Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5916. 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 10-Dec-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Cycl ohexa-13-ene\SemiAM1\Opt_CyHexDiEne_SemiAM1 SA4213TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=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_CyHexDiEne_SemiAM1 SA4213TS ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.72772 -0.09282 1.2602 H 1.23133 -0.25303 2.21094 C -0.72772 0.09282 1.2602 H -1.23133 0.25303 2.21094 C -1.42601 0.04202 0.11371 H -2.50893 0.14543 0.11597 C 1.42601 -0.04202 0.11371 H 2.50893 -0.14543 0.11597 C 0.72772 0.25102 -1.19528 H 0.74177 1.34202 -1.36155 H 1.27514 -0.18916 -2.03707 C -0.72772 -0.25102 -1.19528 H -1.27514 0.18916 -2.03707 H -0.74177 -1.34202 -1.36155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0877 estimate D2E/DX2 ! ! R2 R(1,3) 1.4672 estimate D2E/DX2 ! ! R3 R(1,7) 1.3434 estimate D2E/DX2 ! ! R4 R(3,4) 1.0877 estimate D2E/DX2 ! ! R5 R(3,5) 1.3434 estimate D2E/DX2 ! ! R6 R(5,6) 1.0878 estimate D2E/DX2 ! ! R7 R(5,12) 1.5123 estimate D2E/DX2 ! ! R8 R(7,8) 1.0878 estimate D2E/DX2 ! ! R9 R(7,9) 1.5123 estimate D2E/DX2 ! ! R10 R(9,10) 1.1037 estimate D2E/DX2 ! ! R11 R(9,11) 1.0964 estimate D2E/DX2 ! ! R12 R(9,12) 1.5396 estimate D2E/DX2 ! ! R13 R(12,13) 1.0964 estimate D2E/DX2 ! ! R14 R(12,14) 1.1037 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.5481 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.7212 estimate D2E/DX2 ! ! A3 A(3,1,7) 120.72 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.5481 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.72 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.7212 estimate D2E/DX2 ! ! A7 A(3,5,6) 120.8024 estimate D2E/DX2 ! ! A8 A(3,5,12) 120.4004 estimate D2E/DX2 ! ! A9 A(6,5,12) 118.6775 estimate D2E/DX2 ! ! A10 A(1,7,8) 120.8024 estimate D2E/DX2 ! ! A11 A(1,7,9) 120.4004 estimate D2E/DX2 ! ! A12 A(8,7,9) 118.6775 estimate D2E/DX2 ! ! A13 A(7,9,10) 108.4256 estimate D2E/DX2 ! ! A14 A(7,9,11) 110.8694 estimate D2E/DX2 ! ! A15 A(7,9,12) 111.9206 estimate D2E/DX2 ! ! A16 A(10,9,11) 105.9536 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.5342 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.9428 estimate D2E/DX2 ! ! A19 A(5,12,9) 111.9206 estimate D2E/DX2 ! ! A20 A(5,12,13) 110.8694 estimate D2E/DX2 ! ! A21 A(5,12,14) 108.4256 estimate D2E/DX2 ! ! A22 A(9,12,13) 109.9428 estimate D2E/DX2 ! ! A23 A(9,12,14) 109.5342 estimate D2E/DX2 ! ! A24 A(13,12,14) 105.9536 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 11.4371 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.3815 estimate D2E/DX2 ! ! D3 D(7,1,3,4) -167.3815 estimate D2E/DX2 ! ! D4 D(7,1,3,5) 13.7998 estimate D2E/DX2 ! ! D5 D(2,1,7,8) -0.9063 estimate D2E/DX2 ! ! D6 D(2,1,7,9) -176.8764 estimate D2E/DX2 ! ! D7 D(3,1,7,8) 177.8865 estimate D2E/DX2 ! ! D8 D(3,1,7,9) 1.9164 estimate D2E/DX2 ! ! D9 D(1,3,5,6) 177.8865 estimate D2E/DX2 ! ! D10 D(1,3,5,12) 1.9164 estimate D2E/DX2 ! ! D11 D(4,3,5,6) -0.9063 estimate D2E/DX2 ! ! D12 D(4,3,5,12) -176.8764 estimate D2E/DX2 ! ! D13 D(3,5,12,9) -30.0451 estimate D2E/DX2 ! ! D14 D(3,5,12,13) -153.1996 estimate D2E/DX2 ! ! D15 D(3,5,12,14) 90.8835 estimate D2E/DX2 ! ! D16 D(6,5,12,9) 153.9002 estimate D2E/DX2 ! ! D17 D(6,5,12,13) 30.7457 estimate D2E/DX2 ! ! D18 D(6,5,12,14) -85.1712 estimate D2E/DX2 ! ! D19 D(1,7,9,10) 90.8835 estimate D2E/DX2 ! ! D20 D(1,7,9,11) -153.1996 estimate D2E/DX2 ! ! D21 D(1,7,9,12) -30.0451 estimate D2E/DX2 ! ! D22 D(8,7,9,10) -85.1712 estimate D2E/DX2 ! ! D23 D(8,7,9,11) 30.7457 estimate D2E/DX2 ! ! D24 D(8,7,9,12) 153.9002 estimate D2E/DX2 ! ! D25 D(7,9,12,5) 42.172 estimate D2E/DX2 ! ! D26 D(7,9,12,13) 165.8489 estimate D2E/DX2 ! ! D27 D(7,9,12,14) -78.1121 estimate D2E/DX2 ! ! D28 D(10,9,12,5) -78.1121 estimate D2E/DX2 ! ! D29 D(10,9,12,13) 45.5649 estimate D2E/DX2 ! ! D30 D(10,9,12,14) 161.6039 estimate D2E/DX2 ! ! D31 D(11,9,12,5) 165.8489 estimate D2E/DX2 ! ! D32 D(11,9,12,13) -70.4742 estimate D2E/DX2 ! ! D33 D(11,9,12,14) 45.5649 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727725 -0.092820 1.260198 2 1 0 1.231331 -0.253032 2.210937 3 6 0 -0.727725 0.092820 1.260198 4 1 0 -1.231331 0.253032 2.210937 5 6 0 -1.426011 0.042021 0.113706 6 1 0 -2.508928 0.145429 0.115970 7 6 0 1.426011 -0.042021 0.113706 8 1 0 2.508928 -0.145429 0.115970 9 6 0 0.727725 0.251024 -1.195285 10 1 0 0.741770 1.342019 -1.361551 11 1 0 1.275140 -0.189164 -2.037072 12 6 0 -0.727725 -0.251024 -1.195285 13 1 0 -1.275140 0.189164 -2.037072 14 1 0 -0.741770 -1.342019 -1.361551 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087746 0.000000 3 C 1.467241 2.204862 0.000000 4 H 2.204862 2.514121 1.087746 0.000000 5 C 2.443605 3.398073 1.343365 2.116790 0.000000 6 H 3.441213 4.305485 2.117714 2.456160 1.087845 7 C 1.343365 2.116790 2.443605 3.398073 2.853261 8 H 2.117714 2.456160 3.441213 4.305485 3.939403 9 C 2.479441 3.479948 2.858804 3.929408 2.528976 10 H 2.988734 3.942909 3.254763 4.223943 2.926714 11 H 3.343791 4.248715 3.868201 4.952122 3.460566 12 C 2.858804 3.929408 2.479441 3.479948 1.512262 13 H 3.868201 4.952122 3.343791 4.248715 2.161079 14 H 3.254763 4.223943 2.988734 3.942909 2.135449 6 7 8 9 10 6 H 0.000000 7 C 3.939403 0.000000 8 H 5.026280 1.087845 0.000000 9 C 3.493775 1.512262 2.247053 0.000000 10 H 3.765891 2.135449 2.741974 1.103682 0.000000 11 H 4.366545 2.161079 2.481881 1.096373 1.756512 12 C 2.247053 2.528976 3.493775 1.539605 2.173671 13 H 2.481881 3.460566 4.366545 2.173454 2.419366 14 H 2.741974 2.926714 3.765891 2.173671 3.066749 11 12 13 14 11 H 0.000000 12 C 2.173454 0.000000 13 H 2.578190 1.096373 0.000000 14 H 2.419366 1.103682 1.756512 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 0.727725 -0.092820 1.260198 2 1 0 1.231331 -0.253032 2.210937 3 6 0 -0.727725 0.092820 1.260198 4 1 0 -1.231331 0.253032 2.210937 5 6 0 -1.426011 0.042021 0.113706 6 1 0 -2.508928 0.145429 0.115970 7 6 0 1.426011 -0.042021 0.113706 8 1 0 2.508928 -0.145429 0.115970 9 6 0 0.727725 0.251024 -1.195285 10 1 0 0.741770 1.342019 -1.361551 11 1 0 1.275140 -0.189164 -2.037072 12 6 0 -0.727725 -0.251024 -1.195285 13 1 0 -1.275140 0.189164 -2.037072 14 1 0 -0.741770 -1.342019 -1.361551 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0542855 5.0412423 2.6737138 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 131.6958977252 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) (A) (B) (A) (A) (B) (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= 14 Cut=1.00D-07 Err=3.29D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.324005150025E-01 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0016 ********************************************************************** 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 -- -1.41446 -1.15503 -1.15172 -0.88154 -0.82704 Alpha occ. eigenvalues -- -0.63872 -0.63737 -0.55586 -0.54117 -0.51669 Alpha occ. eigenvalues -- -0.49224 -0.46684 -0.43238 -0.41678 -0.41653 Alpha occ. eigenvalues -- -0.32665 Alpha virt. eigenvalues -- 0.01766 0.08097 0.14138 0.14356 0.14958 Alpha virt. eigenvalues -- 0.15934 0.16249 0.16418 0.17522 0.18154 Alpha virt. eigenvalues -- 0.18560 0.18734 0.19405 0.21336 0.21366 Alpha virt. eigenvalues -- 0.22496 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140671 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.873724 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140671 