Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3660. 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 13-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_cyclohexadiene_AM1 .chk Default route: MaxDisk=10GB -------------------------------- # opt freq am1 geom=connectivity -------------------------------- 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=1/1,2,3; 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=1,135=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; ---------------------- opt_cyclohexadiene_AM1 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.00103 -8.63141 -1.65049 C -0.67185 -8.28061 -2.34842 C 0.15626 -7.35829 -1.79968 C -0.1904 -6.75803 -0.42643 C -1.712 -6.55228 -0.29485 C -2.4641 -7.8473 -0.64634 H -0.39773 -8.77287 -3.25806 H -2.56314 -9.48545 -1.966 H 0.14867 -7.43722 0.32764 H 0.2941 -5.8121 -0.30244 H -1.9311 -6.25758 0.71017 H -2.03291 -5.78816 -0.97164 H -3.356 -8.1147 -0.11918 H 1.05308 -7.0679 -2.30593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5417 estimate D2E/DX2 ! ! R2 R(1,6) 1.3556 estimate D2E/DX2 ! ! R3 R(1,8) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3556 estimate D2E/DX2 ! ! R5 R(2,7) 1.07 estimate D2E/DX2 ! ! R6 R(3,4) 1.5383 estimate D2E/DX2 ! ! R7 R(3,14) 1.07 estimate D2E/DX2 ! ! R8 R(4,5) 1.5411 estimate D2E/DX2 ! ! R9 R(4,9) 1.07 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(5,6) 1.5383 estimate D2E/DX2 ! ! R12 R(5,11) 1.07 estimate D2E/DX2 ! ! R13 R(5,12) 1.07 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.8834 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0688 estimate D2E/DX2 ! ! A3 A(6,1,8) 120.0436 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.8834 estimate D2E/DX2 ! ! A5 A(1,2,7) 120.0688 estimate D2E/DX2 ! ! A6 A(3,2,7) 120.0436 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.2886 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.3409 estimate D2E/DX2 ! ! A9 A(4,3,14) 120.3553 estimate D2E/DX2 ! ! A10 A(3,4,5) 110.5385 estimate D2E/DX2 ! ! A11 A(3,4,9) 108.0614 estimate D2E/DX2 ! ! A12 A(3,4,10) 110.2656 estimate D2E/DX2 ! ! A13 A(5,4,9) 109.722 estimate D2E/DX2 ! ! A14 A(5,4,10) 108.6117 estimate D2E/DX2 ! ! A15 A(9,4,10) 109.6334 estimate D2E/DX2 ! ! A16 A(4,5,6) 110.5385 estimate D2E/DX2 ! ! A17 A(4,5,11) 108.6117 estimate D2E/DX2 ! ! A18 A(4,5,12) 109.722 estimate D2E/DX2 ! ! A19 A(6,5,11) 110.2656 estimate D2E/DX2 ! ! A20 A(6,5,12) 108.0614 estimate D2E/DX2 ! ! A21 A(11,5,12) 109.6334 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.2886 estimate D2E/DX2 ! ! A23 A(1,6,13) 120.3409 estimate D2E/DX2 ! ! A24 A(5,6,13) 120.3553 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 12.8327 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -167.9138 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -167.9138 estimate D2E/DX2 ! ! D4 D(8,1,2,7) 11.3396 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 4.9542 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -176.4621 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -174.2995 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 4.2843 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 4.9542 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -176.4621 estimate D2E/DX2 ! ! D11 D(7,2,3,4) -174.2995 estimate D2E/DX2 ! ! D12 D(7,2,3,14) 4.2843 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -37.3331 estimate D2E/DX2 ! ! D14 D(2,3,4,9) 82.7473 estimate D2E/DX2 ! ! D15 D(2,3,4,10) -157.4415 estimate D2E/DX2 ! ! D16 D(14,3,4,5) 144.0834 estimate D2E/DX2 ! ! D17 D(14,3,4,9) -95.8362 estimate D2E/DX2 ! ! D18 D(14,3,4,10) 23.975 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 51.5413 estimate D2E/DX2 ! ! D20 D(3,4,5,11) 172.6366 estimate D2E/DX2 ! ! D21 D(3,4,5,12) -67.5379 estimate D2E/DX2 ! ! D22 D(9,4,5,6) -67.5379 estimate D2E/DX2 ! ! D23 D(9,4,5,11) 53.5574 estimate D2E/DX2 ! ! D24 D(9,4,5,12) 173.3829 estimate D2E/DX2 ! ! D25 D(10,4,5,6) 172.6366 estimate D2E/DX2 ! ! D26 D(10,4,5,11) -66.2681 estimate D2E/DX2 ! ! D27 D(10,4,5,12) 53.5574 estimate D2E/DX2 ! ! D28 D(4,5,6,1) -37.3331 estimate D2E/DX2 ! ! D29 D(4,5,6,13) 144.0834 estimate D2E/DX2 ! ! D30 D(11,5,6,1) -157.4415 estimate D2E/DX2 ! ! D31 D(11,5,6,13) 23.975 estimate D2E/DX2 ! ! D32 D(12,5,6,1) 82.7473 estimate D2E/DX2 ! ! D33 D(12,5,6,13) -95.8362 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 -2.001028 -8.631411 -1.650488 2 6 0 -0.671847 -8.280611 -2.348424 3 6 0 0.156265 -7.358287 -1.799676 4 6 0 -0.190399 -6.758033 -0.426434 5 6 0 -1.712002 -6.552282 -0.294845 6 6 0 -2.464101 -7.847300 -0.646342 7 1 0 -0.397734 -8.772867 -3.258065 8 1 0 -2.563139 -9.485450 -1.966003 9 1 0 0.148674 -7.437220 0.327645 10 1 0 0.294097 -5.812100 -0.302443 11 1 0 -1.931104 -6.257583 0.710166 12 1 0 -2.032907 -5.788165 -0.971636 13 1 0 -3.356005 -8.114705 -0.119178 14 1 0 1.053085 -7.067902 -2.305928 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541719 0.000000 3 C 2.509386 1.355572 0.000000 4 C 2.878581 2.498816 1.538270 0.000000 5 C 2.498816 2.878581 2.530727 1.541079 0.000000 6 C 1.355572 2.509386 2.904416 2.530727 1.538270 7 H 2.274833 1.070000 2.105908 3.481476 3.929245 8 H 1.070000 2.274833 3.456536 3.929245 3.481476 9 H 3.155997 2.923338 2.128798 1.070000 2.152377 10 H 3.877285 3.348527 2.156710 1.070000 2.138308 11 H 3.348527 3.877285 3.444991 2.138308 1.070000 12 H 2.923338 3.155997 2.818405 2.152377 1.070000 13 H 2.108994 3.493103 3.966394 3.457748 2.274812 14 H 3.493103 2.108994 1.070000 2.274812 3.457748 6 7 8 9 10 6 C 0.000000 7 H 3.456536 0.000000 8 H 2.105908 2.620339 0.000000 9 H 2.818405 3.865207 4.099999 0.000000 10 H 3.444991 4.240338 4.942138 1.749050 0.000000 11 H 2.156710 4.942138 4.240338 2.421434 2.485025 12 H 2.128798 4.099999 3.865207 3.027674 2.421434 13 H 1.070000 4.363159 2.432764 3.597417 4.319585 14 H 3.966394 2.432764 4.363159 2.808925 2.483355 11 12 13 14 11 H 0.000000 12 H 1.749050 0.000000 13 H 2.483355 2.808925 0.000000 14 H 4.319585 3.597417 5.031674 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 0.147156 0.756683 1.268134 2 6 0 -0.147156 -0.756683 1.268134 3 6 0 -0.147156 -1.444733 0.100159 4 6 0 0.260148 -0.725296 -1.197064 5 6 0 -0.260148 0.725296 -1.197064 6 6 0 0.147156 1.444733 0.100159 7 1 0 -0.339301 -1.265472 2.189608 8 1 0 0.339301 1.265472 2.189608 9 1 0 1.328568 -0.725679 -1.255195 10 1 0 -0.146287 -1.233871 -2.046218 11 1 0 0.146287 1.233871 -2.046218 12 1 0 -1.328568 0.725679 -1.255195 13 1 0 0.405672 2.482915 0.084431 14 1 0 -0.405672 -2.482915 0.084431 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005127 4.9030841 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 131.3698808160 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) = 0.510118597995E-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 4.140273 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140273 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.166491 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124327 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.124327 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872104 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872104 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.908560 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.916084 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.916084 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.908560 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.872161 0.000000 14 H 0.000000 0.872161 Mulliken charges: 1 1 C -0.140273 2 C -0.140273 3 C -0.166491 4 C -0.124327 5 C -0.124327 6 C -0.166491 7 H 0.127896 8 H 0.127896 9 H 0.091440 10 H 0.083916 11 H 0.083916 12 H 0.091440 13 H 0.127839 14 H 0.127839 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012377 2 C -0.012377 3 C -0.038652 4 C 0.051029 5 C 0.051029 6 C -0.038652 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3040 Tot= 0.3040 N-N= 1.313698808160D+02 E-N=-2.207552434319D+02 KE=-2.017325225296D+01 Symmetry A KE=-1.155693166188D+01 Symmetry B KE=-8.616320591083D+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 0.054971300 0.041950510 -0.005424023 2 6 -0.043835518 0.010105541 0.052796160 3 6 -0.044330795 -0.011971776 0.029643050 4 6 -0.029313853 -0.015093857 -0.060267190 5 6 0.011914235 -0.066243529 -0.013751599 6 6 0.045591282 0.017864127 -0.024280882 7 1 -0.003231904 -0.011063348 -0.015727639 8 1 -0.002719609 -0.016757981 -0.009590375 9 1 0.011976813 -0.022956746 0.024971871 10 1 0.016918284 0.030392436 0.002937408 11 1 -0.008542650 0.008760845 0.032692928 12 1 -0.011444780 0.025443823 -0.022708577 13 1 -0.015310999 0.002040256 0.011210318 14 1 0.017358195 0.007529700 -0.002501451 ------------------------------------------------------------------- Cartesian Forces: Max 0.066243529 RMS 0.027407587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068541666 RMS 0.014721114 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=-4.31474585D-02 EMin= 4.85562908D-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)= 0.04082087 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 3.95D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R2 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R3 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R4 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R5 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R6 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R7 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R8 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R9 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R10 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R11 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R12 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R13 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R14 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 A1 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A2 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A3 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A4 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A5 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A6 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A7 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A8 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A9 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A10 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A11 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A12 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A13 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A14 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A15 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A16 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A17 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A18 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A19 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A20 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A21 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A22 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A23 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A24 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 D1 0.22397 0.00270 0.00000 0.01604 0.01598 0.23996 D2 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D3 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D4 0.19791 0.00136 0.00000 0.01370 0.01367 0.21158 D5 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D6 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D7 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D8 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D9 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D10 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D11 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D12 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D13 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D14 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D15 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D16 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D17 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D18 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D19 0.89957 -0.00353 0.00000 -0.02053 -0.02061 0.87896 D20 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D21 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D22 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D23 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D24 3.02610 0.00154 0.00000 0.00489 0.00493 3.03103 D25 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D26 -1.15660 -0.00178 0.00000 -0.01429 -0.01439 -1.17099 D27 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D28 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D29 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D30 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D31 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D32 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D33 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.138517 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313707D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.953509 -8.605937 -1.654185 2 6 0 -0.711998 -8.271639 -2.313379 3 6 0 0.111244 -7.364529 -1.771271 4 6 0 -0.203221 -6.771733 -0.442544 5 6 0 -1.706281 -6.571778 -0.308945 6 6 0 -2.416802 -7.830410 -0.665058 7 1 0 -0.471034 -8.786368 -3.242494 8 1 0 -2.493267 -9.487970 -1.996154 9 1 0 0.152933 -7.477168 0.335637 10 1 0 0.309227 -5.796644 -0.324205 11 1 0 -1.946487 -6.274225 0.730849 12 1 0 -2.044418 -5.782118 -1.010479 13 1 0 -3.326521 -8.082266 -0.121383 14 1 0 1.031989 -7.061130 -2.268040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444867 0.000000 3 C 2.412054 1.339573 0.000000 4 C 2.809962 2.451244 1.488560 0.000000 5 C 2.451244 2.809962 2.463788 1.522176 0.000000 6 C 1.339573 2.412054 2.798530 2.463788 1.488560 7 H 2.180140 1.089157 2.127244 3.459797 3.877622 8 H 1.089157 2.180140 3.367944 3.877622 3.459797 9 H 3.109760 2.897685 2.110328 1.109076 2.166078 10 H 3.844600 3.335464 2.142770 1.107884 2.159477 11 H 3.335464 3.844600 3.418131 2.159477 1.107884 12 H 2.897685 3.109760 2.780235 2.166078 1.109076 13 H 2.123412 3.417081 3.880142 3.402299 2.223045 14 H 3.417081 2.123412 1.089313 2.223045 3.402299 6 7 8 9 10 6 C 0.000000 7 H 3.367944 0.000000 8 H 2.127244 2.476900 0.000000 9 H 2.780235 3.860875 4.059919 0.000000 10 H 3.418131 4.250137 4.926994 1.812176 0.000000 11 H 2.142770 4.926994 4.250137 2.451699 2.535639 12 H 2.110328 4.059919 3.860875 3.084408 2.451699 13 H 1.089313 4.288461 2.486983 3.561125 4.299287 14 H 3.880142 2.486983 4.288461 2.779381 2.428951 11 12 13 14 11 H 0.000000 12 H 1.812176 0.000000 13 H 2.428951 2.779381 0.000000 14 H 4.299287 3.561125 4.964621 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 0.720882 1.246408 2 6 0 -0.047328 -0.720882 1.246408 3 6 0 0.047328 -1.398464 0.094723 4 6 0 0.347161 -0.677299 -1.172492 5 6 0 -0.347161 0.677299 -1.172492 6 6 0 -0.047328 1.398464 0.094723 7 1 0 -0.182160 -1.224980 2.202424 8 1 0 0.182160 1.224980 2.202424 9 1 0 1.445784 -0.536753 -1.230140 10 1 0 0.000835 -1.267819 -2.043556 11 1 0 -0.000835 1.267819 -2.043556 12 1 0 -1.445784 0.536753 -1.230140 13 1 0 0.064171 2.481481 0.059443 14 1 0 -0.064171 -2.481481 0.059443 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120184 5.1381497 2.7768501 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 