0.00084 1.67650 D29 -0.46778 0.00000 0.00080 0.00006 0.00086 -0.46693 D30 -2.49600 0.00000 0.00080 0.00009 0.00089 -2.49511 D31 -2.57931 0.00000 0.00076 0.00005 0.00081 -2.57850 D32 1.56043 0.00000 0.00080 0.00003 0.00083 1.56126 D33 -0.46778 0.00000 0.00080 0.00006 0.00086 -0.46693 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001222 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.451880D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1003 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,9) 1.4833 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0997 -DE/DX = 0.0 ! ! R5 R(3,5) 1.4495 -DE/DX = 0.0 ! ! R6 R(5,6) 1.3428 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0997 -DE/DX = 0.0 ! ! R8 R(6,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(6,10) 1.4833 -DE/DX = 0.0 ! ! R10 R(9,10) 1.5205 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1261 -DE/DX = 0.0 ! ! R12 R(9,12) 1.1234 -DE/DX = 0.0 ! ! R13 R(10,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(10,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.6608 -DE/DX = 0.0 ! ! A2 A(2,1,9) 115.7937 -DE/DX = 0.0 ! ! A3 A(3,1,9) 122.5156 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.9957 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.5171 -DE/DX = 0.0 ! ! A6 A(4,3,5) 117.4872 -DE/DX = 0.0 ! ! A7 A(3,5,6) 120.5171 -DE/DX = 0.0 ! ! A8 A(3,5,7) 117.4872 -DE/DX = 0.0 ! ! A9 A(6,5,7) 121.9957 -DE/DX = 0.0 ! ! A10 A(5,6,8) 121.6608 -DE/DX = 0.0 ! ! A11 A(5,6,10) 122.5156 -DE/DX = 0.0 ! ! A12 A(8,6,10) 115.7937 -DE/DX = 0.0 ! ! A13 A(1,9,10) 114.6138 -DE/DX = 0.0 ! ! A14 A(1,9,11) 107.6697 -DE/DX = 0.0 ! ! A15 A(1,9,12) 109.3598 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.3521 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.8639 -DE/DX = 0.0 ! ! A18 A(11,9,12) 106.6883 -DE/DX = 0.0 ! ! A19 A(6,10,9) 114.6138 -DE/DX = 0.0 ! ! A20 A(6,10,13) 109.3598 -DE/DX = 0.0 ! ! A21 A(6,10,14) 107.6697 -DE/DX = 0.0 ! ! A22 A(9,10,13) 108.8639 -DE/DX = 0.0 ! ! A23 A(9,10,14) 109.3521 -DE/DX = 0.0 ! ! A24 A(13,10,14) 106.6883 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.4656 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -179.5841 -DE/DX = 0.0 ! ! D3 D(9,1,3,4) 178.3906 -DE/DX = 0.0 ! ! D4 D(9,1,3,5) -1.6591 -DE/DX = 0.0 ! ! D5 D(2,1,9,10) -163.8941 -DE/DX = 0.0 ! ! D6 D(2,1,9,11) 74.2032 -DE/DX = 0.0 ! ! D7 D(2,1,9,12) -41.3519 -DE/DX = 0.0 ! ! D8 D(3,1,9,10) 18.0674 -DE/DX = 0.0 ! ! D9 D(3,1,9,11) -103.8353 -DE/DX = 0.0 ! ! D10 D(3,1,9,12) 140.6097 -DE/DX = 0.0 ! ! D11 D(1,3,5,6) -7.4298 -DE/DX = 0.0 ! ! D12 D(1,3,5,7) 172.5227 -DE/DX = 0.0 ! ! D13 D(4,3,5,6) 172.5227 -DE/DX = 0.0 ! ! D14 D(4,3,5,7) -7.5248 -DE/DX = 0.0 ! ! D15 D(3,5,6,8) -179.5841 -DE/DX = 0.0 ! ! D16 D(3,5,6,10) -1.6591 -DE/DX = 0.0 ! ! D17 D(7,5,6,8) 0.4656 -DE/DX = 0.0 ! ! D18 D(7,5,6,10) 178.3906 -DE/DX = 0.0 ! ! D19 D(5,6,10,9) 18.0674 -DE/DX = 0.0 ! ! D20 D(5,6,10,13) 140.6097 -DE/DX = 0.0 ! ! D21 D(5,6,10,14) -103.8353 -DE/DX = 0.0 ! ! D22 D(8,6,10,9) -163.8941 -DE/DX = 0.0 ! ! D23 D(8,6,10,13) -41.3519 -DE/DX = 0.0 ! ! D24 D(8,6,10,14) 74.2032 -DE/DX = 0.0 ! ! D25 D(1,9,10,6) -24.9734 -DE/DX = 0.0 ! ! D26 D(1,9,10,13) -147.7835 -DE/DX = 0.0 ! ! D27 D(1,9,10,14) 96.0081 -DE/DX = 0.0 ! ! D28 D(11,9,10,6) 96.0081 -DE/DX = 0.0 ! ! D29 D(11,9,10,13) -26.8021 -DE/DX = 0.0 ! ! D30 D(11,9,10,14) -143.0105 -DE/DX = 0.0 ! ! D31 D(12,9,10,6) -147.7835 -DE/DX = 0.0 ! ! D32 D(12,9,10,13) 89.4063 -DE/DX = 0.0 ! ! D33 D(12,9,10,14) -26.8021 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038149 1.935425 -2.112984 2 1 0 -0.419831 2.851917 -2.587307 3 6 0 -0.072651 1.763929 -0.781649 4 1 0 -0.489364 2.525588 -0.106621 5 6 0 0.445317 0.550107 -0.182223 6 6 0 0.829808 -0.480415 -0.952446 7 1 0 0.508678 0.512893 0.915064 8 1 0 1.219288 -1.412897 -0.517240 9 6 0 0.552594 0.931334 -3.031211 10 6 0 0.716977 -0.456146 -2.431296 11 1 0 1.558251 1.317727 -3.358894 12 1 0 -0.080487 0.854492 -3.956101 13 1 0 1.624321 -0.941604 -2.882043 14 1 0 -0.166350 -1.093343 -2.717191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100283 0.000000 3 C 1.342778 2.136505 0.000000 4 H 2.139481 2.503024 1.099744 0.000000 5 C 2.425011 3.439657 1.449471 2.186748 0.000000 6 C 2.817175 3.916478 2.425011 3.389939 1.342778 7 H 3.389939 4.312744 2.186748 2.467968 1.099744 8 H 3.916478 5.016027 3.439657 4.312744 