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.873724 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.157425 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.874183 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.157425 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.874183 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.127085 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912028 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.914885 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.127085 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.914885 0.000000 14 H 0.000000 0.912028 Mulliken charges: 1 1 C -0.140671 2 H 0.126276 3 C -0.140671 4 H 0.126276 5 C -0.157425 6 H 0.125817 7 C -0.157425 8 H 0.125817 9 C -0.127085 10 H 0.087972 11 H 0.085115 12 C -0.127085 13 H 0.085115 14 H 0.087972 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014395 3 C -0.014395 5 C -0.031608 7 C -0.031608 9 C 0.046002 12 C 0.046002 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3579 Tot= 0.3579 N-N= 1.316958977252D+02 E-N=-2.213934030673D+02 KE=-2.019153367137D+01 Symmetry A KE=-1.160394300731D+01 Symmetry B KE=-8.587590664055D+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 -0.015510674 0.005276395 -0.007528767 2 1 0.000681313 -0.001698987 0.008502694 3 6 0.015510674 -0.005276395 -0.007528767 4 1 -0.000681313 0.001698987 0.008502694 5 6 0.019942537 -0.006713476 -0.013310020 6 1 -0.006444288 0.001074647 -0.004534177 7 6 -0.019942537 0.006713476 -0.013310020 8 1 0.006444288 -0.001074647 -0.004534177 9 6 -0.008734578 -0.013191968 0.027063450 10 1 -0.000798709 0.013684672 0.000409679 11 1 0.007283928 -0.009920461 -0.010602859 12 6 0.008734578 0.013191968 0.027063450 13 1 -0.007283928 0.009920461 -0.010602859 14 1 0.000798709 -0.013684672 0.000409679 ------------------------------------------------------------------- Cartesian Forces: Max 0.027063450 RMS 0.010951503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021008978 RMS 0.006115780 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 --- 0.00563 0.01174 0.01338 0.01547 0.01951 Eigenvalues --- 0.01982 0.02322 0.03780 0.04058 0.05443 Eigenvalues --- 0.05896 0.09167 0.09281 0.09407 0.12013 Eigenvalues --- 0.15958 0.15960 0.15996 0.15998 0.20498 Eigenvalues --- 0.20734 0.21999 0.27682 0.30027 0.30483 Eigenvalues --- 0.33278 0.33278 0.34086 0.34086 0.35063 Eigenvalues --- 0.35063 0.35074 0.35074 0.35101 0.53418 Eigenvalues --- 0.55298 RFO step: Lambda=-8.91612395D-03 EMin= 5.63431274D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02777647 RMS(Int)= 0.00046582 Iteration 2 RMS(Cart)= 0.00045975 RMS(Int)= 0.00014386 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00014386 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05554 0.00800 0.00000 0.02224 0.02224 2.07778 R2 2.77268 -0.01702 0.00000 -0.04697 -0.04697 2.72572 R3 2.53859 -0.00010 0.00000 -0.00048 -0.00046 2.53813 R4 2.05554 0.00800 0.00000 0.02224 0.02224 2.07778 R5 2.53859 -0.00010 0.00000 -0.00048 -0.00046 2.53813 R6 2.05573 0.00651 0.00000 0.01810 0.01810 2.07383 R7 2.85776 -0.02101 0.00000 -0.06510 -0.06509 2.79268 R8 2.05573 0.00651 0.00000 0.01810 0.01810 2.07383 R9 2.85776 -0.02101 0.00000 -0.06510 -0.06509 2.79268 R10 2.08566 0.01346 0.00000 0.03938 0.03938 2.12503 R11 2.07185 0.01576 0.00000 0.04506 0.04506 2.11690 R12 2.90943 -0.01454 0.00000 -0.04833 -0.04839 2.86105 R13 2.07185 0.01576 0.00000 0.04506 0.04506 2.11690 R14 2.08566 0.01346 0.00000 0.03938 0.03938 2.12503 A1 2.06905 -0.00215 0.00000 -0.01519 -0.01533 2.05373 A2 2.10698 0.00473 0.00000 0.02548 0.02535 2.13233 A3 2.10696 -0.00256 0.00000 -0.00977 -0.00986 2.09710 A4 2.06905 -0.00215 0.00000 -0.01519 -0.01533 2.05373 A5 2.10696 -0.00256 0.00000 -0.00977 -0.00986 2.09710 A6 2.10698 0.00473 0.00000 0.02548 0.02535 2.13233 A7 2.10840 0.00370 0.00000 0.02214 0.02204 2.13044 A8 2.10138 0.00179 0.00000 0.01155 0.01151 2.11289 A9 2.07131 -0.00544 0.00000 -0.03222 -0.03234 2.03897 A10 2.10840 0.00370 0.00000 0.02214 0.02204 2.13044 A11 2.10138 0.00179 0.00000 0.01155 0.01151 2.11289 A12 2.07131 -0.00544 0.00000 -0.03222 -0.03234 2.03897 A13 1.89238 -0.00109 0.00000 -0.01009 -0.00999 1.88239 A14 1.93504 -0.00055 0.00000 -0.00955 -0.00961 1.92543 A15 1.95338 0.00110 0.00000 0.00625 0.00615 1.95953 A16 1.84924 0.00213 0.00000 0.02806 0.02807 1.87731 A17 1.91173 -0.00031 0.00000 -0.00127 -0.00128 1.91045 A18 1.91886 -0.00122 0.00000 -0.01215 -0.01208 1.90678 A19 1.95338 0.00110 0.00000 0.00625 0.00615 1.95953 A20 1.93504 -0.00055 0.00000 -0.00955 -0.00961 1.92543 A21 1.89238 -0.00109 0.00000 -0.01009 -0.00999 1.88239 A22 1.91886 -0.00122 0.00000 -0.01215 -0.01208 1.90678 A23 1.91173 -0.00031 0.00000 -0.00127 -0.00128 1.91045 A24 1.84924 0.00213 0.00000 0.02806 0.02807 1.87731 D1 0.19961 0.00084 0.00000 0.03315 0.03285 0.23247 D2 -2.92136 -0.00016 0.00000 0.00436 0.00438 -2.91698 D3 -2.92136 -0.00016 0.00000 0.00436 0.00438 -2.91698 D4 0.24085 -0.00116 0.00000 -0.02443 -0.02409 0.21676 D5 -0.01582 0.00000 0.00000 0.00536 0.00547 -0.01035 D6 -3.08708 -0.00057 0.00000 -0.01798 -0.01837 -3.10544 D7 3.10471 0.00094 0.00000 0.03429 0.03476 3.13946 D8 0.03345 0.00037 0.00000 0.01094 0.01092 0.04437 D9 3.10471 0.00094 0.00000 0.03429 0.03476 3.13946 D10 0.03345 0.00037 0.00000 0.01094 0.01092 0.04437 D11 -0.01582 0.00000 0.00000 0.00536 0.00547 -0.01035 D12 -3.08708 -0.00057 0.00000 -0.01798 -0.01837 -3.10544 D13 -0.52439 0.00032 0.00000 0.00985 0.00980 -0.51459 D14 -2.67384 0.00152 0.00000 0.02807 0.02799 -2.64585 D15 1.58622 -0.00010 0.00000 0.00545 0.00536 1.59158 D16 2.68606 -0.00060 0.00000 -0.01513 -0.01491 2.67116 D17 0.53661 0.00060 0.00000 0.00309 0.00328 0.53990 D18 -1.48652 -0.00102 0.00000 -0.01953 -0.01934 -1.50586 D19 1.58622 -0.00010 0.00000 0.00545 0.00536 1.59158 D20 -2.67384 0.00152 0.00000 0.02807 0.02799 -2.64585 D21 -0.52439 0.00032 0.00000 0.00985 0.00980 -0.51459 D22 -1.48652 -0.00102 0.00000 -0.01953 -0.01934 -1.50586 D23 0.53661 0.00060 0.00000 0.00309 0.00328 0.53990 D24 2.68606 -0.00060 0.00000 -0.01513 -0.01491 2.67116 D25 0.73604 -0.00032 0.00000 -0.02036 -0.02026 0.71578 D26 2.89461 -0.00115 0.00000 -0.03706 -0.03700 2.85761 D27 -1.36331 0.00055 0.00000 -0.01086 -0.01080 -1.37411 D28 -1.36331 0.00055 0.00000 -0.01086 -0.01080 -1.37411 D29 0.79526 -0.00027 0.00000 -0.02757 -0.02754 0.76772 D30 2.82052 0.00142 0.00000 -0.00136 -0.00133 2.81919 D31 2.89461 -0.00115 0.00000 -0.03706 -0.03700 2.85761 D32 -1.23001 -0.00197 0.00000 -0.05377 -0.05374 -1.28375 D33 0.79526 -0.00027 0.00000 -0.02757 -0.02754 0.76772 Item Value Threshold Converged? Maximum Force 0.021009 0.000450 NO RMS Force 0.006116 0.000300 NO Maximum Displacement 0.091283 0.001800 NO RMS Displacement 0.027969 0.001200 NO Predicted change in Energy=-4.659093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.716876 -0.078796 1.258369 2 1 0 1.212070 -0.246835 2.225568 3 6 0 -0.716876 0.078796 1.258369 4 1 0 -1.212070 0.246835 2.225568 5 6 0 -1.401261 0.027644 0.103826 6 1 0 -2.492154 0.141588 0.067665 7 6 0 1.401261 -0.027644 0.103826 8 1 0 2.492154 -0.141588 0.067665 9 6 0 0.716371 0.244666 -1.177082 10 1 0 0.732668 1.356114 -1.347263 11 1 0 1.270527 -0.235152 -2.024180 12 6 0 -0.716371 -0.244666 -1.177082 13 1 0 -1.270527 0.235152 -2.024180 14 1 0 -0.732668 -1.356114 -1.347263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099512 