132.6018569197 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997804 0.000000 0.000000 -0.066239 Ang= -7.60 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) = 0.315725907707E-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 -0.001757477 -0.002333540 -0.001464225 2 6 0.000834636 -0.001980428 -0.002461580 3 6 0.002326895 0.000996178 0.002803982 4 6 -0.006054156 0.004908234 -0.012647568 5 6 0.004251290 -0.013336030 0.004978091 6 6 -0.001403221 0.003321692 0.001125373 7 1 0.000384357 -0.002840706 -0.007306411 8 1 -0.002532217 -0.007199822 -0.001830688 9 1 0.004119867 -0.003673311 0.008247072 10 1 0.004550685 0.006400777 0.002556706 11 1 -0.002335829 0.003952933 0.006865395 12 1 -0.003043818 0.008703483 -0.003669506 13 1 -0.006153532 0.001313682 0.003174637 14 1 0.006812518 0.001766857 -0.000371279 ------------------------------------------------------------------- Cartesian Forces: Max 0.013336030 RMS 0.004993419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011530182 RMS 0.003798468 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 --- 0.59620 RFO step: Lambda=-4.64710089D-03 EMin= 4.83274915D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604801 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 8.52D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R2 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R3 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R4 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R5 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R6 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R7 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R8 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R9 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R10 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R11 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R12 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R13 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R14 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 A1 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A2 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A3 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A4 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A5 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A6 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A7 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A8 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A9 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A10 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A11 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A12 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A13 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A14 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A15 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A16 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A17 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A18 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A19 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A20 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A21 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A22 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A23 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A24 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 D1 0.23996 -0.00088 0.00019 -0.01859 -0.01850 0.22146 D2 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D3 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D4 0.21158 0.00058 0.00016 0.02590 0.02590 0.23748 D5 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D6 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D7 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D8 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D9 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D10 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D11 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D12 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D13 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D14 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D15 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D16 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D17 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D18 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D19 0.87896 -0.00160 -0.00025 -0.10286 -0.10365 0.77531 D20 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D21 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D22 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D23 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D24 3.03103 -0.00205 0.00006 -0.11190 -0.11142 2.91961 D25 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D26 -1.17099 0.00205 -0.00017 -0.03133 -0.03161 -1.20260 D27 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D28 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D29 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D30 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D31 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D32 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D33 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.139385 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.967818 -8.612115 -1.675062 2 6 0 -0.704135 -8.295598 -2.319928 3 6 0 0.127223 -7.384583 -1.772951 4 6 0 -0.199204 -6.745201 -0.465400 5 6 0 -1.708793 -6.591275 -0.279686 6 6 0 -2.436928 -7.829744 -0.681020 7 1 0 -0.467781 -8.818901 -3.260490 8 1 0 -2.507527 -9.506896 -2.024987 9 1 0 0.205153 -7.410864 0.348454 10 1 0 0.298356 -5.742557 -0.372755 11 1 0 -1.933886 -6.320222 0.786760 12 1 0 -2.076286 -5.753285 -0.936720 13 1 0 -3.375481 -8.052906 -0.151689 14 1 0 1.078965 -7.099767 -2.246177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.453592 0.000000 3 C 2.430147 1.349181 0.000000 4 C 2.841944 2.469406 1.491662 0.000000 5 C 2.469406 2.841944 2.496024 1.528739 0.000000 6 C 1.349181 2.430147 2.822296 2.496024 1.491662 7 H 2.192363 1.101983 2.150366 3.490688 3.922707 8 H 1.101983 2.192363 3.392586 3.922707 3.490688 9 H 3.203033 2.954627 2.122999 1.126486 2.174736 10 H 3.881483 3.363702 2.164737 1.123140 2.181200 11 H 3.363702 3.881483 3.454440 2.181200 1.123140 12 H 2.954627 3.203033 2.866333 2.174736 1.126486 13 H 2.148231 3.449095 3.917153 3.449238 2.220495 14 H 3.449095 2.148231 1.100398 2.220495 3.449238 6 7 8 9 10 6 C 0.000000 7 H 3.392586 0.000000 8 H 2.150366 2.482009 0.000000 9 H 2.866333 3.931906 4.169557 0.000000 10 H 3.454440 4.288342 4.977258 1.819911 0.000000 11 H 2.164737 4.977258 4.288342 2.440716 2.580906 12 H 2.122999 4.169557 3.931906 3.099065 2.440716 13 H 1.100398 4.325057 2.525208 3.671961 4.345534 14 H 3.917153 2.525208 4.325057 2.755438 2.441532 11 12 13 14 11 H 0.000000 12 H 1.819911 0.000000 13 H 2.441532 2.755438 0.000000 14 H 4.345534 3.671961 5.013725 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 0.725472 1.260426 2 6 0 -0.043850 -0.725472 1.260426 3 6 0 0.043850 -1.410466 0.101383 4 6 0 0.306181 -0.700367 -1.183917 5 6 0 -0.306181 0.700367 -1.183917 6 6 0 -0.043850 1.410466 0.101383 7 1 0 -0.190133 -1.226353 2.231037 8 1 0 0.190133 1.226353 2.231037 9 1 0 1.423072 -0.613119 -1.301866 10 1 0 -0.089962 -1.287313 -2.055702 11 1 0 0.089962 1.287313 -2.055702 12 1 0 -1.423072 0.613119 -1.301866 13 1 0 0.045003 2.506459 0.059184 14 1 0 -0.045003 -2.506459 0.059184 --------------------------------------------------------------------- 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 131.8681053296 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\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) = 0.292678689639E-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 -0.001024217 0.002438683 0.004434769 2 6 0.002452395 0.004237572 0.001640767 3 6 -0.004473082 -0.002683205 -0.000183790 4 6 -0.004836025 -0.000370306 -0.003056885 5 6 0.003880152 -0.004098079 -0.001009442 6 6 0.003603813 -0.001380335 -0.003514120 7 1 -0.000280669 0.001264954 0.001699811 8 1 0.000908939 0.001671998 0.000972879 9 1 0.000503119 0.002076196 -0.000046853 10 1 -0.001418929 -0.002220139 -0.000613303 11 1 0.000715312 -0.001069036 -0.002379917 12 1 -0.000014256 0.000209075 0.002126499 13 1 0.000826230 0.001204222 -0.001597179 14 1 -0.000842783 -0.001281600 0.001526763 ------------------------------------------------------------------- Cartesian Forces: Max 0.004836025 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 0.007524738 RMS 0.001854700 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=-1.45086171D-03 EMin= 3.87942581D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891832 RMS(Int)= 0.00137865 Iteration 2 RMS(Cart)= 0.00157779 RMS(Int)= 0.00030740 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00030740 ClnCor: largest displacement from symmetrization is 1.55D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R2 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R3 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R4 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R5 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R6 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R7 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R8 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R9 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R10 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R11 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R12 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R13 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R14 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 A1 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A2 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A3 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A4 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A5 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A6 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A7 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A8 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A9 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A10 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A11 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A12 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A13 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A14 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A15 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A16 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A17 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A18 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A19 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A20 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A21 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A22 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A23 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A24 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 D1 0.22146 0.00015 -0.00010 -0.01659 -0.01673 0.20472 D2 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D3 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D4 0.23748 -0.00013 0.00014 -0.03201 -0.03184 0.20564 D5 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D6 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D7 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D8 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D9 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D10 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D11 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D12 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D13 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D14 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D15 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D16 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D17 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D18 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D19 0.77531 -0.00028 -0.00058 -0.09086 -0.09156 0.68375 D20 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D21 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D22 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D23 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D24 2.91961 -0.00104 -0.00062 -0.12848 -0.12888 2.79073 D25 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D26 -1.20260 -0.00011 -0.00018 -0.08348 -0.08385 -1.28645 D27 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D28 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D29 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D30 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D31 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D32 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D33 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.162136 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732864D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.972778 -8.606394 -1.686085 2 6 0 -0.700401 -8.307052 -2.314122 3 6 0 0.128322 -7.401411 -1.768438 4 6 0 -0.205791 -6.727518 -0.488532 5 6 0 -1.703297 -6.614056 -0.261194 6 6 0 -2.440878 -7.826241 -0.697660 7 1 0 -0.452007 -8.847095 -3.241578 8 1 0 -2.525039 -9.486823 -2.051289 9 1 0 0.249380 -7.331958 0.348702 10 1 0 0.255299 -5.704992 -0.445720 11 1 0 -1.899515 -6.398392 0.822774 12 1 0 -2.100287 -5.737636 -0.850921 13 1 0 -3.403150 -8.021991 -0.201472 14 1 0 1.101997 -7.152357 -2.216117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450165 0.000000 3 C 2.423507 1.343406 0.000000 4 C 2.843686 2.464213 1.484562 0.000000 5 C 2.464213 2.843686 2.499309 1.518908 0.000000 6 C 1.343406 2.423507 2.815642 2.499309 1.484562 7 H 2.188662 1.101599 2.144044 3.483173 3.928725 8 H 1.101599 2.188662 3.386631 3.928725 3.483173 9 H 3.271472 2.990573 2.121735 1.128490 2.168019 10 H 3.862767 3.342904 2.154889 1.122496 2.167152 11 H 3.342904 3.862767 3.439847 2.167152 1.122496 12 H 2.990573 3.271472 2.928597 2.168019 1.128490 13 H 2.142794 3.442296 3.913029 3.461383 2.208019 14 H 3.442296 2.142794 1.100221 2.208019 3.461383 6 7 8 9 10 6 C 0.000000 7 H 3.386631 0.000000 8 H 2.144044 2.474570 0.000000 9 H 2.928597 3.959507 4.254504 0.000000 10 H 3.439847 4.264964 4.960885 1.810569 0.000000 11 H 2.154889 4.960885 4.264964 2.390406 2.594823 12 H 2.121735 4.254504 3.959507 3.082514 2.390406 13 H 1.100221 4.316513 2.517665 3.757634 4.337326 14 H 3.913029 2.517665 4.316513 2.708784 2.438456 11 12 13 14 11 H 0.000000 12 H 1.810569 0.000000 13 H 2.438456 2.708784 0.000000 14 H 4.337326 3.757634 5.011128 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 0.723960 1.260591 2 6 0 -0.040325 -0.723960 1.260591 3 6 0 0.040325 -1.407243 0.106746 4 6 0 0.268271 -0.710494 -1.184185 5 6 0 -0.268271 0.710494 -1.184185 6 6 0 -0.040325 1.407243 0.106746 7 1 0 -0.168751 -1.225723 2.232837 8 1 0 0.168751 1.225723 2.232837 9 1 0 1.380994 -0.684347 -1.370342 10 1 0 -0.194683 -1.282722 -2.031667 11 1 0 0.194683 1.282722 -2.031667 12 1 0 -1.380994 0.684347 -1.370342 13 1 0 0.013810 2.505526 0.070261 14 1 0 -0.013810 -2.505526 0.070261 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596634 5.0782009 2.7058660 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 131.9848765636 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\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) = 0.283157347049E-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 -0.001852848 -0.002106289 -0.000610873 2 6 0.001154537 -0.001158085 -0.002359778 3 6 0.001667535 -0.000144444 -0.000241458 4 6 0.001047804 0.000395552 0.002185817 5 6 -0.000452169 0.002388841 0.000348041 6 6 -0.001669238 0.000136484 0.000234214 7 1 -0.000237774 0.000854602 0.001100263 8 1 0.000649882 0.001071862 0.000652861 9 1 0.000157482 0.001277691 -0.000996606 10 1 -0.000382571 -0.000719890 -0.000744548 11 1 0.000044830 -0.000858938 -0.000692220 12 1 -0.000065141 -0.000846029 0.001389428 13 1 0.000579650 0.000128778 -0.000577747 14 1 -0.000641977 -0.000420134 0.000312607 ------------------------------------------------------------------- Cartesian Forces: Max 0.002388841 RMS 0.001062072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610824 RMS 0.000561809 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=-5.04558243D-04 EMin= 2.47155777D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613174 RMS(Int)= 0.00173816 Iteration 2 RMS(Cart)= 0.00193522 RMS(Int)= 0.00054899 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054899 ClnCor: largest displacement from symmetrization is 8.34D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R2 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R3 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R4 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R5 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R6 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R7 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R8 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R9 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R10 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R11 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R12 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R13 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R14 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 A1 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A2 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A3 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A4 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A5 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A6 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A7 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A8 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A9 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A10 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A11 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A12 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A13 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A14 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A15 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A16 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A17 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A18 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A19 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A20 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A21 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A22 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A23 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A24 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 D1 0.20472 -0.00016 -0.00796 -0.02403 -0.03213 0.17259 D2 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D3 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D4 0.20564 0.00013 -0.01515 -0.00165 -0.01675 0.18890 D5 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D6 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D7 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D8 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D9 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D10 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D11 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D12 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D13 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D14 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D15 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D16 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D17 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D18 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 D19 0.68375 -0.00038 -0.04357 -0.06596 -0.10955 0.57419 D20 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D21 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D22 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D23 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D24 2.79073 -0.00017 -0.06133 -0.07972 -0.14073 2.65000 D25 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D26 -1.28645 -0.00052 -0.03990 -0.08339 -0.12357 -1.41002 D27 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D28 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D29 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D30 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D31 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 D32 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D33 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.194643 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.983749 -8.597452 -1.706275 2 6 0 -0.692120 -8.328565 -2.305372 3 6 0 0.136742 -7.425725 -1.758134 4 6 0 -0.206977 -6.705717 -0.506532 5 6 0 -1.700931 -6.630342 -0.238175 6 6 0 -2.452297 -7.815948 -0.720722 7 1 0 -0.431940 -8.883658 -3.217467 8 1 0 -2.547464 -9.461283 -2.085432 9 1 0 0.302242 -7.237427 0.346954 10 1 0 0.212991 -5.666204 -0.533091 11 1 0 -1.868570 -6.490302 0.861803 12 1 0 -2.129347 -5.720904 -0.747920 13 1 0 -3.430065 -7.994638 -0.252016 14 1 0 1.123341 -7.205752 -2.189273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.448973 0.000000 3 C 2.423244 1.342237 0.000000 4 C 2.859189 2.470794 1.484272 0.000000 5 C 2.470794 2.859189 2.513951 1.519735 0.000000 6 C 1.342237 2.423244 2.816312 2.513951 1.484272 7 H 2.184886 1.098972 2.139771 3.484710 3.945117 8 H 1.098972 2.184886 3.384609 3.945117 3.484710 9 H 3.360234 3.035486 2.119963 1.127146 2.173392 10 H 3.846329 3.323909 2.145335 1.121457 2.163247 11 H 3.323909 3.846329 3.429339 2.163247 1.121457 12 H 3.035486 3.360234 3.010333 2.173392 1.127146 13 H 2.137776 3.438622 3.913331 3.480573 2.202589 14 H 3.438622 2.137776 1.098930 2.202589 3.480573 6 7 8 9 10 6 C 0.000000 7 H 3.384609 0.000000 8 H 2.139771 2.467914 0.000000 9 H 3.010333 3.994271 4.356933 0.000000 10 H 3.429339 4.239554 4.942925 1.803105 0.000000 11 H 2.145335 4.942925 4.239554 2.352805 2.637757 12 H 2.119963 4.356933 3.994271 3.067771 2.352805 13 H 1.098930 4.309642 2.508276 3.855159 4.332720 14 H 3.913331 2.508276 4.309642 2.666018 2.437598 11 12 13 14 11 H 0.000000 12 H 1.803105 0.000000 13 H 2.437598 2.666018 0.000000 14 H 4.332720 3.855159 5.010869 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 0.723693 1.265917 2 6 0 -0.033900 -0.723693 1.265917 3 6 0 0.033900 -1.407748 0.113063 4 6 0 0.225342 -0.725686 -1.191239 5 6 0 -0.225342 0.725686 -1.191239 6 6 0 -0.033900 1.407748 0.113063 7 1 0 -0.149479 -1.224870 2.237103 8 1 0 0.149479 1.224870 2.237103 9 1 0 1.321121 -0.779386 -1.449776 10 1 0 -0.322186 -1.278920 -1.998587 11 1 0 0.322186 1.278920 -1.998587 12 1 0 -1.321121 0.779386 -1.449776 13 1 0 0.010623 2.505412 0.084808 14 1 0 -0.010623 -2.505412 0.084808 --------------------------------------------------------------------- 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 131.8831912281 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\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) = 0.278685702034E-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 -0.000539400 -0.001503718 -0.000028204 2 6 0.000163875 -0.000251735 -0.001569296 3 6 0.000728888 0.000714047 0.000842316 4 6 0.000437268 -0.000103014 0.000779118 5 6 -0.000277553 0.000849628 -0.000099683 6 6 -0.000355253 0.001032572 0.000747146 7 1 0.000376623 -0.000410165 -0.000325997 8 1 -0.000519608 -0.000258240 -0.000282266 9 1 -0.000440711 0.000202968 -0.000406376 10 1 0.000074438 0.000675039 -0.000539115 11 1 -0.000028694 -0.000461200 0.000733712 12 1 0.000381093 -0.000481658 0.000152761 13 1 -0.000514016 -0.000017610 0.000135524 14 1 0.000513048 0.000013087 -0.000139640 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569296 RMS 0.000575866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867544 RMS 0.000461383 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=-2.81623444D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108619 RMS(Int)= 0.00090739 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 1.41D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R2 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R3 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R4 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R5 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R6 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R7 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R8 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R9 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R10 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R11 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R12 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R13 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R14 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 A1 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A2 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A3 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A4 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A5 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A6 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A7 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A8 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A9 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A10 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A11 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A12 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A13 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A14 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A15 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A16 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A17 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A18 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A19 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A20 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A21 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A22 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A23 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A24 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 D1 0.17259 -0.00005 -0.01555 -0.00465 -0.02029 0.15230 D2 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D3 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D4 0.18890 -0.00026 -0.00810 -0.04194 -0.05001 0.13889 D5 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D6 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D7 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D8 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D9 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D10 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D11 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D12 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D13 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D14 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D15 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D16 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D17 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D18 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D19 0.57419 -0.00015 -0.05301 -0.02536 -0.07838 0.49581 D20 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D21 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D22 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D23 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D24 2.65000 0.00003 -0.06810 -0.02331 -0.09115 2.55884 D25 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D26 -1.41002 -0.00027 -0.05980 -0.02767 -0.08767 -1.49768 D27 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D28 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D29 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D30 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D31 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D32 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D33 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.136717 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131242D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.990911 -8.593456 -1.717896 2 6 0 -0.686809 -8.341218 -2.301629 3 6 0 0.141349 -7.437573 -1.752325 4 6 0 -0.209404 -6.688307 -0.520945 5 6 0 -1.697643 -6.643724 -0.220096 6 6 0 -2.458178 -7.810051 -0.731948 7 1 0 -0.410609 -8.919127 -3.195166 8 1 0 -2.571217 -9.437141 -2.118040 9 1 0 0.333158 -7.170376 0.340062 10 1 0 0.177891 -5.637112 -0.596610 11 1 0 -1.841740 -6.558052 0.890143 12 1 0 -2.144876 -5.716028 -0.675573 13 1 0 -3.449800 -7.971336 -0.284680 14 1 0 1.140645 -7.240415 -2.166948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450879 0.000000 3 C 2.425651 1.343188 0.000000 4 C 2.869853 2.476059 1.483484 0.000000 5 C 2.476059 2.869853 2.521868 1.518997 0.000000 6 C 1.343188 2.425651 2.817348 2.521868 1.483484 7 H 2.187634 1.099397 2.140432 3.488338 3.960425 8 H 1.099397 2.187634 3.389695 3.960425 3.488338 9 H 3.414915 3.064267 2.118081 1.126098 2.171472 10 H 3.834183 3.311644 2.139784 1.122824 2.161633 11 H 3.311644 3.834183 3.418895 2.161633 1.122824 12 H 3.064267 3.414915 3.057767 2.171472 1.126098 13 H 2.137638 3.440787 3.916023 3.493158 2.199268 14 H 3.440787 2.137638 1.099716 2.199268 3.493158 6 7 8 9 10 6 C 0.000000 7 H 3.389695 0.000000 8 H 2.140432 2.469163 0.000000 9 H 3.057767 4.013621 4.428982 0.000000 10 H 3.418895 4.227346 4.930777 1.803431 0.000000 11 H 2.139784 4.930777 4.227346 2.325449 2.671606 12 H 2.118081 4.428982 4.013621 3.047506 2.325449 13 H 1.099716 4.313458 2.506332 3.916964 4.325049 14 H 3.916023 2.506332 4.313458 2.634775 2.442015 11 12 13 14 11 H 0.000000 12 H 1.803431 0.000000 13 H 2.442015 2.634775 0.000000 14 H 4.325049 3.916964 5.014914 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 0.724821 1.270197 2 6 0 -0.029961 -0.724821 1.270197 3 6 0 0.029961 -1.408355 0.115491 4 6 0 0.194585 -0.734149 -1.195642 5 6 0 -0.194585 0.734149 -1.195642 6 6 0 -0.029961 1.408355 0.115491 7 1 0 -0.118534 -1.228878 2.243210 8 1 0 0.118534 1.228878 2.243210 9 1 0 1.273769 -0.836263 -1.500652 10 1 0 -0.411347 -1.270891 -1.973773 11 1 0 0.411347 1.270891 -1.973773 12 1 0 -1.273769 0.836263 -1.500652 13 1 0 -0.002551 2.507456 0.090938 14 1 0 0.002551 -2.507456 0.090938 --------------------------------------------------------------------- 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 131.7840394852 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\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) = 0.277439221053E-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 0.000362562 0.000949570 -0.000650408 2 6 -0.000263190 -0.000485038 0.001073142 3 6 -0.000138327 -0.000804089 0.000079466 4 6 0.000743061 0.000450349 -0.000106726 5 6 -0.000626122 0.000096297 0.000604187 6 6 -0.000035504 -0.000008509 -0.000818948 7 1 -0.000039187 