2.136505 9 C 1.483346 2.198021 2.478845 3.490064 2.876382 10 C 2.528072 3.501421 2.876382 3.968640 2.478845 11 H 2.117152 2.619521 3.082389 4.028515 3.452405 12 H 2.137122 2.445089 3.302163 4.216425 3.822470 13 H 3.410653 4.319286 3.822470 4.918541 3.302163 14 H 3.091105 3.955527 3.452405 4.473932 3.082389 6 7 8 9 10 6 C 0.000000 7 H 2.139481 0.000000 8 H 1.100283 2.503024 0.000000 9 C 2.528072 3.968640 3.501421 0.000000 10 C 1.483346 3.490064 2.198021 1.520533 0.000000 11 H 3.091105 4.473932 3.955527 1.126064 2.171360 12 H 3.410653 4.918541 4.319286 1.123440 2.163042 13 H 2.137122 4.216425 2.445089 2.163042 1.123440 14 H 2.117152 4.028515 2.619521 2.171360 1.126064 11 12 13 14 11 H 0.000000 12 H 1.804634 0.000000 13 H 2.310050 2.699247 0.000000 14 H 3.033032 2.310050 1.804634 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025470 1.408357 0.117889 2 1 0 -0.004988 2.508008 0.096402 3 6 0 -0.025470 0.724288 1.272231 4 1 0 -0.107287 1.229311 2.245727 5 6 0 0.025470 -0.724288 1.272231 6 6 0 -0.025470 -1.408357 0.117889 7 1 0 0.107287 -1.229311 2.245727 8 1 0 0.004988 -2.508008 0.096402 9 6 0 0.170798 0.740833 -1.198776 10 6 0 -0.170798 -0.740833 -1.198776 11 1 0 1.236442 0.878085 -1.535802 12 1 0 -0.476304 1.262782 -1.954385 13 1 0 0.476304 -1.262782 -1.954385 14 1 0 -1.236442 -0.878085 -1.535802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15736 -1.15728 -0.87771 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61860 -0.56621 -0.54907 -0.51334 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16059 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154915 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877234 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140047 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872727 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140047 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154915 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 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 H 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 H 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 0.872727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877234 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129151 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.129151 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912179 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.913747 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 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 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 C 0.000000 0.000000 10 C 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.913747 0.000000 14 H 0.000000 0.912179 Mulliken charges: 1 1 C -0.154915 2 H 0.122766 3 C -0.140047 4 H 0.127273 5 C -0.140047 6 C -0.154915 7 H 0.127273 8 H 0.122766 9 C -0.129151 10 C -0.129151 11 H 0.087821 12 H 0.086253 13 H 0.086253 14 H 0.087821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032150 3 C -0.012773 5 C -0.012773 6 C -0.032150 9 C 0.044923 10 C 0.044923 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332234778D+02 E-N=-2.214851797395D+02 KE=-2.018625443022D+01 Symmetry A KE=-1.162023761403D+01 Symmetry B KE=-8.566016816199D+00 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RAM1|ZDO|C6H8|JL8913|07-Mar-2016|0 ||# opt am1 geom=connectivity integral=grid=ultrafine||Optimisation of cyclohexa-1,3-diene AM1||0,1|C,-0.0381493402,1.9354245415,-2.11298350 02|H,-0.4198306304,2.8519171594,-2.5873067244|C,-0.072650851,1.7639285 786,-0.7816491521|H,-0.4893635736,2.5255877183,-0.1066207509|C,0.44531 67196,0.5501069987,-0.1822229418|C,0.8298082131,-0.4804146388,-0.95244 6164|H,0.5086783816,0.5128934466,0.9150636807|H,1.2192884104,-1.412896 6917,-0.5172401851|C,0.552593776,0.9313344131,-3.0312108955|C,0.716976 5692,-0.4561457024,-2.4312957181|H,1.5582505169,1.3177272399,-3.358893 662|H,-0.0804867227,0.8544919917,-3.9561009397|H,1.6243213952,-0.94160 40745,-2.8820426593|H,-0.1663495581,-1.0933425685,-2.7171908026||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0277113|RMSD=3.353e-009|RMSF=5.620e -006|Dipole=0.0307968,-0.06314,-0.1544684|PG=C02 [X(C6H8)]||@ YOU KNOW YOU'VE SPOKEN TOO LONG WHEN THE AUDIENCE STOPS LOOKING AT THEIR WATCHES AND STARTS SHAKING THEM. Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 07 18:29:57 2016.