0.000000 3 C 1.442387 2.182279 0.000000 4 H 2.182279 2.473897 1.099512 0.000000 5 C 2.414706 3.377370 1.343119 2.141407 0.000000 6 H 3.429901 4.304497 2.138535 2.511222 1.097424 7 C 1.343119 2.141407 2.414706 3.377370 2.803067 8 H 2.138535 2.511222 3.429901 4.304497 3.897259 9 C 2.456838 3.473517 2.830748 3.911127 2.484390 10 H 2.974649 3.945174 3.243769 4.216352 2.902438 11 H 3.332582 4.250165 3.850124 4.945296 3.425773 12 C 2.830748 3.911127 2.456838 3.473517 1.477821 13 H 3.850124 4.945296 3.332582 4.250165 2.142092 14 H 3.243769 4.216352 2.974649 3.945174 2.113638 6 7 8 9 10 6 H 0.000000 7 C 3.897259 0.000000 8 H 4.992346 1.097424 0.000000 9 C 3.443059 1.477821 2.202724 0.000000 10 H 3.725127 2.113638 2.709414 1.124520 0.000000 11 H 4.321517 2.142092 2.424240 1.120218 1.810977 12 C 2.202724 2.484390 3.443059 1.514000 2.165912 13 H 2.424240 3.425773 4.321517 2.159960 2.393232 14 H 2.709414 2.902438 3.725127 2.165912 3.082758 11 12 13 14 11 H 0.000000 12 C 2.159960 0.000000 13 H 2.584209 1.120218 0.000000 14 H 2.393232 1.124520 1.810977 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 0.716752 -0.079914 1.256893 2 1 0 1.211683 -0.248726 2.224092 3 6 0 -0.716752 0.079914 1.256893 4 1 0 -1.211683 0.248726 2.224092 5 6 0 -1.401216 0.029830 0.102350 6 1 0 -2.491930 0.145475 0.066189 7 6 0 1.401216 -0.029830 0.102350 8 1 0 2.491930 -0.145475 0.066189 9 6 0 0.716752 0.243548 -1.178558 10 1 0 0.734783 1.354970 -1.348739 11 1 0 1.270158 -0.237134 -2.025655 12 6 0 -0.716752 -0.243548 -1.178558 13 1 0 -1.270158 0.237134 -2.025655 14 1 0 -0.734783 -1.354970 -1.348739 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2006266 5.1100033 2.7317932 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 132.2715280558 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Cyclohexa-13-ene\SemiAM1\Opt_CyHexDiEne_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001422 Ang= -0.16 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= 14 Cut=1.00D-07 Err=1.66D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.287329942970E-01 A.U. after 11 cycles NFock= 10 Conv=0.23D-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 0.007598603 -0.001644876 0.003107596 2 1 0.000323833 0.000132204 0.000203197 3 6 -0.007598603 0.001644876 0.003107596 4 1 -0.000323833 -0.000132204 0.000203197 5 6 -0.004769773 -0.000057050 0.004674793 6 1 -0.001418251 -0.000101359 0.000036374 7 6 0.004769773 0.000057050 0.004674793 8 1 0.001418251 0.000101359 0.000036374 9 6 0.001945211 0.000184371 -0.005552329 10 1 0.000481948 0.000950732 -0.001310817 11 1 0.000659538 -0.000141036 -0.001158814 12 6 -0.001945211 -0.000184371 -0.005552329 13 1 -0.000659538 0.000141036 -0.001158814 14 1 -0.000481948 -0.000950732 -0.001310817 ------------------------------------------------------------------- Cartesian Forces: Max 0.007598603 RMS 0.002727237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010220615 RMS 0.002242841 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= -3.67D-03 DEPred=-4.66D-03 R= 7.87D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 5.0454D-01 6.3880D-01 Trust test= 7.87D-01 RLast= 2.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00545 0.01170 0.01369 0.01577 0.01969 Eigenvalues --- 0.02000 0.02338 0.03821 0.04101 0.05468 Eigenvalues --- 0.05952 0.09191 0.09284 0.09379 0.12016 Eigenvalues --- 0.15769 0.15982 0.16000 0.16000 0.20590 Eigenvalues --- 0.20734 0.22000 0.28166 0.30010 0.30065 Eigenvalues --- 0.32231 0.33278 0.33645 0.34086 0.34865 Eigenvalues --- 0.35063 0.35069 0.35074 0.45194 0.53327 Eigenvalues --- 0.56603 RFO step: Lambda=-9.58290529D-04 EMin= 5.44836609D-03 Quartic linear search produced a step of -0.15617. Iteration 1 RMS(Cart)= 0.03241822 RMS(Int)= 0.00048215 Iteration 2 RMS(Cart)= 0.00056124 RMS(Int)= 0.00016811 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00016811 ClnCor: largest displacement from symmetrization is 4.59D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07778 0.00030 -0.00347 0.00625 0.00278 2.08055 R2 2.72572 0.01022 0.00733 0.01086 0.01833 2.74405 R3 2.53813 0.00401 0.00007 0.00546 0.00560 2.54373 R4 2.07778 0.00030 -0.00347 0.00625 0.00278 2.08055 R5 2.53813 0.00401 0.00007 0.00546 0.00560 2.54373 R6 2.07383 0.00140 -0.00283 0.00784 0.00501 2.07884 R7 2.79268 0.00884 0.01016 0.00836 0.01847 2.81115 R8 2.07383 0.00140 -0.00283 0.00784 0.00501 2.07884 R9 2.79268 0.00884 0.01016 0.00836 0.01847 2.81115 R10 2.12503 0.00115 -0.00615 0.01268 0.00653 2.13156 R11 2.11690 0.00126 -0.00704 0.01431 0.00727 2.12417 R12 2.86105 0.00685 0.00756 0.00943 0.01683 2.87788 R13 2.11690 0.00126 -0.00704 0.01431 0.00727 2.12417 R14 2.12503 0.00115 -0.00615 0.01268 0.00653 2.13156 A1 2.05373 0.00012 0.00239 -0.00497 -0.00248 2.05125 A2 2.13233 -0.00027 -0.00396 0.00340 -0.00045 2.13188 A3 2.09710 0.00015 0.00154 0.00149 0.00286 2.09995 A4 2.05373 0.00012 0.00239 -0.00497 -0.00248 2.05125 A5 2.09710 0.00015 0.00154 0.00149 0.00286 2.09995 A6 2.13233 -0.00027 -0.00396 0.00340 -0.00045 2.13188 A7 2.13044 -0.00002 -0.00344 0.00245 -0.00084 2.12961 A8 2.11289 -0.00002 -0.00180 0.00944 0.00726 2.12015 A9 2.03897 0.00006 0.00505 -0.01110 -0.00589 2.03308 A10 2.13044 -0.00002 -0.00344 0.00245 -0.00084 2.12961 A11 2.11289 -0.00002 -0.00180 0.00944 0.00726 2.12015 A12 2.03897 0.00006 0.00505 -0.01110 -0.00589 2.03308 A13 1.88239 -0.00014 0.00156 -0.00374 -0.00195 1.88044 A14 1.92543 0.00034 0.00150 -0.00184 -0.00017 1.92526 A15 1.95953 0.00021 -0.00096 0.01354 0.01188 1.97141 A16 1.87731 -0.00049 -0.00438 -0.00154 -0.00603 1.87128 A17 1.91045 -0.00019 0.00020 -0.00417 -0.00386 1.90659 A18 1.90678 0.00022 0.00189 -0.00288 -0.00077 1.90601 A19 1.95953 0.00021 -0.00096 0.01354 0.01188 1.97141 A20 1.92543 0.00034 0.00150 -0.00184 -0.00017 1.92526 A21 1.88239 -0.00014 0.00156 -0.00374 -0.00195 1.88044 A22 1.90678 0.00022 0.00189 -0.00288 -0.00077 1.90601 A23 1.91045 -0.00019 0.00020 -0.00417 -0.00386 1.90659 A24 1.87731 -0.00049 -0.00438 -0.00154 -0.00603 1.87128 D1 0.23247 -0.00019 -0.00513 -0.00230 -0.00736 0.22510 D2 -2.91698 -0.00025 -0.00068 -0.01397 -0.01468 -2.93166 D3 -2.91698 -0.00025 -0.00068 -0.01397 -0.01468 -2.93166 D4 0.21676 -0.00032 0.00376 -0.02564 -0.02200 0.19476 D5 -0.01035 0.00006 -0.00085 0.00636 0.00553 -0.00482 D6 -3.10544 -0.00015 0.00287 -0.01424 -0.01137 -3.11681 D7 3.13946 0.00013 -0.00543 0.01861 0.01320 -3.13052 D8 0.04437 -0.00008 -0.00171 -0.00200 -0.00370 0.04067 D9 3.13946 0.00013 -0.00543 0.01861 0.01320 -3.13052 D10 0.04437 -0.00008 -0.00171 -0.00200 -0.00370 0.04067 D11 -0.01035 0.00006 -0.00085 0.00636 0.00553 -0.00482 D12 -3.10544 -0.00015 0.00287 -0.01424 -0.01137 -3.11681 D13 -0.51459 0.00071 -0.00153 0.05131 0.04993 -0.46466 D14 -2.64585 0.00004 -0.00437 0.04693 0.04271 -2.60314 D15 1.59158 0.00052 -0.00084 0.05198 0.05117 1.64274 D16 2.67116 0.00052 0.00233 0.03143 0.03382 2.70497 D17 0.53990 -0.00016 -0.00051 0.02705 0.02660 0.56649 D18 -1.50586 0.00032 0.00302 0.03210 0.03505 -1.47081 D19 1.59158 0.00052 -0.00084 0.05198 0.05117 1.64274 D20 -2.64585 0.00004 -0.00437 0.04693 0.04271 -2.60314 D21 -0.51459 0.00071 -0.00153 0.05131 0.04993 -0.46466 D22 -1.50586 0.00032 0.00302 0.03210 0.03505 -1.47081 D23 0.53990 -0.00016 -0.00051 0.02705 0.02660 0.56649 D24 2.67116 0.00052 0.00233 0.03143 0.03382 2.70497 D25 0.71578 -0.00101 0.00316 -0.07393 -0.07081 0.64497 D26 2.85761 -0.00027 0.00578 -0.06916 -0.06344 2.79417 D27 -1.37411 -0.00084 0.00169 -0.07510 -0.07336 -1.44747 D28 -1.37411 -0.00084 0.00169 -0.07510 -0.07336 -1.44747 D29 0.76772 -0.00010 0.00430 -0.07032 -0.06599 0.70173 D30 2.81919 -0.00067 0.00021 -0.07627 -0.07592 2.74327 D31 2.85761 -0.00027 0.00578 -0.06916 -0.06344 2.79417 D32 -1.28375 0.00047 0.00839 -0.06438 -0.05607 -1.33981 D33 0.76772 -0.00010 0.00430 -0.07032 -0.06599 0.70173 Item Value Threshold Converged? Maximum Force 0.010221 0.000450 NO RMS Force 0.002243 0.000300 NO Maximum Displacement 0.101170 0.001800 NO RMS Displacement 0.032332 0.001200 NO Predicted change in Energy=-6.318235D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723238 -0.063764 1.270430 2 1 0 1.220495 -0.217685 2.240587 3 6 0 -0.723238 0.063764 1.270430 4 1 0 -1.220495 0.217685 2.240587 5 6 0 -1.410047 0.010904 0.113951 6 1 0 -2.504719 0.114545 0.080458 7 6 0 1.410047 -0.010904 0.113951 8 1 0 2.504719 -0.114545 0.080458 9 6 0 0.726260 0.228822 -1.185245 10 1 0 0.767063 1.336192 -1.395947 11 1 0 1.277016 -0.288689 -2.017332 12 6 0 -0.726260 -0.228822 -1.185245 13 1 0 -1.277016 0.288689 -2.017332 14 1 0 -0.767063 -1.336192 -1.395947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100982 0.000000 3 C 1.452088 2.190552 0.000000 4 H 2.190552 2.479511 1.100982 0.000000 5 C 2.427741 3.390367 1.346085 2.145058 0.000000 6 H 3.444929 4.318999 2.142961 2.515160 1.100077 7 C 1.346085 2.145058 2.427741 3.390367 2.820178 8 H 2.142961 2.515160 3.444929 4.318999 3.916918 9 C 2.473046 3.489980 2.856331 3.940343 2.509821 10 H 3.011870 3.980517 3.309024 4.292532 2.962429 11 H 3.341652 4.258887 3.864534 4.962243 3.442735 12 C 2.856331 3.940343 2.473046 3.489980 1.487596 13 H 3.864534 4.962243 3.341652 4.258887 2.153422 14 H 3.309024 4.292532 3.011870 3.980517 2.123178 6 7 8 9 10 6 H 0.000000 7 C 3.916918 0.000000 8 H 5.014673 1.100077 0.000000 9 C 3.471928 1.487596 2.209711 0.000000 10 H 3.791668 2.123178 2.702565 1.127975 0.000000 11 H 4.343367 2.153422 2.436864 1.124064 1.812846 12 C 2.209711 2.509821 3.471928 1.522909 2.173402 13 H 2.436864 3.442735 4.343367 2.170038 2.379420 14 H 2.702565 2.962429 3.791668 2.173402 3.081425 11 12 13 14 11 H 0.000000 12 C 2.170038 0.000000 13 H 2.618481 1.124064 0.000000 14 H 2.379420 1.127975 1.812846 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 0.723858 -0.056293 1.265767 2 1 0 1.222677 -0.205072 2.235925 3 6 0 -0.723858 0.056293 1.265767 4 1 0 -1.222677 0.205072 2.235925 5 6 0 -1.410084 -0.003656 0.109288 6 1 0 -2.505768 0.088678 0.075795 7 6 0 1.410084 0.003656 0.109288 8 1 0 2.505768 -0.088678 0.075795 9 6 0 0.723858 0.236309 -1.189908 10 1 0 0.753227 1.344040 -1.400610 11 1 0 1.279928 -0.275489 -2.021995 12 6 0 -0.723858 -0.236309 -1.189908 13 1 0 -1.279928 0.275489 -2.021995 14 1 0 -0.753227 -1.344040 -1.400610 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1413492 5.0485325 2.6870697 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 131.8079691768 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Cyclohexa-13-ene\SemiAM1\Opt_CyHexDiEne_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.000000 0.000000 -0.007693 Ang= -0.88 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (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=1.34D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.281714058631E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-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 0.000956013 -0.001182037 -0.002372005 2 1 -0.000434371 0.000634914 -0.001016242 3 6 -0.000956013 0.001182037 -0.002372005 4 1 0.000434371 -0.000634914 -0.001016242 5 6 0.002454504 0.000437390 0.001206610 6 1 0.000696310 -0.000823470 0.000076760 7 6 -0.002454504 -0.000437390 0.001206610 8 1 -0.000696310 0.000823470 0.000076760 9 6 -0.000740193 -0.000251271 0.000824093 10 1 0.000335108 -0.001629813 -0.000284443 11 1 -0.000835886 0.000569020 0.001565227 12 6 0.000740193 0.000251271 0.000824093 13 1 0.000835886 -0.000569020 0.001565227 14 1 -0.000335108 0.001629813 -0.000284443 ------------------------------------------------------------------- Cartesian Forces: Max 0.002454504 RMS 0.001113015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003901541 RMS 0.000983285 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.62D-04 DEPred=-6.32D-04 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 8.4853D-01 7.6694D-01 Trust test= 8.89D-01 RLast= 2.56D-01 DXMaxT set to 7.67D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.01166 0.01416 0.01575 0.01971 Eigenvalues --- 0.02029 0.02338 0.03751 0.04006 0.05453 Eigenvalues --- 0.05933 0.09308 0.09392 0.09525 0.12120 Eigenvalues --- 0.15836 0.15993 0.15999 0.16013 0.20827 Eigenvalues --- 0.20945 0.22000 0.28292 0.30044 0.31849 Eigenvalues --- 0.33278 0.33498 0.34086 0.34520 0.34988 Eigenvalues --- 0.35063 0.35074 0.35799 0.46466 0.53420 Eigenvalues --- 0.73849 RFO step: Lambda=-3.28229138D-04 EMin= 3.49896555D-03 Quartic linear search produced a step of -0.04871. Iteration 1 RMS(Cart)= 0.02711052 RMS(Int)= 0.00037694 Iteration 2 RMS(Cart)= 0.00044937 RMS(Int)= 0.00007799 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007799 ClnCor: largest displacement from symmetrization is 1.01D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08055 -0.00118 -0.00014 -0.00159 -0.00172 2.07883 R2 2.74405 -0.00137 -0.00089 0.00062 -0.00020 2.74385 R3 2.54373 -0.00390 -0.00027 -0.00485 -0.00508 2.53865 R4 2.08055 -0.00118 -0.00014 -0.00159 -0.00172 2.07883 R5 2.54373 -0.00390 -0.00027 -0.00485 -0.00508 2.53865 R6 2.07884 -0.00077 -0.00024 0.00017 -0.00008 2.07877 R7 2.81115 -0.00245 -0.00090 -0.00222 -0.00315 2.80800 R8 2.07884 -0.00077 -0.00024 0.00017 -0.00008 2.07877 R9 2.81115 -0.00245 -0.00090 -0.00222 -0.00315 2.80800 R10 2.13156 -0.00153 -0.00032 -0.00099 -0.00130 2.13026 R11 2.12417 -0.00183 -0.00035 -0.00128 -0.00164 2.12253 R12 2.87788 -0.00263 -0.00082 -0.00289 -0.00379 2.87409 R13 2.12417 -0.00183 -0.00035 -0.00128 -0.00164 2.12253 R14 2.13156 -0.00153 -0.00032 -0.00099 -0.00130 2.13026 A1 2.05125 0.00005 0.00012 -0.00099 -0.00085 2.05039 A2 2.13188 -0.00008 0.00002 0.00003 0.00006 2.13194 A3 2.09995 0.00003 -0.00014 0.00111 0.00089 2.10084 A4 2.05125 0.00005 0.00012 -0.00099 -0.00085 2.05039 A5 2.09995 0.00003 -0.00014 0.00111 0.00089 2.10084 A6 2.13188 -0.00008 0.00002 0.00003 0.00006 2.13194 A7 2.12961 0.00001 0.00004 -0.00094 -0.00082 2.12879 A8 2.12015 0.00005 -0.00035 0.00537 0.00484 2.12499 A9 2.03308 -0.00007 0.00029 -0.00457 -0.00420 2.02888 A10 2.12961 0.00001 0.00004 -0.00094 -0.00082 2.12879 A11 2.12015 0.00005 -0.00035 0.00537 0.00484 2.12499 A12 2.03308 -0.00007 0.00029 -0.00457 -0.00420 2.02888 A13 1.88044 0.00005 0.00010 0.00058 0.00075 1.88119 A14 1.92526 -0.00007 0.00001 -0.00421 -0.00410 1.92116 A15 1.97141 -0.00008 -0.00058 0.00932 0.00841 1.97982 A16 1.87128 -0.00014 0.00029 -0.00413 -0.00388 1.86740 A17 1.90659 0.00012 0.00019 0.00017 0.00040 1.90699 A18 1.90601 0.00011 0.00004 -0.00233 -0.00217 1.90383 A19 1.97141 -0.00008 -0.00058 0.00932 0.00841 1.97982 A20 1.92526 -0.00007 0.00001 -0.00421 -0.00410 1.92116 A21 1.88044 0.00005 0.00010 0.00058 0.00075 1.88119 A22 1.90601 0.00011 0.00004 -0.00233 -0.00217 1.90383 A23 1.90659 0.00012 0.00019 0.00017 0.00040 1.90699 A24 1.87128 -0.00014 0.00029 -0.00413 -0.00388 1.86740 D1 0.22510 -0.00048 0.00036 -0.03429 -0.03392 0.19118 D2 -2.93166 -0.00015 0.00072 -0.02353 -0.02282 -2.95448 D3 -2.93166 -0.00015 0.00072 -0.02353 -0.02282 -2.95448 D4 0.19476 0.00017 0.00107 -0.01277 -0.01172 0.18304 D5 -0.00482 0.00000 -0.00027 -0.00083 -0.00109 -0.00591 D6 -3.11681 0.00024 0.00055 0.00516 0.00571 -3.11110 D7 -3.13052 -0.00034 -0.00064 -0.01209 -0.01271 3.13995 D8 0.04067 -0.00010 0.00018 -0.00610 -0.00591 0.03476 D9 -3.13052 -0.00034 -0.00064 -0.01209 -0.01271 3.13995 D10 0.04067 -0.00010 0.00018 -0.00610 -0.00591 0.03476 D11 -0.00482 0.00000 -0.00027 -0.00083 -0.00109 -0.00591 D12 -3.11681 0.00024 0.00055 0.00516 0.00571 -3.11110 D13 -0.46466 0.00008 -0.00243 0.03959 0.03720 -0.42746 D14 -2.60314 0.00004 -0.00208 0.03912 0.03710 -2.56605 D15 1.64274 0.00022 -0.00249 0.04601 0.04352 1.68626 D16 2.70497 0.00031 -0.00165 0.04521 0.04358 2.74856 D17 0.56649 0.00027 -0.00130 0.04474 0.04348 0.60997 D18 -1.47081 0.00045 -0.00171 0.05164 0.04990 -1.42091 D19 1.64274 0.00022 -0.00249 0.04601 0.04352 1.68626 D20 -2.60314 0.00004 -0.00208 0.03912 0.03710 -2.56605 D21 -0.46466 0.00008 -0.00243 0.03959 0.03720 -0.42746 D22 -1.47081 0.00045 -0.00171 0.05164 0.04990 -1.42091 D23 0.56649 0.00027 -0.00130 0.04474 0.04348 0.60997 D24 2.70497 0.00031 -0.00165 0.04521 0.04358 2.74856 D25 0.64497 -0.00008 0.00345 -0.05403 -0.05060 0.59437 D26 2.79417 -0.00014 0.00309 -0.05472 -0.05166 2.74252 D27 -1.44747 -0.00018 0.00357 -0.06091 -0.05732 -1.50479 D28 -1.44747 -0.00018 0.00357 -0.06091 -0.05732 -1.50479 D29 0.70173 -0.00024 0.00321 -0.06159 -0.05837 0.64336 D30 2.74327 -0.00028 0.00370 -0.06778 -0.06403 2.67924 D31 2.79417 -0.00014 0.00309 -0.05472 -0.05166 2.74252 D32 -1.33981 -0.00020 0.00273 -0.05540 -0.05271 -1.39252 D33 0.70173 -0.00024 0.00321 -0.06159 -0.05837 0.64336 Item Value Threshold Converged? Maximum Force 0.003902 0.000450 NO RMS Force 0.000983 0.000300 NO Maximum Displacement 0.089895 0.001800 NO RMS Displacement 0.027102 0.001200 NO Predicted change in Energy=-1.792549D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.723814 -0.056187 1.272276 2 1 0 1.222680 -0.188345 2.243781 3 6 0 -0.723814 0.056187 1.272276 4 1 0 -1.222680 0.188345 2.243781 5 6 0 -1.409161 0.003142 0.118065 6 1 0 -2.505805 0.083922 0.087597 7 6 0 1.409161 -0.003142 0.118065 8 1 0 2.505805 -0.083922 0.087597 9 6 0 0.729772 0.213817 -1.185525 10 1 0 0.795403 1.312458 -1.429351 11 1 0 1.273568 -0.336260 -1.999941 12 6 0 -0.729772 -0.213817 -1.185525 13 1 0 -1.273568 0.336260 -1.999941 14 1 0 -0.795403 -1.312458 -1.429351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100071 0.000000 3 C 1.451984 2.189169 0.000000 4 H 2.189169 2.474204 1.100071 0.000000 5 C 2.425965 3.388500 1.343398 2.141902 0.000000 6 H 3.442896 4.315653 2.140029 2.511263 1.100037 7 C 1.343398 2.141902 2.425965 3.388500 2.818330 8 H 2.140029 2.511263 3.442896 4.315653 3.916053 9 C 2.472594 3.487812 2.859816 3.946246 2.513716 10 H 3.029373 3.990849 3.344402 4.339147 2.994814 11 H 3.329875 4.246604 3.853693 4.951327 3.434847 12 C 2.859816 3.946246 2.472594 3.487812 1.485930 13 H 3.853693 4.951327 3.329875 4.246604 2.148325 14 H 3.344402 4.339147 3.029373 3.990849 2.121791 6 7 8 9 10 6 H 0.000000 7 C 3.916053 0.000000 8 H 5.014420 1.100037 0.000000 9 C 3.479465 1.485930 2.205398 0.000000 10 H 3.835155 2.121791 2.678896 1.127285 0.000000 11 H 4.337975 2.148325 2.437191 1.123197 1.809001 12 C 2.205398 2.513716 3.479465 1.520902 2.171435 13 H 2.437191 3.434847 4.337975 2.166019 2.357790 14 H 2.678896 2.994814 3.835155 2.171435 3.069340 11 12 13 14 11 H 0.000000 12 C 2.166019 0.000000 13 H 2.634423 1.123197 0.000000 14 H 2.357790 1.127285 1.809001 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 0.724878 -0.040205 1.266322 2 1 0 1.226538 -0.161325 2.237828 3 6 0 -0.724878 0.040205 1.266322 4 1 0 -1.226538 0.161325 2.237828 5 6 0 -1.408888 -0.027947 0.112111 6 1 0 -2.507047 0.028619 0.081644 7 6 0 1.408888 0.027947 0.112111 8 1 0 2.507047 -0.028619 0.081644 9 6 0 0.724878 0.229865 -1.191479 10 1 0 0.766255 1.329687 -1.435305 11 1 0 1.280676 -0.308081 -2.005894 12 6 0 -0.724878 -0.229865 -1.191479 13 1 0 -1.280676 0.308081 -2.005894 14 1 0 -0.766255 -1.329687 -1.435305 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1471490 5.0526496 2.6811014 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 131.8284075867 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Cyclohexa-13-ene\SemiAM1\Opt_CyHexDiEne_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 0.000000 -0.006260 Ang= -0.72 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=1.37D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.279169838925E-01 A.U. after 11 cycles NFock= 10 Conv=0.26D-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 -0.000725216 -0.000114144 0.000145145 2 1 -0.000156103 0.000173598 -0.000363424 3 6 0.000725216 0.000114144 0.000145145 4 1 0.000156103 -0.000173598 -0.000363424 5 6 0.000371177 0.000050622 -0.000774796 6 1 0.000370014 -0.000352880 0.000062729 7 6 -0.000371177 -0.000050622 -0.000774796 8 1 -0.000370014 0.000352880 0.000062729 9 6 -0.000096231 0.000221266 0.000214843 10 1 0.000289261 -0.000954972 -0.000044979 11 1 -0.000301928 0.000171585 0.000760481 12 6 0.000096231 -0.000221266 0.000214843 13 1 0.000301928 -0.000171585 0.000760481 14 1 -0.000289261 0.000954972 -0.000044979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000954972 RMS 0.000411363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001102363 RMS 0.000345919 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.54D-04 DEPred=-1.79D-04 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 1.2898D+00 6.9209D-01 Trust test= 1.42D+00 RLast= 2.31D-01 DXMaxT set to 7.67D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00159 0.01162 0.01390 0.01573 0.01973 Eigenvalues --- 0.02097 0.02337 0.03707 0.03941 0.05435 Eigenvalues --- 0.05909 0.09449 0.09472 0.09586 0.12190 Eigenvalues --- 0.15879 0.15990 0.16000 0.16013 0.20990 Eigenvalues --- 0.21093 0.22000 0.28549 0.30059 0.32055 Eigenvalues --- 0.33278 0.33396 0.34086 0.34323 0.35009 Eigenvalues --- 0.35063 0.35074 0.35373 0.49234 0.53456 Eigenvalues --- 0.73663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.38067830D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.11155 -1.11155 Iteration 1 RMS(Cart)= 0.05150745 RMS(Int)= 0.00138077 Iteration 2 RMS(Cart)= 0.00160083 RMS(Int)= 0.00042964 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00042964 ClnCor: largest displacement from symmetrization is 6.62D-12 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07883 -0.00041 -0.00191 0.00063 -0.00128 2.07755 R2 2.74385 -0.00110 -0.00022 -0.00336 -0.00321 2.74065 R3 2.53865 -0.00030 -0.00564 0.00433 -0.00112 2.53754 R4 2.07883 -0.00041 -0.00191 0.00063 -0.00128 2.07755 R5 2.53865 -0.00030 -0.00564 0.00433 -0.00112 2.53754 R6 2.07877 -0.00040 -0.00008 0.00011 0.00003 2.07880 R7 2.80800 -0.00110 -0.00350 -0.00116 -0.00482 2.80318 R8 2.07877 -0.00040 -0.00008 0.00011 0.00003 2.07880 R9 2.80800 -0.00110 -0.00350 -0.00116 -0.00482 2.80318 R10 2.13026 -0.00090 -0.00145 -0.00107 -0.00252 2.12774 R11 2.12253 -0.00078 -0.00182 0.00067 -0.00115 2.12139 R12 2.87409 -0.00069 -0.00422 0.00283 -0.00179 2.87229 R13 2.12253 -0.00078 -0.00182 0.00067 -0.00115 2.12139 R14 2.13026 -0.00090 -0.00145 -0.00107 -0.00252 2.12774 A1 2.05039 0.00006 -0.00095 -0.00106 -0.00180 2.04859 A2 2.13194 0.00001 0.00007 0.00006 0.00034 2.13228 A3 2.10084 -0.00006 0.00099 0.00095 0.00147 2.10231 A4 2.05039 0.00006 -0.00095 -0.00106 -0.00180 2.04859 A5 2.10084 -0.00006 