0.000119135 -0.000239218 8 1 0.000014770 -0.000233273 0.000135350 9 1 -0.000067531 -0.000132421 0.000014869 10 1 0.000066262 0.000270124 -0.000193299 11 1 -0.000041514 -0.000154438 0.000298576 12 1 0.000037089 -0.000009887 -0.000144373 13 1 -0.000077583 -0.000265001 0.000249908 14 1 0.000065214 0.000207180 -0.000302527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001073142 RMS 0.000392987 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 0.000194968 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=-8.59538450D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81585 0.47860 -0.29446 Iteration 1 RMS(Cart)= 0.01257647 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 4.78D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R2 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R3 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R4 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R5 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R6 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R7 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R8 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R9 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R10 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R11 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R12 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R13 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R14 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 A1 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A2 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A3 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A4 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A5 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A6 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A7 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A8 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A9 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A10 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A11 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A12 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A13 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A14 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A15 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A16 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A17 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A18 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A19 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A20 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A21 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A22 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A23 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A24 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 D1 0.15230 -0.00021 -0.00573 -0.00864 -0.01444 0.13786 D2 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D3 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D4 0.13889 0.00029 0.00428 0.00227 0.00658 0.14547 D5 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D6 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D7 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D8 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D9 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D10 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D11 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D12 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D13 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D14 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D15 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D16 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D17 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D18 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D19 0.49581 -0.00030 -0.01782 -0.01194 -0.02975 0.46606 D20 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D21 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D22 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D23 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D24 2.55884 0.00012 -0.02465 -0.00549 -0.02997 2.52887 D25 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D26 -1.49768 -0.00015 -0.02024 -0.00975 -0.03013 -1.52781 D27 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D28 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D29 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D30 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D31 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D32 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D33 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.042962 0.001800 NO RMS Displacement 0.012568 0.001200 NO Predicted change in Energy=-3.006717D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.994171 -8.588868 -1.724569 2 6 0 -0.684048 -8.348135 -2.297076 3 6 0 0.143697 -7.444460 -1.748034 4 6 0 -0.209767 -6.682990 -0.524988 5 6 0 -1.696923 -6.647375 -0.214538 6 6 0 -2.461092 -7.805810 -0.738647 7 1 0 -0.405805 -8.927631 -3.189175 8 1 0 -2.576484 -9.430797 -2.125996 9 1 0 0.341476 -7.148855 0.339172 10 1 0 0.167786 -5.629069 -0.617345 11 1 0 -1.834601 -6.579956 0.898263 12 1 0 -2.148059 -5.713545 -0.652839 13 1 0 -3.454099 -7.966775 -0.293491 14 1 0 1.143945 -7.249648 -2.162388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449875 0.000000 3 C 2.425015 1.342847 0.000000 4 C 2.873233 2.477488 1.483447 0.000000 5 C 2.477488 2.873233 2.524844 1.519632 0.000000 6 C 1.342847 2.425015 2.816800 2.524844 1.483447 7 H 2.186947 1.099580 2.139775 3.489232 3.964218 8 H 1.099580 2.186947 3.389362 3.964218 3.489232 9 H 3.433353 3.072422 2.117293 1.125909 2.170978 10 H 3.828892 3.307633 2.138851 1.123310 2.162485 11 H 3.307633 3.828892 3.415247 2.162485 1.123310 12 H 3.072422 3.433353 3.073706 2.170978 1.125909 13 H 2.136908 3.439908 3.915692 3.496768 2.198799 14 H 3.439908 2.136908 1.100062 2.198799 3.496768 6 7 8 9 10 6 C 0.000000 7 H 3.389362 0.000000 8 H 2.139775 2.468881 0.000000 9 H 3.073706 4.021406 4.449585 0.000000 10 H 3.415247 4.221827 4.925463 1.804118 0.000000 11 H 2.138851 4.925463 4.221827 2.317657 2.685294 12 H 2.117293 4.449585 4.021406 3.040063 2.317657 13 H 1.100062 4.312810 2.504325 3.933909 4.322939 14 H 3.915692 2.504325 4.312810 2.629053 2.442605 11 12 13 14 11 H 0.000000 12 H 1.804118 0.000000 13 H 2.442605 2.629053 0.000000 14 H 4.322939 3.933909 5.014883 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 0.724431 1.271276 2 6 0 -0.027094 -0.724431 1.271276 3 6 0 0.027094 -1.408139 0.116788 4 6 0 0.182483 -0.737577 -1.197297 5 6 0 -0.182483 0.737577 -1.197297 6 6 0 -0.027094 1.408139 0.116788 7 1 0 -0.116902 -1.228893 2.244174 8 1 0 0.116902 1.228893 2.244174 9 1 0 1.255213 -0.857284 -1.517597 10 1 0 -0.443861 -1.267158 -1.964800 11 1 0 0.443861 1.267158 -1.964800 12 1 0 -1.255213 0.857284 -1.517597 13 1 0 0.006892 2.507432 0.093620 14 1 0 -0.006892 -2.507432 0.093620 --------------------------------------------------------------------- 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 131.7623858635 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\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) = 0.277180188784E-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 0.000284494 -0.000140608 0.000127433 2 6 -0.000276225 0.000179263 -0.000092256 3 6 0.000042253 -0.000059649 -0.000054235 4 6 0.000481596 0.000198900 -0.000058640 5 6 -0.000424847 0.000066385 0.000300055 6 6 -0.000065076 -0.000047044 -0.000042857 7 1 0.000070091 -0.000105911 -0.000003705 8 1 -0.000091619 0.000005277 -0.000087874 9 1 0.000055346 -0.000082866 0.000113160 10 1 -0.000016438 0.000005923 -0.000110224 11 1 -0.000005913 -0.000110410 0.000015138 12 1 -0.000048051 0.000116968 -0.000082127 13 1 -0.000082446 0.000005232 -0.000013372 14 1 0.000076836 -0.000031459 -0.000010495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481596 RMS 0.000147762 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553108 RMS 0.000084411 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 0.09744 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=-1.33050444D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912383 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 8.54D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R2 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R3 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R4 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R5 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R6 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R7 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R8 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R9 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R10 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R11 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R12 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R13 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R14 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 A1 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A2 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A3 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A4 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A5 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A6 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A7 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A8 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A9 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A10 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A11 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A12 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A13 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A14 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A15 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A16 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A17 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A18 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A19 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A20 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A21 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A22 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A23 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A24 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 D1 0.13786 0.00006 -0.00455 0.00068 -0.00389 0.13396 D2 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D3 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D4 0.14547 -0.00009 -0.00725 -0.00413 -0.01137 0.13411 D5 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D6 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D7 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D8 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D9 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D10 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D11 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D12 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D13 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D14 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D15 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D16 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D17 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D18 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D19 0.46606 -0.00003 -0.01636 -0.00185 -0.01821 0.44785 D20 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D21 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D22 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D23 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D24 2.52887 0.00004 -0.01965 -0.00037 -0.01994 2.50893 D25 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D26 -1.52781 -0.00008 -0.01830 -0.00190 -0.02027 -1.54808 D27 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D28 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D29 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D30 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D31 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D32 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D33 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.030804 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080205D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995220 -8.587469 -1.726961 2 6 0 -0.683228 -8.350603 -2.295657 3 6 0 0.144822 -7.447347 -1.746587 4 6 0 -0.209831 -6.678988 -0.528134 5 6 0 -1.696602 -6.650176 -0.210299 6 6 0 -2.462520 -7.804342 -0.741386 7 1 0 -0.401792 -8.935381 -3.183408 8 1 0 -2.580872 -9.424801 -2.133359 9 1 0 0.348637 -7.133811 0.337436 10 1 0 0.160364 -5.623334 -0.631733 11 1 0 -1.829221 -6.595240 0.903962 12 1 0 -2.151796 -5.712584 -0.636538 13 1 0 -3.458348 -7.962214 -0.301021 14 1 0 1.147463 -7.257624 -2.157966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449429 0.000000 3 C 2.424880 1.342764 0.000000 4 C 2.875256 2.478415 1.483503 0.000000 5 C 2.478415 2.875256 2.527154 1.520637 0.000000 6 C 1.342764 2.424880 2.817110 2.527154 1.483503 7 H 2.186617 1.099670 2.139506 3.489791 3.967124 8 H 1.099670 2.186617 3.389591 3.967124 3.489791 9 H 3.445071 3.078718 2.117308 1.126038 2.171846 10 H 3.825200 3.304283 2.137794 1.123469 2.163408 11 H 3.304283 3.825200 3.412966 2.163408 1.123469 12 H 3.078718 3.445071 3.084813 2.171846 1.126038 13 H 2.136584 3.439580 3.916323 3.500159 2.198505 14 H 3.439580 2.136584 1.100235 2.198505 3.500159 6 7 8 9 10 6 C 0.000000 7 H 3.389591 0.000000 8 H 2.139506 2.467899 0.000000 9 H 3.084813 4.025561 4.464917 0.000000 10 H 3.412966 4.218615 4.921423 1.804515 0.000000 11 H 2.137794 4.921423 4.218615 2.313887 2.694700 12 H 2.117308 4.464917 4.025561 3.036557 2.313887 13 H 1.100235 4.312510 2.503316 3.948039 4.321436 14 H 3.916323 2.503316 4.312510 2.623068 2.444311 11 12 13 14 11 H 0.000000 12 H 1.804515 0.000000 13 H 2.444311 2.623068 0.000000 14 H 4.321436 3.948039 5.015794 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 0.724236 1.271808 2 6 0 -0.026314 -0.724236 1.271808 3 6 0 0.026314 -1.408309 0.117558 4 6 0 0.175615 -0.739759 -1.198319 5 6 0 -0.175615 0.739759 -1.198319 6 6 0 -0.026314 1.408309 0.117558 7 1 0 -0.110063 -1.229031 2.245174 8 1 0 0.110063 1.229031 2.245174 9 1 0 1.244145 -0.870214 -1.528751 10 1 0 -0.463380 -1.265161 -1.958465 11 1 0 0.463380 1.265161 -1.958465 12 1 0 -1.244145 0.870214 -1.528751 13 1 0 0.004640 2.507893 0.095758 14 1 0 -0.004640 -2.507893 0.095758 --------------------------------------------------------------------- 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 131.7408749737 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\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) = 0.277123541069E-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 -0.000102062 0.000028415 -0.000055484 2 6 0.000092036 -0.000075280 0.000012836 3 6 0.000055708 0.000055249 0.000087151 4 6 -0.000058450 0.000103330 -0.000079883 5 6 0.000062590 -0.000083979 0.000097493 6 6 -0.000022266 0.000101083 0.000055115 7 1 0.000010801 -0.000004107 -0.000055442 8 1 -0.000022730 -0.000051658 0.000004694 9 1 -0.000037314 -0.000016646 0.000024687 10 1 -0.000065746 -0.000056219 -0.000017616 11 1 0.000046039 -0.000035904 -0.000066217 12 1 0.000036820 0.000014338 -0.000026787 13 1 0.000010083 0.000003005 0.000016338 14 1 -0.000005510 0.000018372 0.000003116 