0.00099 0.00095 0.00147 2.10231 A6 2.13194 0.00001 0.00007 0.00006 0.00034 2.13228 A7 2.12879 -0.00006 -0.00091 -0.00173 -0.00216 2.12663 A8 2.12499 0.00009 0.00538 0.00484 0.00923 2.13422 A9 2.02888 -0.00003 -0.00467 -0.00301 -0.00720 2.02168 A10 2.12879 -0.00006 -0.00091 -0.00173 -0.00216 2.12663 A11 2.12499 0.00009 0.00538 0.00484 0.00923 2.13422 A12 2.02888 -0.00003 -0.00467 -0.00301 -0.00720 2.02168 A13 1.88119 -0.00012 0.00084 -0.00273 -0.00145 1.87974 A14 1.92116 -0.00008 -0.00455 -0.00427 -0.00829 1.91288 A15 1.97982 0.00001 0.00935 0.00640 0.01397 1.99379 A16 1.86740 -0.00006 -0.00431 -0.00122 -0.00577 1.86163 A17 1.90699 0.00017 0.00045 0.00236 0.00310 1.91009 A18 1.90383 0.00007 -0.00242 -0.00092 -0.00268 1.90116 A19 1.97982 0.00001 0.00935 0.00640 0.01397 1.99379 A20 1.92116 -0.00008 -0.00455 -0.00427 -0.00829 1.91288 A21 1.88119 -0.00012 0.00084 -0.00273 -0.00145 1.87974 A22 1.90383 0.00007 -0.00242 -0.00092 -0.00268 1.90116 A23 1.90699 0.00017 0.00045 0.00236 0.00310 1.91009 A24 1.86740 -0.00006 -0.00431 -0.00122 -0.00577 1.86163 D1 0.19118 -0.00011 -0.03770 -0.00126 -0.03891 0.15227 D2 -2.95448 -0.00010 -0.02537 -0.01311 -0.03849 -2.99298 D3 -2.95448 -0.00010 -0.02537 -0.01311 -0.03849 -2.99298 D4 0.18304 -0.00009 -0.01303 -0.02496 -0.03808 0.14496 D5 -0.00591 -0.00003 -0.00121 -0.00331 -0.00447 -0.01038 D6 -3.11110 0.00005 0.00634 -0.00647 -0.00015 -3.11125 D7 3.13995 -0.00004 -0.01413 0.00911 -0.00490 3.13505 D8 0.03476 0.00004 -0.00657 0.00595 -0.00058 0.03418 D9 3.13995 -0.00004 -0.01413 0.00911 -0.00490 3.13505 D10 0.03476 0.00004 -0.00657 0.00595 -0.00058 0.03418 D11 -0.00591 -0.00003 -0.00121 -0.00331 -0.00447 -0.01038 D12 -3.11110 0.00005 0.00634 -0.00647 -0.00015 -3.11125 D13 -0.42746 0.00008 0.04134 0.02850 0.07006 -0.35741 D14 -2.56605 0.00003 0.04123 0.02834 0.06988 -2.49616 D15 1.68626 0.00021 0.04837 0.03364 0.08197 1.76823 D16 2.74856 0.00015 0.04844 0.02549 0.07405 2.82261 D17 0.60997 0.00010 0.04833 0.02533 0.07388 0.68386 D18 -1.42091 0.00028 0.05547 0.03064 0.08597 -1.33494 D19 1.68626 0.00021 0.04837 0.03364 0.08197 1.76823 D20 -2.56605 0.00003 0.04123 0.02834 0.06988 -2.49616 D21 -0.42746 0.00008 0.04134 0.02850 0.07006 -0.35741 D22 -1.42091 0.00028 0.05547 0.03064 0.08597 -1.33494 D23 0.60997 0.00010 0.04833 0.02533 0.07388 0.68386 D24 2.74856 0.00015 0.04844 0.02549 0.07405 2.82261 D25 0.59437 -0.00013 -0.05625 -0.04440 -0.10068 0.49369 D26 2.74252 -0.00017 -0.05742 -0.04616 -0.10370 2.63882 D27 -1.50479 -0.00010 -0.06371 -0.04681 -0.11039 -1.61518 D28 -1.50479 -0.00010 -0.06371 -0.04681 -0.11039 -1.61518 D29 0.64336 -0.00014 -0.06488 -0.04856 -0.11341 0.52995 D30 2.67924 -0.00008 -0.07117 -0.04922 -0.12011 2.55914 D31 2.74252 -0.00017 -0.05742 -0.04616 -0.10370 2.63882 D32 -1.39252 -0.00020 -0.05859 -0.04791 -0.10671 -1.49924 D33 0.64336 -0.00014 -0.06488 -0.04856 -0.11341 0.52995 Item Value Threshold Converged? Maximum Force 0.001102 0.000450 NO RMS Force 0.000346 0.000300 NO Maximum Displacement 0.168141 0.001800 NO RMS Displacement 0.051438 0.001200 NO Predicted change in Energy=-1.567531D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724298 -0.035007 1.278472 2 1 0 1.225649 -0.133584 2.251915 3 6 0 -0.724298 0.035007 1.278472 4 1 0 -1.225649 0.133584 2.251915 5 6 0 -1.408139 -0.015863 0.123958 6 1 0 -2.506956 0.029204 0.097712 7 6 0 1.408139 0.015863 0.123958 8 1 0 2.506956 -0.029204 0.097712 9 6 0 0.736692 0.186676 -1.187682 10 1 0 0.850133 1.264617 -1.492544 11 1 0 1.267408 -0.425237 -1.964928 12 6 0 -0.736692 -0.186676 -1.187682 13 1 0 -1.267408 0.425237 -1.964928 14 1 0 -0.850133 -1.264617 -1.492544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099391 0.000000 3 C 1.450288 2.185934 0.000000 4 H 2.185934 2.465814 1.099391 0.000000 5 C 2.424987 3.388052 1.342807 2.140990 0.000000 6 H 3.440831 4.312705 2.138245 2.508631 1.100053 7 C 1.342807 2.140990 2.424987 3.388052 2.816457 8 H 2.138245 2.508631 3.440831 4.312705 3.915206 9 C 2.476129 3.488907 2.870438 3.960357 2.522246 10 H 3.063232 4.014592 3.416037 4.428214 3.058186 11 H 3.311630 4.227123 3.833844 4.930454 3.419003 12 C 2.870438 3.960357 2.476129 3.488907 1.483380 13 H 3.833844 4.930454 3.311630 4.227123 2.139584 14 H 3.416037 4.428214 3.063232 4.014592 2.117507 6 7 8 9 10 6 H 0.000000 7 C 3.915206 0.000000 8 H 5.014251 1.100053 0.000000 9 C 3.492605 1.483380 2.198335 0.000000 10 H 3.914743 2.117507 2.635896 1.125951 0.000000 11 H 4.325138 2.139584 2.438813 1.122590 1.803572 12 C 2.198335 2.522246 3.492605 1.519952 2.171914 13 H 2.438813 3.419003 4.325138 2.162739 2.326303 14 H 2.635896 3.058186 3.914743 2.171914 3.047611 11 12 13 14 11 H 0.000000 12 C 2.162739 0.000000 13 H 2.673686 1.122590 0.000000 14 H 2.326303 1.125951 1.803572 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 0.725123 0.005479 1.270261 2 1 0 1.231194 -0.064958 2.243704 3 6 0 -0.725123 -0.005479 1.270261 4 1 0 -1.231194 0.064958 2.243704 5 6 0 -1.405058 -0.094444 0.115747 6 1 0 -2.504677 -0.110785 0.089502 7 6 0 1.405058 0.094444 0.115747 8 1 0 2.504677 0.110785 0.089502 9 6 0 0.725123 0.227509 -1.195893 10 1 0 0.778214 1.310101 -1.500755 11 1 0 1.289169 -0.353824 -1.973139 12 6 0 -0.725123 -0.227509 -1.195893 13 1 0 -1.289169 0.353824 -1.973139 14 1 0 -0.778214 -1.310101 -1.500755 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1520743 5.0441764 2.6652653 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 131.7875341226 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Cyclohexa-13-ene\SemiAM1\Opt_CyHexDiEne_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999827 0.000000 0.000000 -0.018611 Ang= -2.13 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=2.44D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277355167461E-01 A.U. after 11 cycles NFock= 10 Conv=0.53D-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 -0.000434142 -0.000294880 0.000016912 2 1 0.000293136 0.000048030 0.000050366 3 6 0.000434142 0.000294880 0.000016912 4 1 -0.000293136 -0.000048030 0.000050366 5 6 -0.000364615 -0.000231667 0.000134258 6 1 -0.000028278 0.000008143 0.000225510 7 6 0.000364615 0.000231667 0.000134258 8 1 0.000028278 -0.000008143 0.000225510 9 6 -0.000011341 -0.000033424 -0.000266117 10 1 -0.000090165 0.000127863 -0.000005489 11 1 0.000140347 -0.000339273 -0.000155440 12 6 0.000011341 0.000033424 -0.000266117 13 1 -0.000140347 0.000339273 -0.000155440 14 1 0.000090165 -0.000127863 -0.000005489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434142 RMS 0.000204519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000480397 RMS 0.000146898 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= -1.81D-04 DEPred=-1.57D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 4.29D-01 DXNew= 1.2898D+00 1.2878D+00 Trust test= 1.16D+00 RLast= 4.29D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00117 0.01157 0.01395 0.01571 0.01976 Eigenvalues --- 0.02103 0.02337 0.03635 0.03821 0.05399 Eigenvalues --- 0.05866 0.09613 0.09688 0.09722 0.12304 Eigenvalues --- 0.15930 0.15988 0.16000 0.16052 0.21275 Eigenvalues --- 0.21341 0.22000 0.28661 0.30094 0.32160 Eigenvalues --- 0.33278 0.33473 0.34086 0.34647 0.35011 Eigenvalues --- 0.35063 0.35074 0.35898 0.50270 0.53527 Eigenvalues --- 0.74829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.80670389D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.19741 -0.12193 -0.07548 Iteration 1 RMS(Cart)= 0.01692970 RMS(Int)= 0.00019516 