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103330 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 0.000148886 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=-2.54799720D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334696 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 7.16D-13 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R2 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R3 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R4 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R5 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R6 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R7 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R8 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R9 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R10 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R11 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R12 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R13 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R14 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 A1 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A2 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A3 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A4 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A5 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A6 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A7 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A8 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A9 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A10 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A11 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A12 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A13 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A14 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A15 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A16 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A17 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A18 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A19 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A20 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A21 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A22 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A23 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A24 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 D1 0.13396 -0.00004 -0.00266 -0.00031 -0.00297 0.13099 D2 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D3 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D4 0.13411 0.00002 -0.00108 -0.00014 -0.00121 0.13289 D5 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D6 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D7 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D8 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D9 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D10 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D11 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D12 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D13 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D14 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D15 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D16 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D17 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D18 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D19 0.44785 -0.00002 -0.00668 -0.00039 -0.00707 0.44078 D20 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D21 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D22 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D23 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D24 2.50893 -0.00001 -0.00757 -0.00031 -0.00784 2.50109 D25 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D26 -1.54808 0.00000 -0.00714 -0.00033 -0.00750 -1.55558 D27 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D28 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D29 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D30 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D31 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D32 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D33 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011231 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768350D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.995990 -8.586684 -1.728273 2 6 0 -0.682588 -8.352001 -2.294902 3 6 0 0.145305 -7.448566 -1.745790 4 6 0 -0.210159 -6.677664 -0.529375 5 6 0 -1.696246 -6.651367 -0.208937 6 6 0 -2.463093 -7.803540 -0.742562 7 1 0 -0.400242 -8.937944 -3.181679 8 1 0 -2.582572 -9.422941 -2.135728 9 1 0 0.350673 -7.128188 0.336933 10 1 0 0.156979 -5.621371 -0.637055 11 1 0 -1.826659 -6.601049 0.905783 12 1 0 -2.152554 -5.712229 -0.630595 13 1 0 -3.459665 -7.960282 -0.303384 14 1 0 1.148667 -7.260090 -2.156089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449541 0.000000 3 C 2.425029 1.342805 0.000000 4 C 2.875919 2.478645 1.483345 0.000000 5 C 2.478645 2.875919 2.527599 1.520469 0.000000 6 C 1.342805 2.425029 2.817129 2.527599 1.483345 7 H 2.186821 1.099738 2.139543 3.489945 3.968030 8 H 1.099738 2.186821 3.389915 3.968030 3.489945 9 H 3.449510 3.080893 2.117205 1.126053 2.171453 10 H 3.823495 3.302979 2.137305 1.123450 2.163012 11 H 3.302979 3.823495 3.411418 2.163012 1.123450 12 H 3.080893 3.449510 3.088477 2.171453 1.126053 13 H 2.136594 3.439730 3.916402 3.500781 2.198142 14 H 3.439730 2.136594 1.100274 2.198142 3.500781 6 7 8 9 10 6 C 0.000000 7 H 3.389915 0.000000 8 H 2.139543 2.468158 0.000000 9 H 3.088477 4.027372 4.470332 0.000000 10 H 3.411418 4.217258 4.919664 1.804624 0.000000 11 H 2.137305 4.919664 4.217258 2.311329 2.697210 12 H 2.117205 4.470332 4.027372 3.034337 2.311329 13 H 1.100274 4.312827 2.503227 3.952350 4.319949 14 H 3.916402 2.503227 4.312827 2.620944 2.444649 11 12 13 14 11 H 0.000000 12 H 1.804624 0.000000 13 H 2.444649 2.620944 0.000000 14 H 4.319949 3.952350 5.015925 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 0.724314 1.272087 2 6 0 -0.025732 -0.724314 1.272087 3 6 0 0.025732 -1.408329 0.117705 4 6 0 0.172706 -0.740357 -1.198549 5 6 0 -0.172706 0.740357 -1.198549 6 6 0 -0.025732 1.408329 0.117705 7 1 0 -0.108489 -1.229301 2.245515 8 1 0 0.108489 1.229301 2.245515 9 1 0 1.239500 -0.874894 -1.532983 10 1 0 -0.471249 -1.263590 -1.955972 11 1 0 0.471249 1.263590 -1.955972 12 1 0 -1.239500 0.874894 -1.532983 13 1 0 0.005057 2.507958 0.095984 14 1 0 -0.005057 -2.507958 0.095984 --------------------------------------------------------------------- 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 131.7368076868 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\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) = 0.277114658012E-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 0.000019345 0.000008994 0.000009008 2 6 -0.000014475 0.000013771 0.000011709 3 6 0.000018498 -0.000045158 -0.000019047 4 6 0.000027942 0.000080458 -0.000028593 5 6 -0.000014149 -0.000015977 0.000087272 6 6 -0.000031862 -0.000017315 -0.000037805 7 1 -0.000002952 0.000001136 0.000002900 8 1 0.000003670 0.000002219 0.000000154 9 1 -0.000001146 -0.000008085 0.000011988 10 1 -0.000010121 -0.000022505 -0.000001937 11 1 0.000004086 -0.000005707 -0.000023736 12 1 0.000001735 0.000010838 -0.000009483 13 1 0.000008891 -0.000000144 -0.000004681 14 1 -0.000009462 -0.000002526 0.000002251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087272 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 0.000030539 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 --- 0.35684 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=-1.74680066D-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 5.40D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R2 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R3 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R4 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R5 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R6 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R7 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R8 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R9 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R10 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R11 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R12 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R13 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R14 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 A1 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A2 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A3 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A4 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A5 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A6 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A7 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A8 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A9 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A10 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A11 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A12 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A13 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A14 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A15 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A16 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A17 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A18 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A19 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A20 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A21 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A22 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A23 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A24 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 D1 0.13099 0.00000 -0.00147 0.00015 -0.00132 0.12967 D2 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D3 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D4 0.13289 0.00000 -0.00153 -0.00003 -0.00156 0.13133 D5 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D6 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D7 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D8 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D9 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D10 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D11 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D12 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D13 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D14 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D15 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D16 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D17 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D18 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D19 0.44078 -0.00002 -0.00453 -0.00038 -0.00491 0.43587 D20 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D21 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D22 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D23 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D24 2.50109 0.00000 -0.00491 -0.00018 -0.00509 2.49600 D25 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D26 -1.55558 0.00000 -0.00489 0.00004 -0.00485 -1.56043 D27 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D28 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D29 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D30 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D31 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D32 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D33 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007696 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813931D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996349 -8.586233 -1.729008 2 6 0 -0.682297 -8.352767 -2.294453 3 6 0 0.145629 -7.449419 -1.745314 4 6 0 -0.210288 -6.676672 -0.530200 5 6 0 -1.696068 -6.652132 -0.207904 6 6 0 -2.463497 -7.803061 -0.743378 7 1 0 -0.399359 -8.939675 -3.180411 8 1 0 -2.583543 -9.421624 -2.137373 9 1 0 0.352200 -7.124372 0.336514 10 1 0 0.154952 -5.620009 -0.640569 11 1 0 -1.825149 -6.604833 0.907093 12 1 0 -2.153222 -5.712030 -0.626522 13 1 0 -3.460625 -7.959103 -0.305192 14 1 0 1.149473 -7.261986 -2.154933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 C 2.425011 1.342778 0.000000 4 C 2.876382 2.478845 1.483346 0.000000 5 C 2.478845 2.876382 2.528072 1.520533 0.000000 6 C 1.342778 2.425011 2.817175 2.528072 1.483346 7 H 2.186748 1.099744 2.139481 3.490064 3.968640 8 H 1.099744 2.186748 3.389939 3.968640 3.490064 9 H 3.452405 3.082389 2.117152 1.126064 2.171360 10 H 3.822470 3.302163 2.137122 1.123440 2.163042 11 H 3.302163 3.822470 3.410653 2.163042 1.123440 12 H 3.082389 3.452405 3.091105 2.171360 1.126064 13 H 2.136505 3.439657 3.916478 3.501421 2.198021 14 H 3.439657 2.136505 1.100283 2.198021 3.501421 6 7 8 9 10 6 C 0.000000 7 H 3.389939 0.000000 8 H 2.139481 2.467968 0.000000 9 H 3.091105 4.028515 4.473932 0.000000 10 H 3.410653 4.216425 4.918541 1.804634 0.000000 11 H 2.137122 4.918541 4.216425 2.310050 2.699247 12 H 2.117152 4.473932 4.028515 3.033032 2.310050 13 H 1.100283 4.312744 2.503024 3.955527 4.319286 14 H 3.916478 2.503024 4.312744 2.619521 2.445089 11 12 13 14 11 H 0.000000 12 H 1.804634 0.000000 13 H 2.445089 2.619521 0.000000 14 H 4.319286 3.955527 5.016027 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 0.724288 1.272231 2 6 0 -0.025470 -0.724288 1.272231 3 6 0 0.025470 -1.408357 0.117889 4 6 0 0.170798 -0.740833 -1.198776 5 6 0 -0.170798 0.740833 -1.198776 6 6 0 -0.025470 1.408357 0.117889 7 1 0 -0.107287 -1.229311 2.245727 8 1 0 0.107287 1.229311 2.245727 9 1 0 1.236442 -0.878085 -1.535802 10 1 0 -0.476304 -1.262782 -1.954385 11 1 0 0.476304 1.262782 -1.954385 12 1 0 -1.236442 0.878085 -1.535802 13 1 0 0.004988 2.508008 0.096402 14 1 0 -0.004988 -2.508008 0.096402 --------------------------------------------------------------------- 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 131.7332234828 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\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) = 0.277112874274E-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 -0.000009836 0.000005949 0.000002482 2 6 0.000011230 0.000000566 0.000003446 3 6 0.000004744 0.000003952 -0.000004254 4 6 0.000002004 0.000006677 -0.000013408 5 6 -0.000003167 -0.000012116 0.000008458 6 6 -0.000004494 -0.000002782 0.000005318 7 1 -0.000002458 0.000001137 0.000000457 8 1 0.000002693 -0.000000041 0.000000540 9 1 0.000007458 -0.000001180 0.000005451 10 1 -0.000001117 -0.000010635 -0.000000043 11 1 -0.000001374 -0.000001013 -0.000010556 12 1 -0.000006231 0.000006918 -0.000000230 13 1 0.000003899 0.000003476 -0.000002091 14 1 -0.000003349 -0.000000907 0.000004429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013408 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=-1.76544387D-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 5.68D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R2 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R3 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R4 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R5 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R6 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R7 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R8 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R9 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R10 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R11 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R12 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R13 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R14 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 A1 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A2 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A3 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A4 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A5 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A6 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A7 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A8 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A9 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A10 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A11 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A12 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A13 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A14 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A15 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A16 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A17 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A18 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A19 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A20 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A21 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A22 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A23 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A24 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 D1 0.12967 0.00000 -0.00025 -0.00008 -0.00033 0.12934 D2 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D3 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D4 0.13133 0.00000 -0.00026 0.00006 -0.00020 0.13113 D5 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D6 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D7 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D8 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D9 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D10 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D11 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D12 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D13 -0.31534 0.00000 0.00051 0.00004 0.00054 -0.31479 D14 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D15 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D16 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D17 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D18 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D19 0.43587 0.00000 -0.00072 -0.00007 -0.00079 0.43508 D20 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D21 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D22 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D23 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D24 2.49600 0.00000 -0.00080 -0.00009 -0.00089 2.49511 D25 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D26 -1.56043 0.00000 -0.00080 -0.00003 -0.00083 -1.56126 D27 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D28 -0.31534 0.00000 0.00051 0.00004 0.00054 -0.31479 D29 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D30 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D31 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D32 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D33 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001331 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.451949D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4833 -DE/DX = 0.0 ! ! R7 R(3,14) 1.1003 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5205 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1261 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1234 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4833 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1234 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5171 -DE/DX = 0.0 ! ! A2 A(2,1,8) 117.4872 -DE/DX = 0.0 ! ! A3 A(6,1,8) 121.9957 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5171 -DE/DX = 0.0 ! ! A5 A(1,2,7) 117.4872 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.9957 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.5156 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.6608 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.7937 -DE/DX = 0.0 ! ! A10 A(3,4,5) 114.6138 -DE/DX = 0.0 ! ! A11 A(3,4,9) 107.6697 -DE/DX = 0.0 ! ! A12 A(3,4,10) 109.3598 -DE/DX = 0.0 ! ! A13 A(5,4,9) 109.3521 -DE/DX = 0.0 ! ! A14 A(5,4,10) 108.8639 -DE/DX = 0.0 ! ! A15 A(9,4,10) 106.6883 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.6138 -DE/DX = 0.0 ! ! A17 A(4,5,11) 108.8639 -DE/DX = 0.0 ! ! A18 A(4,5,12) 109.3521 -DE/DX = 0.0 ! ! A19 A(6,5,11) 109.3598 -DE/DX = 0.0 ! ! A20 A(6,5,12) 107.6697 -DE/DX = 0.0 ! ! A21 A(11,5,12) 106.6883 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.5156 -DE/DX = 0.0 ! ! A23 A(1,6,13) 121.6608 -DE/DX = 0.0 ! ! A24 A(5,6,13) 115.7937 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.4298 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -172.5227 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -172.5227 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 7.5248 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.6591 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.5841 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -178.3906 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.4656 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6591 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.5841 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -178.3906 -DE/DX = 0.0 ! ! D12 D(7,2,3,14) -0.4656 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -18.0674 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 103.8353 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) -140.6097 -DE/DX = 0.0 ! ! D16 D(14,3,4,5) 163.8941 -DE/DX = 0.0 ! ! D17 D(14,3,4,9) -74.2032 -DE/DX = 0.0 ! ! D18 D(14,3,4,10) 41.3519 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 24.9734 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 147.7835 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -96.0081 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -96.0081 -DE/DX = 0.0 ! ! D23 D(9,4,5,11) 26.8021 -DE/DX = 0.0 ! ! D24 D(9,4,5,12) 143.0105 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 147.7835 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -89.4063 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 26.8021 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -18.0674 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 163.8941 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -140.6097 -DE/DX = 0.0 ! ! D31 D(11,5,6,13) 41.3519 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 103.8353 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) -74.2032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996349 -8.586233 -1.729008 2 6 0 -0.682297 -8.352767 -2.294453 3 6 0 0.145629 -7.449419 -1.745314 4 6 0 -0.210288 -6.676672 -0.530200 5 6 0 -1.696068 -6.652132 -0.207904 6 6 0 -2.463497 -7.803061 -0.743378 7 1 0 -0.399359 -8.939675 -3.180411 8 1 0 -2.583543 -9.421624 -2.137373 9 1 0 0.352200 -7.124372 0.336514 10 1 0 0.154952 -5.620009 -0.640569 11 1 0 -1.825149 -6.604833 0.907093 12 1 0 -2.153222 -5.712030 -0.626522 13 1 0 -3.460625 -7.959103 -0.305192 14 1 0 1.149473 -7.261986 -2.154933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 C 2.425011 1.342778 0.000000 4 C 2.876382 2.478845 1.483346 0.000000 5 C 2.478845 2.876382 2.528072 1.520533 0.000000 6 C 1.342778 2.425011 2.817175 2.528072 1.483346 7 H 2.186748 1.099744 2.139481 3.490064 3.968640 8 H 1.099744 2.186748 3.389939 3.968640 3.490064 9 H 3.452405 3.082389 2.117152 1.126064 2.171360 10 H 3.822470 3.302163 2.137122 1.123440 2.163042 11 H 3.302163 3.822470 3.410653 2.163042 1.123440 12 H 3.082389 3.452405 3.091105 2.171360 1.126064 13 H 2.136505 3.439657 3.916478 3.501421 2.198021 14 H 3.439657 2.136505 1.100283 2.198021 3.501421 6 7 8 9 10 6 C 0.000000 7 H 3.389939 0.000000 8 H 2.139481 2.467968 0.000000 9 H 3.091105 4.028515 4.473932 0.000000 10 H 3.410653 4.216425 4.918541 1.804634 0.000000 11 H 2.137122 4.918541 4.216425 2.310050 2.699247 12 H 2.117152 4.473932 4.028515 3.033032 2.310050 13 H 1.100283 4.312744 2.503024 3.955527 4.319286 14 H 3.916478 2.503024 4.312744 2.619521 2.445089 11 12 13 14 11 H 0.000000 12 H 1.804634 0.000000 13 H 2.445089 2.619521 0.000000 14 H 4.319286 3.955527 5.016027 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 0.724288 1.272231 2 6 0 -0.025470 -0.724288 1.272231 3 6 0 0.025470 -1.408357 0.117889 4 6 0 0.170798 -0.740833 -1.198776 5 6 0 -0.170798 0.740833 -1.198776 6 6 0 -0.025470 1.408357 0.117889 7 1 0 -0.107287 -1.229311 2.245727 8 1 0 0.107287 1.229311 2.245727 9 1 0 1.236442 -0.878085 -1.535802 10 1 0 -0.476304 -1.262782 -1.954385 11 1 0 0.476304 1.262782 -1.954385 12 1 0 -1.236442 0.878085 -1.535802 13 1 0 0.004988 2.508008 0.096402 14 1 0 -0.004988 -2.508008 0.096402 --------------------------------------------------------------------- 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 4.140047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140047 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154915 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129151 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.912179 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913747 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913747 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912179 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.877234 0.000000 14 H 0.000000 0.877234 Mulliken charges: 1 1 C -0.140047 2 C -0.140047 3 C -0.154915 4 C -0.129151 5 C -0.129151 6 C -0.154915 7 H 0.127273 8 H 0.127273 9 H 0.087821 10 H 0.086253 11 H 0.086253 12 H 0.087821 13 H 0.122766 14 H 0.122766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012773 2 C -0.012773 3 C -0.032150 4 C 0.044923 5 C 0.044923 6 C -0.032150 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332234828D+02 E-N=-2.214851797499D+02 KE=-2.018625443012D+01 Symmetry A KE=-1.162023761375D+01 Symmetry B KE=-8.566016816368D+00 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RAM1|ZDO|C6H8|JCW311|13-Mar-2014|0 ||# opt freq am1 geom=connectivity||opt_cyclohexadiene_AM1||0,1|C,-1.9 963485974,-8.5862328592,-1.7290081927|C,-0.6822972708,-8.3527665983,-2 .2944528241|C,0.1456293176,-7.4494192448,-1.7453139629|C,-0.2102877955 ,-6.6766722728,-0.5302003507|C,-1.6960684263,-6.6521317719,-0.20790440 75|C,-2.4634965659,-7.8030610102,-0.7433779394|H,-0.3993593785,-8.9396 745412,-3.1804114553|H,-2.5835433786,-9.4216239584,-2.1373725899|H,0.3 521998778,-7.1243718071,0.3365139258|H,0.1549515836,-5.620009448,-0.64 05685536|H,-1.8251494329,-6.6048333086,0.9070925515|H,-2.1532219559,-5 .7120303983,-0.6265223127|H,-3.4606252413,-7.9591025745,-0.305191584|H ,1.1494733292,-7.2619857328,-2.1549329639||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.0277113|RMSD=3.353e-009|RMSF=5.620e-006|Dipole=0.0265179, 0.1239623,0.1128084|PG=C02 [X(C6H8)]||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 16:43:22 2014. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_cyclohexadiene_AM1.chk" ---------------------- opt_cyclohexadiene_AM1 ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.9963485974,-8.5862328592,-1.7290081927 C,0,-0.6822972708,-8.3527665983,-2.2944528241 C,0,0.1456293176,-7.4494192448,-1.7453139629 C,0,-0.2102877955,-6.6766722728,-0.5302003507 C,0,-1.6960684263,-6.6521317719,-0.2079044075 C,0,-2.4634965659,-7.8030610102,-0.7433779394 H,0,-0.3993593785,-8.9396745412,-3.1804114553 H,0,-2.5835433786,-9.4216239584,-2.1373725899 H,0,0.3521998778,-7.1243718071,0.3365139258 H,0,0.1549515836,-5.620009448,-0.6405685536 H,0,-1.8251494329,-6.6048333086,0.9070925515 H,0,-2.1532219559,-5.7120303983,-0.6265223127 H,0,-3.4606252413,-7.9591025745,-0.305191584 H,0,1.1494733292,-7.2619857328,-2.1549329639 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3428 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3428 calculate D2E/DX2 analytically ! ! R5 R(2,7) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4833 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.1003 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.5205 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.1261 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1234 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4833 calculate D2E/DX2 analytically ! ! R12 R(5,11) 1.1234 calculate D2E/DX2 analytically ! ! R13 R(5,12) 1.1261 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.1003 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.5171 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 117.4872 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 121.9957 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5171 calculate D2E/DX2 analytically ! ! A5 A(1,2,7) 117.4872 calculate D2E/DX2 analytically ! ! A6 A(3,2,7) 121.9957 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.5156 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 121.6608 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 115.7937 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 114.6138 calculate D2E/DX2 analytically ! ! A11 A(3,4,9) 107.6697 calculate D2E/DX2 analytically ! ! A12 A(3,4,10) 109.3598 calculate D2E/DX2 analytically ! ! A13 A(5,4,9) 109.3521 calculate D2E/DX2 analytically ! ! A14 A(5,4,10) 108.8639 calculate D2E/DX2 analytically ! ! A15 A(9,4,10) 106.6883 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 114.6138 calculate D2E/DX2 analytically ! ! A17 A(4,5,11) 108.8639 calculate D2E/DX2 analytically ! ! A18 A(4,5,12) 109.3521 calculate D2E/DX2 analytically ! ! A19 A(6,5,11) 109.3598 calculate D2E/DX2 analytically ! ! A20 A(6,5,12) 107.6697 calculate D2E/DX2 analytically ! ! A21 A(11,5,12) 106.6883 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 122.5156 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 121.6608 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 115.7937 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 7.4298 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,7) -172.5227 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -172.5227 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,7) 7.5248 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.6591 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 179.5841 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -178.3906 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -0.4656 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 1.6591 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.5841 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,4) -178.3906 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,14) -0.4656 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -18.0674 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,9) 103.8353 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,10) -140.6097 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,5) 163.8941 calculate D2E/DX2 analytically ! ! D17 D(14,3,4,9) -74.2032 calculate D2E/DX2 