Iteration 2 RMS(Cart)= 0.00017305 RMS(Int)= 0.00013607 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013607 ClnCor: largest displacement from symmetrization is 2.67D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07755 0.00017 -0.00038 0.00077 0.00039 2.07793 R2 2.74065 0.00001 -0.00065 -0.00067 -0.00120 2.73945 R3 2.53754 0.00013 -0.00060 0.00019 -0.00035 2.53718 R4 2.07755 0.00017 -0.00038 0.00077 0.00039 2.07793 R5 2.53754 0.00013 -0.00060 0.00019 -0.00035 2.53718 R6 2.07880 0.00002 0.00000 0.00023 0.00023 2.07903 R7 2.80318 0.00048 -0.00119 0.00147 0.00023 2.80341 R8 2.07880 0.00002 0.00000 0.00023 0.00023 2.07903 R9 2.80318 0.00048 -0.00119 0.00147 0.00023 2.80341 R10 2.12774 0.00011 -0.00060 0.00073 0.00013 2.12787 R11 2.12139 0.00036 -0.00035 0.00163 0.00128 2.12266 R12 2.87229 0.00025 -0.00064 0.00096 0.00019 2.87249 R13 2.12139 0.00036 -0.00035 0.00163 0.00128 2.12266 R14 2.12774 0.00011 -0.00060 0.00073 0.00013 2.12787 A1 2.04859 0.00021 -0.00042 0.00146 0.00110 2.04969 A2 2.13228 -0.00029 0.00007 -0.00187 -0.00173 2.13055 A3 2.10231 0.00008 0.00036 0.00042 0.00063 2.10295 A4 2.04859 0.00021 -0.00042 0.00146 0.00110 2.04969 A5 2.10231 0.00008 0.00036 0.00042 0.00063 2.10295 A6 2.13228 -0.00029 0.00007 -0.00187 -0.00173 2.13055 A7 2.12663 -0.00021 -0.00049 -0.00183 -0.00216 2.12447 A8 2.13422 -0.00004 0.00219 0.00079 0.00266 2.13688 A9 2.02168 0.00025 -0.00174 0.00117 -0.00042 2.02126 A10 2.12663 -0.00021 -0.00049 -0.00183 -0.00216 2.12447 A11 2.13422 -0.00004 0.00219 0.00079 0.00266 2.13688 A12 2.02168 0.00025 -0.00174 0.00117 -0.00042 2.02126 A13 1.87974 0.00001 -0.00023 -0.00035 -0.00043 1.87931 A14 1.91288 0.00002 -0.00195 -0.00060 -0.00238 1.91050 A15 1.99379 -0.00002 0.00339 0.00123 0.00406 1.99785 A16 1.86163 0.00008 -0.00143 0.00159 0.00008 1.86171 A17 1.91009 -0.00009 0.00064 -0.00153 -0.00078 1.90931 A18 1.90116 0.00001 -0.00069 -0.00030 -0.00079 1.90037 A19 1.99379 -0.00002 0.00339 0.00123 0.00406 1.99785 A20 1.91288 0.00002 -0.00195 -0.00060 -0.00238 1.91050 A21 1.87974 0.00001 -0.00023 -0.00035 -0.00043 1.87931 A22 1.90116 0.00001 -0.00069 -0.00030 -0.00079 1.90037 A23 1.91009 -0.00009 0.00064 -0.00153 -0.00078 1.90931 A24 1.86163 0.00008 -0.00143 0.00159 0.00008 1.86171 D1 0.15227 -0.00007 -0.01024 -0.00460 -0.01483 0.13744 D2 -2.99298 -0.00001 -0.00932 -0.00199 -0.01133 -3.00430 D3 -2.99298 -0.00001 -0.00932 -0.00199 -0.01133 -3.00430 D4 0.14496 0.00005 -0.00840 0.00061 -0.00782 0.13713 D5 -0.01038 0.00004 -0.00096 0.00289 0.00194 -0.00844 D6 -3.11125 0.00000 0.00040 -0.00104 -0.00066 -3.11191 D7 3.13505 -0.00002 -0.00193 0.00015 -0.00174 3.13332 D8 0.03418 -0.00006 -0.00056 -0.00378 -0.00433 0.02984 D9 3.13505 -0.00002 -0.00193 0.00015 -0.00174 3.13332 D10 0.03418 -0.00006 -0.00056 -0.00378 -0.00433 0.02984 D11 -0.01038 0.00004 -0.00096 0.00289 0.00194 -0.00844 D12 -3.11125 0.00000 0.00040 -0.00104 -0.00066 -3.11191 D13 -0.35741 0.00009 0.01664 0.00937 0.02608 -0.33133 D14 -2.49616 0.00007 0.01660 0.00935 0.02604 -2.47012 D15 1.76823 -0.00003 0.01947 0.00797 0.02742 1.79565 D16 2.82261 0.00006 0.01791 0.00572 0.02367 2.84628 D17 0.68386 0.00005 0.01787 0.00570 0.02363 0.70749 D18 -1.33494 -0.00006 0.02074 0.00432 0.02502 -1.30992 D19 1.76823 -0.00003 0.01947 0.00797 0.02742 1.79565 D20 -2.49616 0.00007 0.01660 0.00935 0.02604 -2.47012 D21 -0.35741 0.00009 0.01664 0.00937 0.02608 -0.33133 D22 -1.33494 -0.00006 0.02074 0.00432 0.02502 -1.30992 D23 0.68386 0.00005 0.01787 0.00570 0.02363 0.70749 D24 2.82261 0.00006 0.01791 0.00572 0.02367 2.84628 D25 0.49369 -0.00012 -0.02370 -0.01166 -0.03537 0.45832 D26 2.63882 -0.00010 -0.02437 -0.01181 -0.03622 2.60259 D27 -1.61518 -0.00004 -0.02612 -0.01093 -0.03700 -1.65218 D28 -1.61518 -0.00004 -0.02612 -0.01093 -0.03700 -1.65218 D29 0.52995 -0.00003 -0.02679 -0.01108 -0.03786 0.49209 D30 2.55914 0.00003 -0.02854 -0.01019 -0.03864 2.52050 D31 2.63882 -0.00010 -0.02437 -0.01181 -0.03622 2.60259 D32 -1.49924 -0.00008 -0.02505 -0.01196 -0.03708 -1.53632 D33 0.52995 -0.00003 -0.02679 -0.01108 -0.03786 0.49209 Item Value Threshold Converged? Maximum Force 0.000480 0.000450 NO RMS Force 0.000147 0.000300 YES Maximum Displacement 0.056965 0.001800 NO RMS Displacement 0.016920 0.001200 NO Predicted change in Energy=-1.641388D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724248 -0.028954 1.280208 2 1 0 1.227860 -0.116152 2.253800 3 6 0 -0.724248 0.028954 1.280208 4 1 0 -1.227860 0.116152 2.253800 5 6 0 -1.408097 -0.023039 0.125966 6 1 0 -2.507485 0.011553 0.102858 7 6 0 1.408097 0.023039 0.125966 8 1 0 2.507485 -0.011553 0.102858 9 6 0 0.738975 0.177647 -1.189002 10 1 0 0.866171 1.248348 -1.513563 11 1 0 1.265041 -0.455381 -1.953366 12 6 0 -0.738975 -0.177647 -1.189002 13 1 0 -1.265041 0.455381 -1.953366 14 1 0 -0.866171 -1.248348 -1.513563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099595 0.000000 3 C 1.449653 2.186244 0.000000 4 H 2.186244 2.466682 1.099595 0.000000 5 C 2.424708 3.388896 1.342620 2.139985 0.000000 6 H 3.439752 4.312269 2.136911 2.504982 1.100174 7 C 1.342620 2.139985 2.424708 3.388896 2.816572 8 H 2.136911 2.504982 3.439752 4.312269 3.915668 9 C 2.477882 3.489730 2.874044 3.965489 2.525734 10 H 3.075192 4.023147 3.438243 4.456441 3.078438 11 H 3.306101 4.220984 3.827252 4.923561 3.414120 12 C 2.874044 3.965489 2.477882 3.489730 1.483500 13 H 3.827252 4.923561 3.306101 4.220984 2.138451 14 H 3.438243 4.456441 3.075192 4.023147 2.117339 6 7 8 9 10 6 H 0.000000 7 C 3.915668 0.000000 8 H 5.015023 1.100174 0.000000 9 C 3.497998 1.483500 2.198256 0.000000 10 H 3.940055 2.117339 2.625658 1.126020 0.000000 11 H 4.321810 2.138451 2.443094 1.123265 1.804223 12 C 2.198256 2.525734 3.497998 1.520055 2.171473 13 H 2.443094 3.414120 4.321810 2.162746 2.316093 14 H 2.625658 3.078438 3.940055 2.171473 3.038833 11 12 13 14 11 H 0.000000 12 C 2.162746 0.000000 13 H 2.689016 1.123265 0.000000 14 H 2.316093 1.126020 1.804223 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 0.724474 0.022614 1.271446 2 1 0 1.233011 -0.028558 2.245038 3 6 0 -0.724474 -0.022614 1.271446 4 1 0 -1.233011 0.028558 2.245038 5 6 0 -1.402896 -0.123096 0.117204 6 1 0 -2.501961 -0.166758 0.094096 7 6 0 1.402896 0.123096 0.117204 8 1 0 2.501961 0.166758 0.094096 9 6 0 0.724474 0.229738 -1.197764 10 1 0 0.775222 1.306774 -1.522325 11 1 0 1.294217 -0.364285 -1.962128 12 6 0 -0.724474 -0.229738 -1.197764 13 1 0 -1.294217 0.364285 -1.962128 14 1 0 -0.775222 -1.306774 -1.522325 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1512726 5.0390729 2.6595935 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 131.7561551391 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Cyclohexa-13-ene\SemiAM1\Opt_CyHexDiEne_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.000000 0.000000 -0.008263 Ang= -0.95 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=8.30D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277150335714E-01 A.U. after 10 cycles NFock= 9 Conv=0.59D-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 -0.000151670 0.000084119 0.000187150 2 1 0.000131776 -0.000030819 0.000026150 3 6 0.000151670 -0.000084119 0.000187150 4 1 -0.000131776 0.000030819 0.000026150 5 6 -0.000264195 -0.000071261 -0.000234907 6 1 -0.000028320 0.000025447 0.000059301 7 6 0.000264195 0.000071261 -0.000234907 8 1 0.000028320 -0.000025447 0.000059301 9 6 0.000218629 -0.000038788 -0.000070672 10 1 -0.000033473 0.000059805 