analytically ! ! D18 D(14,3,4,10) 41.3519 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 24.9734 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,11) 147.7835 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,12) -96.0081 calculate D2E/DX2 analytically ! ! D22 D(9,4,5,6) -96.0081 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,11) 26.8021 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,12) 143.0105 calculate D2E/DX2 analytically ! ! D25 D(10,4,5,6) 147.7835 calculate D2E/DX2 analytically ! ! D26 D(10,4,5,11) -89.4063 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,12) 26.8021 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,1) -18.0674 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,13) 163.8941 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,1) -140.6097 calculate D2E/DX2 analytically ! ! D31 D(11,5,6,13) 41.3519 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,1) 103.8353 calculate D2E/DX2 analytically ! ! D33 D(12,5,6,13) -74.2032 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.996349 -8.586233 -1.729008 2 6 0 -0.682297 -8.352767 -2.294453 3 6 0 0.145629 -7.449419 -1.745314 4 6 0 -0.210288 -6.676672 -0.530200 5 6 0 -1.696068 -6.652132 -0.207904 6 6 0 -2.463497 -7.803061 -0.743378 7 1 0 -0.399359 -8.939675 -3.180411 8 1 0 -2.583543 -9.421624 -2.137373 9 1 0 0.352200 -7.124372 0.336514 10 1 0 0.154952 -5.620009 -0.640569 11 1 0 -1.825149 -6.604833 0.907093 12 1 0 -2.153222 -5.712030 -0.626522 13 1 0 -3.460625 -7.959103 -0.305192 14 1 0 1.149473 -7.261986 -2.154933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.449471 0.000000 3 C 2.425011 1.342778 0.000000 4 C 2.876382 2.478845 1.483346 0.000000 5 C 2.478845 2.876382 2.528072 1.520533 0.000000 6 C 1.342778 2.425011 2.817175 2.528072 1.483346 7 H 2.186748 1.099744 2.139481 3.490064 3.968640 8 H 1.099744 2.186748 3.389939 3.968640 3.490064 9 H 3.452405 3.082389 2.117152 1.126064 2.171360 10 H 3.822470 3.302163 2.137122 1.123440 2.163042 11 H 3.302163 3.822470 3.410653 2.163042 1.123440 12 H 3.082389 3.452405 3.091105 2.171360 1.126064 13 H 2.136505 3.439657 3.916478 3.501421 2.198021 14 H 3.439657 2.136505 1.100283 2.198021 3.501421 6 7 8 9 10 6 C 0.000000 7 H 3.389939 0.000000 8 H 2.139481 2.467968 0.000000 9 H 3.091105 4.028515 4.473932 0.000000 10 H 3.410653 4.216425 4.918541 1.804634 0.000000 11 H 2.137122 4.918541 4.216425 2.310050 2.699247 12 H 2.117152 4.473932 4.028515 3.033032 2.310050 13 H 1.100283 4.312744 2.503024 3.955527 4.319286 14 H 3.916478 2.503024 4.312744 2.619521 2.445089 11 12 13 14 11 H 0.000000 12 H 1.804634 0.000000 13 H 2.445089 2.619521 0.000000 14 H 4.319286 3.955527 5.016027 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 0.724288 1.272231 2 6 0 -0.025470 -0.724288 1.272231 3 6 0 0.025470 -1.408357 0.117889 4 6 0 0.170798 -0.740833 -1.198776 5 6 0 -0.170798 0.740833 -1.198776 6 6 0 -0.025470 1.408357 0.117889 7 1 0 -0.107287 -1.229311 2.245727 8 1 0 0.107287 1.229311 2.245727 9 1 0 1.236442 -0.878085 -1.535802 10 1 0 -0.476304 -1.262782 -1.954385 11 1 0 0.476304 1.262782 -1.954385 12 1 0 -1.236442 0.878085 -1.535802 13 1 0 0.004988 2.508008 0.096402 14 1 0 -0.004988 -2.508008 0.096402 --------------------------------------------------------------------- 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 131.7332234828 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: "\\ic.ac.uk\homes\jcw311\Y3 PHYSICAL COMP\Diels alder\opt_cyclohexadiene_AM1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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. SCF Done: E(RAM1) = 0.277112874273E-01 A.U. after 2 cycles NFock= 1 Conv=0.42D-09 -V/T= 1.0014 Range of M.O.s used for correlation: 1 32 NBasis= 32 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 32 NOA= 16 NOB= 16 NVA= 16 NVB= 16 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=876953. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. LinEq1: Iter= 0 NonCon= 24 RMS=3.10D-01 Max=3.38D+00 NDo= 24 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=5.10D-02 Max=2.06D-01 NDo= 24 LinEq1: Iter= 2 NonCon= 24 RMS=4.89D-03 Max=2.46D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.51D-04 Max=3.31D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.04D-05 Max=3.22D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.52D-06 Max=3.60D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=7.81D-07 Max=3.83D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 6 RMS=7.30D-08 Max=3.18D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=7.74D-09 Max=3.37D-08 NDo= 24 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 50.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (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 4.140047 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140047 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.154915 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.129151 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.129151 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.872727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.872727 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.912179 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.913747 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913747 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.912179 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.877234 0.000000 14 H 0.000000 0.877234 Mulliken charges: 1 1 C -0.140047 2 C -0.140047 3 C -0.154915 4 C -0.129151 5 C -0.129151 6 C -0.154915 7 H 0.127273 8 H 0.127273 9 H 0.087821 10 H 0.086253 11 H 0.086253 12 H 0.087821 13 H 0.122766 14 H 0.122766 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012773 2 C -0.012773 3 C -0.032150 4 C 0.044923 5 C 0.044923 6 C -0.032150 APT charges: 1 1 C -0.120942 2 C -0.120942 3 C -0.110700 4 C -0.043827 5 C -0.043827 6 C -0.110700 7 H 0.109508 8 H 0.109508 9 H 0.029941 10 H 0.033542 11 H 0.033542 12 H 0.029941 13 H 0.102475 14 H 0.102475 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011434 2 C -0.011434 3 C -0.008224 4 C 0.019656 5 C 0.019656 6 C -0.008224 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332234828D+02 E-N=-2.214851797512D+02 KE=-2.018625442963D+01 Symmetry A KE=-1.162023761370D+01 Symmetry B KE=-8.566016815938D+00 Exact polarizability: 23.823 -1.482 62.559 0.000 0.000 64.544 Approx polarizability: 15.863 -0.650 41.910 0.000 0.000 48.623 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.4249 -0.1884 -0.0337 0.0475 0.8136 2.9018 Low frequencies --- 99.8955 276.8509 457.6202 Diagonal vibrational polarizability: 4.5050512 0.4049060 0.4741293 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A B A Frequencies -- 99.8955 276.8509 457.6202 Red. masses -- 1.6775 2.0820 1.9360 Frc consts -- 0.0099 0.0940 0.2389 IR Inten -- 0.0716 0.0876 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 -0.01 0.12 -0.01 -0.01 0.17 -0.01 -0.01 2 6 -0.08 0.00 -0.01 0.12 -0.01 0.01 -0.17 0.01 -0.01 3 6 -0.06 0.00 -0.01 -0.18 0.00 0.00 0.12 0.00 0.01 4 6 0.14 0.03 0.02 0.05 0.01 0.03 0.00 0.00 0.00 5 6 -0.14 -0.03 0.02 0.05 0.01 -0.03 0.00 0.00 0.00 6 6 0.06 0.00 -0.01 -0.18 0.00 0.00 -0.12 0.00 0.01 7 1 -0.21 0.01 -0.02 0.18 0.01 0.02 -0.57 0.03 -0.03 8 1 0.21 -0.01 -0.02 0.18 0.01 -0.02 0.57 -0.03 -0.03 9 1 0.25 0.24 0.28 0.14 0.03 0.28 -0.07 -0.03 -0.21 10 1 0.41 -0.05 -0.15 0.25 0.01 -0.14 -0.16 -0.02 0.14 11 1 -0.41 0.05 -0.15 0.25 0.01 0.14 0.16 0.02 0.14 12 1 -0.25 -0.24 0.28 0.14 0.03 -0.28 0.07 0.03 -0.21 13 1 0.17 0.00 -0.03 -0.49 0.01 0.03 -0.19 0.00 0.02 14 1 -0.17 0.00 -0.03 -0.49 0.01 -0.03 0.19 0.00 0.02 4 5 6 B A B Frequencies -- 544.8272 601.0779 721.6913 Red. masses -- 3.6873 5.9189 1.2080 Frc consts -- 0.6449 1.2600 0.3707 IR Inten -- 4.0355 0.1194 56.9300 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.14 -0.15 0.00 -0.02 0.22 0.03 -0.04 -0.05 2 6 -0.01 -0.14 0.15 0.00 0.02 0.22 0.03 -0.04 0.05 3 6 0.03 -0.05 0.11 -0.01 0.37 -0.01 0.02 0.01 0.03 4 6 -0.06 0.17 0.18 0.03 0.04 -0.19 0.04 0.03 0.02 5 6 -0.06 0.17 -0.18 -0.03 -0.04 -0.19 0.04 0.03 -0.02 6 6 0.03 -0.05 -0.11 0.01 -0.37 -0.01 0.02 0.01 -0.03 7 1 0.11 -0.04 0.20 -0.04 -0.23 0.08 -0.34 0.01 0.04 8 1 0.11 -0.04 -0.20 0.04 0.23 0.08 -0.34 0.01 -0.04 9 1 0.03 0.30 0.35 0.02 -0.01 -0.20 -0.08 -0.14 -0.25 10 1 0.11 0.04 0.12 0.03 -0.15 -0.06 -0.25 0.08 0.21 11 1 0.11 0.04 -0.12 -0.03 0.15 -0.06 -0.25 0.08 -0.21 12 1 0.03 0.30 -0.35 -0.02 0.01 -0.20 -0.08 -0.14 0.25 13 1 0.26 -0.05 0.08 0.14 -0.36 -0.06 -0.41 0.02 0.07 14 1 0.26 -0.05 -0.08 -0.14 0.36 -0.06 -0.41 0.02 -0.07 7 8 9 B A B Frequencies -- 828.2819 836.2455 967.6324 Red. masses -- 1.3563 1.2378 1.3777 Frc consts -- 0.5482 0.5100 0.7600 IR Inten -- 31.3065 0.2190 0.2241 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.04 -0.07 0.01 -0.01 -0.08 0.00 0.00 2 6 0.05 0.03 -0.04 0.07 -0.01 -0.01 -0.08 0.00 0.00 3 6 0.06 -0.04 0.00 0.05 -0.02 0.00 0.10 0.00 0.01 4 6 -0.08 -0.01 0.01 0.05 0.00 0.01 -0.02 -0.01 -0.01 5 6 -0.08 -0.01 -0.01 -0.05 0.00 0.01 -0.02 -0.01 0.01 6 6 0.06 -0.04 0.00 -0.05 0.02 0.00 0.10 0.00 -0.01 7 1 -0.50 0.04 -0.08 -0.16 0.01 -0.02 0.42 -0.02 0.02 8 1 -0.50 0.04 0.08 0.16 -0.01 -0.02 0.42 -0.02 -0.02 9 1 0.04 0.31 0.18 -0.03 0.00 -0.20 0.01 0.19 -0.02 10 1 0.20 -0.15 -0.11 -0.11 -0.01 0.14 0.06 -0.11 0.00 11 1 0.20 -0.15 0.11 0.11 0.01 0.14 0.06 -0.11 0.00 12 1 0.04 0.31 -0.18 0.03 0.00 -0.20 0.01 0.19 0.02 13 1 -0.16 -0.03 -0.03 0.62 0.00 -0.05 -0.50 0.02 0.02 14 1 -0.16 -0.03 0.03 -0.62 0.00 -0.05 -0.50 0.02 -0.02 10 11 12 B A A Frequencies -- 973.5258 982.6795 1042.3258 Red. masses -- 4.2460 1.5341 2.1875 Frc consts -- 2.3710 0.8728 1.4002 IR Inten -- 0.9541 0.1628 0.1090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.12 0.21 0.14 -0.01 -0.01 -0.04 0.02 -0.03 2 6 -0.01 0.12 -0.21 -0.14 0.01 -0.01 0.04 -0.02 -0.03 3 6 -0.01 -0.23 0.00 0.03 0.00 0.00 -0.07 0.06 -0.07 4 6 0.04 0.10 0.16 0.05 0.02 0.02 0.06 0.13 0.13 5 6 0.04 0.10 -0.16 -0.05 -0.02 0.02 -0.06 -0.13 0.13 6 6 -0.01 -0.23 0.00 -0.03 0.00 0.00 0.07 -0.06 -0.07 7 1 0.16 0.13 -0.17 0.63 -0.01 0.04 -0.10 -0.11 -0.10 8 1 0.16 0.13 0.17 -0.63 0.01 0.04 0.10 0.11 -0.10 9 1 -0.05 -0.08 -0.01 -0.02 0.01 -0.17 -0.05 0.03 -0.15 10 1 -0.27 0.25 0.28 -0.09 0.00 0.14 -0.23 0.23 0.26 11 1 -0.27 0.25 -0.28 0.09 0.00 0.14 0.23 -0.23 0.26 12 1 -0.05 -0.08 0.01 0.02 -0.01 -0.17 0.05 -0.03 -0.15 13 1 -0.04 -0.22 -0.08 0.15 -0.01 -0.04 -0.25 -0.06 -0.38 14 1 -0.04 -0.22 0.08 -0.15 0.01 -0.04 0.25 0.06 -0.38 13 14 15 A B A Frequencies -- 1076.4003 1098.9558 1156.4239 Red. masses -- 1.9311 1.5015 2.2753 Frc consts -- 1.3183 1.0684 1.7927 IR Inten -- 1.0197 1.8347 0.0460 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.01 -0.01 0.05 0.01 0.14 0.12 2 6 -0.04 -0.02 0.00 0.01 -0.01 -0.05 -0.01 -0.14 0.12 3 6 0.11 0.04 -0.03 0.00 0.09 -0.04 -0.02 -0.13 0.02 4 6 -0.14 0.06 0.05 -0.01 -0.02 0.10 0.02 -0.01 -0.07 5 6 0.14 -0.06 0.05 -0.01 -0.02 -0.10 -0.02 0.01 -0.07 6 6 -0.11 -0.04 -0.03 0.00 0.09 0.04 0.02 0.13 0.02 7 1 0.04 -0.14 -0.06 0.01 -0.38 -0.24 0.00 -0.24 0.07 8 1 -0.04 0.14 -0.06 0.01 -0.38 0.24 0.00 0.24 0.07 9 1 0.01 0.05 0.39 0.00 -0.11 0.14 -0.02 0.05 -0.19 10 1 0.09 0.23 -0.25 -0.02 -0.35 0.32 0.05 -0.01 -0.11 11 1 -0.09 -0.23 -0.25 -0.02 -0.35 -0.32 -0.05 0.01 -0.11 12 1 -0.01 -0.05 0.39 0.00 -0.11 -0.14 0.02 -0.05 -0.19 13 1 0.26 -0.05 -0.30 0.01 0.08 0.11 -0.07 0.12 -0.56 14 1 -0.26 0.05 -0.30 0.01 0.08 -0.11 0.07 -0.12 -0.56 16 17 18 B A A Frequencies -- 1171.9956 1180.9728 1202.9377 Red. masses -- 1.1391 1.1529 1.0642 Frc consts -- 0.9218 0.9473 0.9074 IR Inten -- 3.2888 0.6179 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 2 6 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 0.00 3 6 -0.06 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.02 4 6 0.04 0.00 -0.01 -0.08 0.02 0.01 0.00 0.04 -0.02 5 6 0.04 0.00 0.01 0.08 -0.02 0.01 0.00 -0.04 -0.02 6 6 -0.06 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 7 1 0.02 0.06 0.04 0.00 0.09 0.03 0.00 0.59 0.30 8 1 0.02 0.06 -0.04 0.00 -0.09 0.03 0.00 -0.59 0.30 9 1 -0.01 0.47 -0.34 -0.03 0.44 -0.04 0.00 -0.04 -0.02 10 1 0.01 -0.30 0.22 0.07 -0.47 0.23 0.00 0.11 -0.08 11 1 0.01 -0.30 -0.22 -0.07 0.47 0.23 0.00 -0.11 -0.08 12 1 -0.01 0.47 0.34 0.03 -0.44 -0.04 0.00 0.04 -0.02 13 1 0.10 -0.02 -0.06 0.00 -0.01 -0.12 -0.01 -0.01 -0.21 14 1 0.10 -0.02 0.06 0.00 0.01 -0.12 0.01 0.01 -0.21 19 20 21 B A B Frequencies -- 1222.9975 1246.3219 1345.3030 Red. masses -- 1.0260 1.0785 1.2898 Frc consts -- 0.9042 0.9871 1.3754 IR Inten -- 0.1511 0.4623 0.1221 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.02 0.00 -0.06 0.03 2 6 0.00 0.01 -0.01 0.00 0.00 0.02 0.00 -0.06 -0.03 3 6 0.00 -0.01 -0.02 -0.01 -0.02 0.00 0.01 0.02 -0.07 4 6 -0.01 -0.01 0.00 -0.03 0.04 0.00 -0.01 0.04 -0.02 5 6 -0.01 -0.01 0.00 0.03 -0.04 0.00 -0.01 0.04 0.02 6 6 0.00 -0.01 0.02 0.01 0.02 0.00 0.01 0.02 0.07 7 1 0.01 0.33 0.15 0.00 -0.01 0.01 0.00 0.38 0.20 8 1 0.01 0.33 -0.15 0.00 0.01 0.01 0.00 0.38 -0.20 9 1 0.00 -0.08 0.04 -0.07 0.43 -0.30 0.03 -0.18 0.19 10 1 0.03 -0.15 0.06 0.01 0.31 -0.23 -0.04 -0.22 0.18 11 1 0.03 -0.15 -0.06 -0.01 -0.31 -0.23 -0.04 -0.22 -0.18 12 1 0.00 -0.08 -0.04 0.07 -0.43 -0.30 0.03 -0.18 -0.19 13 1 0.04 0.00 0.58 0.01 0.02 0.26 -0.03 0.01 -0.39 14 1 0.04 0.00 -0.58 -0.01 -0.02 0.26 -0.03 0.01 0.39 22 23 24 B A A Frequencies -- 1383.2861 1389.6769 1427.8059 Red. masses -- 1.1226 1.1473 2.8365 Frc consts -- 1.2656 1.3055 3.4069 IR Inten -- 0.2490 2.6995 0.0541 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.07 0.02 2 6 0.00 0.00 -0.01 0.00 -0.03 0.01 0.00 -0.07 0.02 3 6 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.07 -0.01 4 6 -0.02 0.05 0.05 0.02 0.00 -0.07 -0.03 0.26 -0.07 5 6 -0.02 0.05 -0.05 -0.02 0.00 -0.07 0.03 -0.26 -0.07 6 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.07 -0.01 7 1 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 -0.02 0.05 8 1 0.00 0.00 0.00 0.00 -0.01 0.04 0.01 0.02 0.05 9 1 -0.17 -0.27 -0.37 0.16 0.25 0.37 -0.04 -0.34 0.08 10 1 0.42 -0.19 -0.20 -0.42 0.16 0.23 0.11 -0.25 0.13 11 1 0.42 -0.19 0.20 0.42 -0.16 0.23 -0.11 0.25 0.13 12 1 -0.17 -0.27 0.37 -0.16 -0.25 0.37 0.04 0.34 0.08 13 1 -0.01 -0.01 -0.05 0.00 0.02 0.08 0.04 0.07 0.44 14 1 -0.01 -0.01 0.05 0.00 -0.02 0.08 -0.04 -0.07 0.44 25 26 27 B A A Frequencies -- 1456.5758 1494.9741 1844.9419 Red. masses -- 2.4875 4.2664 9.7803 Frc consts -- 3.1094 5.6180 19.6140 IR Inten -- 2.4445 0.9916 2.5557 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 -0.04 0.01 0.27 0.03 0.01 -0.34 0.31 2 6 0.00 0.06 0.04 -0.01 -0.27 0.03 -0.01 0.34 0.31 3 6 -0.01 -0.09 0.09 0.02 0.07 -0.21 0.02 -0.17 -0.39 4 6 0.00 0.12 -0.18 -0.01 -0.10 0.12 -0.01 -0.01 0.05 5 6 0.00 0.12 0.18 0.01 0.10 0.12 0.01 0.01 0.05 6 6 -0.01 -0.09 -0.09 -0.02 -0.07 -0.21 -0.02 0.17 -0.39 7 1 -0.01 -0.28 -0.12 0.00 0.29 0.30 -0.02 0.01 0.18 8 1 -0.01 -0.28 0.12 0.00 -0.29 0.30 0.02 -0.01 0.18 9 1 0.06 -0.27 0.20 -0.03 -0.03 -0.02 0.03 -0.05 0.07 10 1 0.01 -0.41 0.21 0.07 -0.06 0.02 -0.03 -0.11 0.10 11 1 0.01 -0.41 -0.21 -0.07 0.06 0.02 0.03 0.11 0.10 12 1 0.06 -0.27 -0.20 0.03 0.03 -0.02 -0.03 0.05 0.07 13 1 0.00 -0.07 0.07 0.03 -0.03 0.41 0.02 0.18 0.01 14 1 0.00 -0.07 -0.07 -0.03 0.03 0.41 -0.02 -0.18 0.01 28 29 30 B A B Frequencies -- 1856.1740 2984.9769 3006.9327 Red. masses -- 9.0677 1.0849 1.0933 Frc consts -- 18.4071 5.6952 5.8240 IR Inten -- 2.8542 0.0002 2.4706 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.21 0.35 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.21 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 0.16 0.41 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.07 -0.06 -0.01 -0.01 0.06 0.01 0.01 5 6 0.00 0.01 0.07 0.06 0.01 -0.01 0.06 0.01 -0.01 6 6 -0.02 0.16 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.26 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.02 0.26 0.09 0.00 0.00 0.00 0.00 0.00 0.00 9 1 -0.02 0.03 -0.05 0.54 -0.07 -0.19 -0.52 0.08 0.18 10 1 0.05 0.05 -0.08 0.22 0.19 0.29 -0.23 -0.21 -0.30 11 1 0.05 0.05 0.08 -0.22 -0.19 0.29 -0.23 -0.21 0.30 12 1 -0.02 0.03 0.05 -0.54 0.07 -0.19 -0.52 0.08 -0.18 13 1 0.02 0.19 0.08 0.00 0.01 0.00 0.00 0.01 0.00 14 1 0.02 0.19 -0.08 0.00 -0.01 0.00 0.00 0.01 0.00 31 32 33 A B B Frequencies -- 3074.8648 3075.9657 3178.4387 Red. masses -- 1.0481 1.0512 1.0759 Frc consts -- 5.8388 5.8598 6.4040 IR Inten -- 2.9448 0.8766 30.1843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.05 0.00 4 6 0.00 0.02 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 5 6 0.00 -0.02 0.04 0.01 -0.03 0.04 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.05 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.03 0.17 -0.34 8 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.17 0.34 9 1 0.40 -0.04 -0.11 -0.42 0.04 0.12 0.00 0.00 0.00 10 1 -0.34 -0.26 -0.38 0.33 0.25 0.37 0.00 0.00 -0.01 11 1 0.34 0.26 -0.38 0.33 0.25 -0.37 0.00 0.00 0.01 12 1 -0.40 0.04 -0.11 -0.42 0.04 -0.12 0.00 0.00 0.00 13 1 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.59 0.01 14 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.59 -0.01 34 35 36 A B A Frequencies -- 3179.7210 3189.4561 3198.0887 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4029 6.4796 6.5578 IR Inten -- 22.5369 20.1657 27.4137 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.02 0.04 0.00 -0.02 -0.05 2 6 0.00 -0.01 0.02 0.00 0.02 -0.04 0.00 0.02 -0.05 3 6 0.00 0.05 0.00 0.00 0.03 0.00 0.00 0.03 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.05 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 7 1 0.02 0.15 -0.28 -0.04 -0.27 0.53 -0.05 -0.29 0.56 8 1 -0.02 -0.15 -0.28 -0.04 -0.27 -0.53 0.05 0.29 0.56 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.01 11 1 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 -0.01 12 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.02 0.63 -0.01 -0.01 -0.38 0.01 0.01 0.32 -0.01 14 1 -0.02 -0.63 -0.01 -0.01 -0.38 -0.01 -0.01 -0.32 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 80.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 350.50661 358.33456 679.54164 X 0.00000 -0.04608 0.99894 Y 0.00000 0.99894 0.04608 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.24711 0.24171 0.12746 Rotational constants (GHZ): 5.14895 5.03647 2.65582 Zero-point vibrational energy 327638.3 (Joules/Mol) 78.30743 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.73 398.33 658.41 783.88 864.82 (Kelvin) 1038.35 1191.71 1203.17 1392.21 1400.68 1413.85 1499.67 1548.70 1581.15 1663.83 1686.24 1699.15 1730.76 1759.62 1793.18 1935.59 1990.24 1999.43 2054.29 2095.69 2150.93 2654.46 2670.62 4294.71 4326.30 4424.04 4425.62 4573.06 4574.90 4588.91 4601.33 Zero-point correction= 0.124791 (Hartree/Particle) Thermal correction to Energy= 0.130014 Thermal correction to Enthalpy= 0.130958 Thermal correction to Gibbs Free Energy= 0.096777 Sum of electronic and zero-point Energies= 0.152502 Sum of electronic and thermal Energies= 0.157726 Sum of electronic and thermal Enthalpies= 0.158670 Sum of electronic and thermal Free Energies= 0.124489 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.168 71.940 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.055 Rotational 0.889 2.981 24.571 Vibrational 79.808 13.207 8.314 Vibration 1 0.604 1.949 3.456 Vibration 2 0.678 1.716 1.553 Vibration 3 0.816 1.344 0.773 Vibration 4 0.900 1.151 0.555 Vibration 5 0.959 1.030 0.448 Q Log10(Q) Ln(Q) Total Bot 0.305960D-44 -44.514335 -102.498044 Total V=0 0.767960D+13 12.885339 29.669589 Vib (Bot) 0.207801D-56 -56.682351 -130.515937 Vib (Bot) 1 0.205447D+01 0.312699 0.720016 Vib (Bot) 2 0.695608D+00 -0.157635 -0.362968 Vib (Bot) 3 0.372410D+00 -0.428978 -0.987759 Vib (Bot) 4 0.289469D+00 -0.538398 -1.239706 Vib (Bot) 5 0.248145D+00 -0.605295 -1.393744 Vib (V=0) 0.521581D+01 0.717322 1.651695 Vib (V=0) 1 0.261443D+01 0.417378 0.961047 Vib (V=0) 2 0.135666D+01 0.132472 0.305028 Vib (V=0) 3 0.112345D+01 0.050554 0.116404 Vib (V=0) 4 0.107775D+01 0.032517 0.074873 Vib (V=0) 5 0.105819D+01 0.024564 0.056560 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.522898D+05 4.718417 10.864556 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009836 0.000005948 0.000002483 2 6 0.000011230 0.000000566 0.000003445 3 6 0.000004745 0.000003951 -0.000004253 4 6 0.000002003 0.000006676 -0.000013407 5 6 -0.000003167 -0.000012115 0.000008458 6 6 -0.000004495 -0.000002782 0.000005317 7 1 -0.000002458 0.000001137 0.000000457 8 1 0.000002693 -0.000000041 0.000000540 9 1 0.000007458 -0.000001180 0.000005451 10 1 -0.000001117 -0.000010635 -0.000000043 11 1 -0.000001374 -0.000001013 -0.000010556 12 1 -0.000006231 0.000006918 -0.000000230 13 1 0.000003899 0.000003476 -0.000002090 14 1 -0.000003349 -0.000000906 0.000004429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013407 RMS 0.000005619 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000010362 RMS 0.000003534 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00064 0.00641 0.01103 0.01716 0.02052 Eigenvalues --- 0.02788 0.02791 0.03876 0.03982 0.04102 Eigenvalues --- 0.04377 0.08614 0.08798 0.08938 0.10580 Eigenvalues --- 0.11123 0.11386 0.11609 0.11654 0.17005 Eigenvalues --- 0.17826 0.18754 0.31565 0.31686 0.32066 Eigenvalues --- 0.33178 0.35414 0.35656 0.36376 0.36814 Eigenvalues --- 0.40680 0.44333 0.46918 0.50521 0.72844 Eigenvalues --- 0.79639 Angle between quadratic step and forces= 83.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042746 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 4.16D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73910 0.00001 0.00000 0.00001 0.00001 2.73911 R2 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R3 2.07822 0.00000 0.00000 0.00000 0.00000 2.07821 R4 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R5 2.07822 0.00000 0.00000 0.00000 0.00000 2.07821 R6 2.80312 -0.00001 0.00000 -0.00002 -0.00002 2.80309 R7 2.07923 0.00000 0.00000 -0.00001 -0.00001 2.07922 R8 2.87339 0.00001 0.00000 0.00002 0.00002 2.87341 R9 2.12795 0.00001 0.00000 0.00003 0.00003 2.12798 R10 2.12299 -0.00001 0.00000 -0.00002 -0.00002 2.12297 R11 2.80312 -0.00001 0.00000 -0.00002 -0.00002 2.80309 R12 2.12299 -0.00001 0.00000 -0.00002 -0.00002 2.12297 R13 2.12795 0.00001 0.00000 0.00003 0.00003 2.12798 R14 2.07923 0.00000 0.00000 -0.00001 -0.00001 2.07922 A1 2.10342 0.00000 0.00000 0.00003 0.00003 2.10345 A2 2.05054 0.00000 0.00000 -0.00003 -0.00003 2.05051 A3 2.12923 0.00000 0.00000 0.00001 0.00001 2.12923 A4 2.10342 0.00000 0.00000 0.00003 0.00003 2.10345 A5 2.05054 0.00000 0.00000 -0.00003 -0.00003 2.05051 A6 2.12923 0.00000 0.00000 0.00001 0.00001 2.12923 A7 2.13830 0.00000 0.00000 0.00004 0.00004 2.13834 A8 2.12338 0.00000 0.00000 0.00001 0.00001 2.12339 A9 2.02098 0.00000 0.00000 -0.00005 -0.00005 2.02094 A10 2.00039 0.00000 0.00000 0.00011 0.00011 2.00049 A11 1.87919 0.00000 0.00000 -0.00001 -0.00001 1.87918 A12 1.90869 0.00000 0.00000 -0.00007 -0.00007 1.90862 A13 1.90855 0.00000 0.00000 0.00001 0.00001 1.90856 A14 1.90003 0.00000 0.00000 0.00000 0.00000 1.90004 A15 1.86206 0.00000 0.00000 -0.00005 -0.00005 1.86201 A16 2.00039 0.00000 0.00000 0.00011 0.00011 2.00049 A17 1.90003 0.00000 0.00000 0.00000 0.00000 1.90004 A18 1.90855 0.00000 0.00000 0.00001 0.00001 1.90856 A19 1.90869 0.00000 0.00000 -0.00007 -0.00007 1.90862 A20 1.87919 0.00000 0.00000 -0.00001 -0.00001 1.87918 A21 1.86206 0.00000 0.00000 -0.00005 -0.00005 1.86201 A22 2.13830 0.00000 0.00000 0.00004 0.00004 2.13834 A23 2.12338 0.00000 0.00000 0.00001 0.00001 2.12339 A24 2.02098 0.00000 0.00000 -0.00005 -0.00005 2.02094 D1 0.12967 0.00000 0.00000 -0.00032 -0.00032 0.12935 D2 -3.01109 0.00000 0.00000 -0.00028 -0.00028 -3.01137 D3 -3.01109 0.00000 0.00000 -0.00028 -0.00028 -3.01137 D4 0.13133 0.00000 0.00000 -0.00023 -0.00023 0.13110 D5 0.02896 0.00000 0.00000 -0.00001 -0.00001 0.02894 D6 3.13433 0.00000 0.00000 -0.00002 -0.00002 3.13432 D7 -3.11350 0.00000 0.00000 -0.00006 -0.00006 -3.11356 D8 -0.00813 0.00000 0.00000 -0.00006 -0.00006 -0.00819 D9 0.02896 0.00000 0.00000 -0.00001 -0.00001 0.02894 D10 3.13433 0.00000 0.00000 -0.00002 -0.00002 3.13432 D11 -3.11350 0.00000 0.00000 -0.00006 -0.00006 -3.11356 D12 -0.00813 0.00000 0.00000 -0.00006 -0.00006 -0.00819 D13 -0.31534 0.00000 0.00000 0.00063 0.00063 -0.31471 D14 1.81227 0.00000 0.00000 0.00070 0.00070 1.81296 D15 -2.45410 0.00000 0.00000 0.00060 0.00060 -2.45351 D16 2.86049 0.00000 0.00000 0.00063 0.00063 2.86112 D17 -1.29509 0.00000 0.00000 0.00070 0.00070 -1.29439 D18 0.72173 0.00000 0.00000 0.00060 0.00060 0.72232 D19 0.43587 0.00000 0.00000 -0.00088 -0.00088 0.43498 D20 2.57931 0.00000 0.00000 -0.00089 -0.00089 2.57842 D21 -1.67566 0.00000 0.00000 -0.00094 -0.00094 -1.67660 D22 -1.67566 0.00000 0.00000 -0.00094 -0.00094 -1.67660 D23 0.46778 0.00000 0.00000 -0.00095 -0.00095 0.46683 D24 2.49600 0.00000 0.00000 -0.00101 -0.00101 2.49500 D25 2.57931 0.00000 0.00000 -0.00089 -0.00089 2.57842 D26 -1.56043 0.00000 0.00000 -0.00090 -0.00090 -1.56134 D27 0.46778 0.00000 0.00000 -0.00095 -0.00095 0.46683 D28 -0.31534 0.00000 0.00000 0.00063 0.00063 -0.31471 D29 2.86049 0.00000 0.00000 0.00063 0.00063 2.86112 D30 -2.45410 0.00000 0.00000 0.00060 0.00060 -2.45351 D31 0.72173 0.00000 0.00000 0.00060 0.00060 0.72232 D32 1.81227 0.00000 0.00000 0.00070 0.00070 1.81296 D33 -1.29509 0.00000 0.00000 0.00070 0.00070 -1.29439 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001488 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-5.944248D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4495 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0997 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R5 R(2,7) 1.0997 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4833 -DE/DX = 0.0 ! ! R7 R(3,14) 1.1003 -DE/DX = 0.0 ! ! R8 R(4,5) 1.5205 -DE/DX = 0.0 ! ! R9 R(4,9) 1.1261 -DE/DX = 0.0 ! ! R10 R(4,10) 1.1234 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4833 -DE/DX = 0.0 ! ! R12 R(5,11) 1.1234 -DE/DX = 0.0 ! ! R13 R(5,12) 1.1261 -DE/DX = 0.0 ! ! R14 R(6,13) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.5171 -DE/DX = 0.0 ! ! A2 A(2,1,8) 117.4872 -DE/DX = 0.0 ! ! A3 A(6,1,8) 121.9957 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5171 -DE/DX = 0.0 ! ! A5 A(1,2,7) 117.4872 -DE/DX = 0.0 ! ! A6 A(3,2,7) 121.9957 -DE/DX = 0.0 ! ! A7 A(2,3,4) 122.5156 -DE/DX = 0.0 ! ! A8 A(2,3,14) 121.6608 -DE/DX = 0.0 ! ! A9 A(4,3,14) 115.7937 -DE/DX = 0.0 ! ! A10 A(3,4,5) 114.6138 -DE/DX = 0.0 ! ! A11 A(3,4,9) 107.6697 -DE/DX = 0.0 ! ! A12 A(3,4,10) 109.3598 -DE/DX = 0.0 ! ! A13 A(5,4,9) 109.3521 -DE/DX = 0.0 ! ! A14 A(5,4,10) 108.8639 -DE/DX = 0.0 ! ! A15 A(9,4,10) 106.6883 -DE/DX = 0.0 ! ! A16 A(4,5,6) 114.6138 -DE/DX = 0.0 ! ! A17 A(4,5,11) 108.8639 -DE/DX = 0.0 ! ! A18 A(4,5,12) 109.3521 -DE/DX = 0.0 ! ! A19 A(6,5,11) 109.3598 -DE/DX = 0.0 ! ! A20 A(6,5,12) 107.6697 -DE/DX = 0.0 ! ! A21 A(11,5,12) 106.6883 -DE/DX = 0.0 ! ! A22 A(1,6,5) 122.5156 -DE/DX = 0.0 ! ! A23 A(1,6,13) 121.6608 -DE/DX = 0.0 ! ! A24 A(5,6,13) 115.7937 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 7.4298 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -172.5227 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -172.5227 -DE/DX = 0.0 ! ! D4 D(8,1,2,7) 7.5248 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.6591 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 179.5841 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -178.3906 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -0.4656 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 1.6591 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.5841 -DE/DX = 0.0 ! ! D11 D(7,2,3,4) -178.3906 -DE/DX = 0.0 ! ! D12 D(7,2,3,14) -0.4656 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -18.0674 -DE/DX = 0.0 ! ! D14 D(2,3,4,9) 103.8353 -DE/DX = 0.0 ! ! D15 D(2,3,4,10) -140.6097 -DE/DX = 0.0 ! ! D16 D(14,3,4,5) 163.8941 -DE/DX = 0.0 ! ! D17 D(14,3,4,9) -74.2032 -DE/DX = 0.0 ! ! D18 D(14,3,4,10) 41.3519 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 24.9734 -DE/DX = 0.0 ! ! D20 D(3,4,5,11) 147.7835 -DE/DX = 0.0 ! ! D21 D(3,4,5,12) -96.0081 -DE/DX = 0.0 ! ! D22 D(9,4,5,6) -96.0081 -DE/DX = 0.0 ! ! D23 D(9,4,5,11) 26.8021 -DE/DX = 0.0 ! ! D24 D(9,4,5,12) 143.0105 -DE/DX = 0.0 ! ! D25 D(10,4,5,6) 147.7835 -DE/DX = 0.0 ! ! D26 D(10,4,5,11) -89.4063 -DE/DX = 0.0 ! ! D27 D(10,4,5,12) 26.8021 -DE/DX = 0.0 ! ! D28 D(4,5,6,1) -18.0674 -DE/DX = 0.0 ! ! D29 D(4,5,6,13) 163.8941 -DE/DX = 0.0 ! ! D30 D(11,5,6,1) -140.6097 -DE/DX = 0.0 ! ! D31 D(11,5,6,13) 41.3519 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) 103.8353 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) -74.2032 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RAM1|ZDO|C6H8|JCW311|13-Mar-2014|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||opt_c yclohexadiene_AM1||0,1|C,-1.9963485974,-8.5862328592,-1.7290081927|C,- 0.6822972708,-8.3527665983,-2.2944528241|C,0.1456293176,-7.4494192448, -1.7453139629|C,-0.2102877955,-6.6766722728,-0.5302003507|C,-1.6960684 263,-6.6521317719,-0.2079044075|C,-2.4634965659,-7.8030610102,-0.74337 79394|H,-0.3993593785,-8.9396745412,-3.1804114553|H,-2.5835433786,-9.4 216239584,-2.1373725899|H,0.3521998778,-7.1243718071,0.3365139258|H,0. 1549515836,-5.620009448,-0.6405685536|H,-1.8251494329,-6.6048333086,0. 9070925515|H,-2.1532219559,-5.7120303983,-0.6265223127|H,-3.4606252413 ,-7.9591025745,-0.305191584|H,1.1494733292,-7.2619857328,-2.1549329639 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,0.00017921,-0.00166122,-0.00212638,-0.00027610,-0.00033370,-0.0003216 1,-0.00109870,0.00116530,-0.00084446,-0.00051164,0.00010770,0.00007839 ,0.00000711,-0.00005133,-0.00032909,0.00042004,-0.00042403,-0.00011935 ,0.00071573,-0.00004301,-0.00009596,-0.00006328,0.00007519,0.00006956, -0.00018700,0.00038872,-0.00043575,-0.11048508,-0.00583197,0.08609136| |0.00000984,-0.00000595,-0.00000248,-0.00001123,-0.00000057,-0.0000034 5,-0.00000474,-0.00000395,0.00000425,-0.00000200,-0.00000668,0.0000134 1,0.00000317,0.00001212,-0.00000846,0.00000449,0.00000278,-0.00000532, 0.00000246,-0.00000114,-0.00000046,-0.00000269,0.00000004,-0.00000054, -0.00000746,0.00000118,-0.00000545,0.00000112,0.00001063,0.00000004,0. 00000137,0.00000101,0.00001056,0.00000623,-0.00000692,0.00000023,-0.00 000390,-0.00000348,0.00000209,0.00000335,0.00000091,-0.00000443|||@ I MET A TRAVELLER FROM AN ANTIQUE LAND WHO SAID... TWO VAST AND TRUNKLESS LEGS OF STONE STAND IN THE DESERT..... NEAR THEM, ON THE SAND, HALF SUNK, A SHATTERED VISAGE LIES, WHOSE FROWN, AND WRINKLED LIP, AND SNEER OF COLD COMMAND TELL THAT ITS SCULPTOR WELL THOSE PASSIONS READ WHICH YET SURVIVE, STAMPED ON THESE LIFELESS THINGS THE HAND THAT MOCKED THEM, AND THE HEART THAT FED- AND ON THE PEDESTAL THESE WORDS APPEAR MY NAME IS OZYMANDIAS, KING OF KINGS-- LOOK ON MY WORKS YE MIGHTY AND DESPAIR. NOTHING BESIDE REMAINS, ROUND THE DECAY OF THAT COLOSSAL WRECK, BOUNDLESS AND BARE THE LONE AND LEVEL SANDS STRETCH FAR AWAY. SHELLEY Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 16:43:27 2014.