0.000002519 11 1 0.000031937 -0.000083318 0.000030460 12 6 -0.000218629 0.000038788 -0.000070672 13 1 -0.000031937 0.000083318 0.000030460 14 1 0.000033473 -0.000059805 0.000002519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264195 RMS 0.000116908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295029 RMS 0.000077392 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 4 5 6 DE= -2.05D-05 DEPred=-1.64D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 2.1658D+00 4.3197D-01 Trust test= 1.25D+00 RLast= 1.44D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00082 0.01155 0.01395 0.01568 0.01975 Eigenvalues --- 0.02186 0.02335 0.03616 0.03783 0.05394 Eigenvalues --- 0.05818 0.09648 0.09739 0.09758 0.12335 Eigenvalues --- 0.15638 0.15989 0.15994 0.16000 0.21374 Eigenvalues --- 0.21446 0.22000 0.28794 0.30105 0.32625 Eigenvalues --- 0.33278 0.33485 0.34086 0.34907 0.35008 Eigenvalues --- 0.35063 0.35074 0.36119 0.50388 0.53550 Eigenvalues --- 0.74655 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.41437722D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.39483 -0.27674 -0.24003 0.12194 Iteration 1 RMS(Cart)= 0.00988018 RMS(Int)= 0.00005692 Iteration 2 RMS(Cart)= 0.00005930 RMS(Int)= 0.00003023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003023 ClnCor: largest displacement from symmetrization is 1.23D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07793 0.00009 0.00021 0.00006 0.00027 2.07821 R2 2.73945 0.00018 -0.00083 0.00081 0.00001 2.73946 R3 2.53718 0.00029 0.00035 -0.00013 0.00023 2.53741 R4 2.07793 0.00009 0.00021 0.00006 0.00027 2.07821 R5 2.53718 0.00029 0.00035 -0.00013 0.00023 2.53741 R6 2.07903 0.00003 0.00010 0.00007 0.00017 2.07920 R7 2.80341 0.00007 -0.00010 -0.00034 -0.00044 2.80297 R8 2.07903 0.00003 0.00010 0.00007 0.00017 2.07920 R9 2.80341 0.00007 -0.00010 -0.00034 -0.00044 2.80297 R10 2.12787 0.00005 -0.00009 0.00017 0.00008 2.12795 R11 2.12266 0.00004 0.00057 -0.00025 0.00032 2.12298 R12 2.87249 0.00030 0.00033 0.00055 0.00085 2.87334 R13 2.12266 0.00004 0.00057 -0.00025 0.00032 2.12298 R14 2.12787 0.00005 -0.00009 0.00017 0.00008 2.12795 A1 2.04969 0.00010 0.00033 0.00048 0.00083 2.05052 A2 2.13055 -0.00012 -0.00065 -0.00066 -0.00129 2.12926 A3 2.10295 0.00002 0.00032 0.00018 0.00046 2.10340 A4 2.04969 0.00010 0.00033 0.00048 0.00083 2.05052 A5 2.10295 0.00002 0.00032 0.00018 0.00046 2.10340 A6 2.13055 -0.00012 -0.00065 -0.00066 -0.00129 2.12926 A7 2.12447 -0.00004 -0.00101 0.00001 -0.00096 2.12351 A8 2.13688 -0.00006 0.00155 -0.00027 0.00121 2.13809 A9 2.02126 0.00009 -0.00050 0.00026 -0.00021 2.02105 A10 2.12447 -0.00004 -0.00101 0.00001 -0.00096 2.12351 A11 2.13688 -0.00006 0.00155 -0.00027 0.00121 2.13809 A12 2.02126 0.00009 -0.00050 0.00026 -0.00021 2.02105 A13 1.87931 -0.00001 -0.00043 0.00018 -0.00022 1.87909 A14 1.91050 -0.00004 -0.00142 -0.00042 -0.00180 1.90869 A15 1.99785 0.00005 0.00223 0.00033 0.00244 2.00029 A16 1.86171 0.00004 -0.00018 0.00038 0.00018 1.86190 A17 1.90931 -0.00005 0.00001 -0.00051 -0.00047 1.90884 A18 1.90037 0.00001 -0.00036 0.00005 -0.00026 1.90010 A19 1.99785 0.00005 0.00223 0.00033 0.00244 2.00029 A20 1.91050 -0.00004 -0.00142 -0.00042 -0.00180 1.90869 A21 1.87931 -0.00001 -0.00043 0.00018 -0.00022 1.87909 A22 1.90037 0.00001 -0.00036 0.00005 -0.00026 1.90010 A23 1.90931 -0.00005 0.00001 -0.00051 -0.00047 1.90884 A24 1.86171 0.00004 -0.00018 0.00038 0.00018 1.86190 D1 0.13744 0.00003 -0.00631 0.00098 -0.00533 0.13211 D2 -3.00430 0.00000 -0.00624 -0.00008 -0.00632 -3.01062 D3 -3.00430 0.00000 -0.00624 -0.00008 -0.00632 -3.01062 D4 0.13713 -0.00004 -0.00616 -0.00113 -0.00730 0.12984 D5 -0.00844 0.00000 0.00037 -0.00019 0.00019 -0.00825 D6 -3.11191 -0.00002 -0.00097 -0.00056 -0.00154 -3.11345 D7 3.13332 0.00003 0.00029 0.00092 0.00121 3.13453 D8 0.02984 0.00001 -0.00106 0.00054 -0.00051 0.02933 D9 3.13332 0.00003 0.00029 0.00092 0.00121 3.13453 D10 0.02984 0.00001 -0.00106 0.00054 -0.00051 0.02933 D11 -0.00844 0.00000 0.00037 -0.00019 0.00019 -0.00825 D12 -3.11191 -0.00002 -0.00097 -0.00056 -0.00154 -3.11345 D13 -0.33133 0.00004 0.01403 0.00062 0.01466 -0.31667 D14 -2.47012 0.00002 0.01401 0.00063 0.01466 -2.45546 D15 1.79565 0.00000 0.01520 0.00031 0.01551 1.81116 D16 2.84628 0.00002 0.01278 0.00026 0.01305 2.85933 D17 0.70749 0.00000 0.01275 0.00028 0.01305 0.72054 D18 -1.30992 -0.00002 0.01394 -0.00004 0.01389 -1.29603 D19 1.79565 0.00000 0.01520 0.00031 0.01551 1.81116 D20 -2.47012 0.00002 0.01401 0.00063 0.01466 -2.45546 D21 -0.33133 0.00004 0.01403 0.00062 0.01466 -0.31667 D22 -1.30992 -0.00002 0.01394 -0.00004 0.01389 -1.29603 D23 0.70749 0.00000 0.01275 0.00028 0.01305 0.72054 D24 2.84628 0.00002 0.01278 0.00026 0.01305 2.85933 D25 0.45832 -0.00003 -0.01968 -0.00099 -0.02068 0.43764 D26 2.60259 -0.00004 -0.02025 -0.00127 -0.02152 2.58107 D27 -1.65218 -0.00001 -0.02066 -0.00107 -0.02171 -1.67390 D28 -1.65218 -0.00001 -0.02066 -0.00107 -0.02171 -1.67390 D29 0.49209 -0.00002 -0.02122 -0.00134 -0.02256 0.46953 D30 2.52050 0.00001 -0.02163 -0.00114 -0.02275 2.49775 D31 2.60259 -0.00004 -0.02025 -0.00127 -0.02152 2.58107 D32 -1.53632 -0.00004 -0.02081 -0.00154 -0.02237 -1.55869 D33 0.49209 -0.00002 -0.02122 -0.00134 -0.02256 0.46953 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.032902 0.001800 NO RMS Displacement 0.009878 0.001200 NO Predicted change in Energy=-3.470874D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724415 -0.024500 1.281172 2 1 0 1.229517 -0.106015 2.254647 3 6 0 -0.724415 0.024500 1.281172 4 1 0 -1.229517 0.106015 2.254647 5 6 0 -1.408380 -0.027454 0.126856 6 1 0 -2.508047 0.001696 0.105197 7 6 0 1.408380 0.027454 0.126856 8 1 0 2.508047 -0.001696 0.105197 9 6 0 0.740434 0.172457 -1.189540 10 1 0 0.875546 1.238662 -1.525652 11 1 0 1.263751 -0.472793 -1.945779 12 6 0 -0.740434 -0.172457 -1.189540 13 1 0 -1.263751 0.472793 -1.945779 14 1 0 -0.875546 -1.238662 -1.525652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099740 0.000000 3 C 1.449658 2.186902 0.000000 4 H 2.186902 2.468159 1.099740 0.000000 5 C 2.425132 3.390010 1.342740 2.139462 0.000000 6 H 3.439827 4.312902 2.136534 2.503129 1.100266 7 C 1.342740 2.139462 2.425132 3.390010 2.817294 8 H 2.136534 2.503129 3.439827 4.312902 3.916571 9 C 2.478601 3.489867 2.876124 3.968317 2.527897 10 H 3.081669 4.027917 3.451424 4.472678 3.090332 11 H 3.302282 4.216549 3.822737 4.918840 3.410928 12 C 2.876124 3.968317 2.478601 3.489867 1.483265 13 H 3.822737 4.918840 3.302282 4.216549 2.137050 14 H 3.451424 4.472678 3.081669 4.027917 2.117008 6 7 8 9 10 6 H 0.000000 7 C 3.916571 0.000000 8 H 5.016094 1.100266 0.000000 9 C 3.501161 1.483265 2.197983 0.000000 10 H 3.954548 2.117008 2.619774 1.126065 0.000000 11 H 4.319503 2.137050 2.444731 1.123435 1.804519 12 C 2.197983 2.527897 3.501161 1.520504 2.171548 13 H 2.444731 3.410928 4.319503 2.163067 2.310769 14 H 2.619774 3.090332 3.954548 2.171548 3.033721 11 12 13 14 11 H 0.000000 12 C 2.163067 0.000000 13 H 2.698592 1.123435 0.000000 14 H 2.310769 1.126065 1.804519 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 0.724017 0.034303 1.272111 2 1 0 1.234065 -0.005998 2.245586 3 6 0 -0.724017 -0.034303 1.272111 4 1 0 -1.234065 0.005998 2.245586 5 6 0 -1.401519 -0.141530 0.117795 6 1 0 -2.499930 -0.201618 0.096136 7 6 0 1.401519 0.141530 0.117795 8 1 0 2.499930 0.201618 0.096136 9 6 0 0.724017 0.231911 -1.198601 10 1 0 0.772255 1.305560 -1.534713 11 1 0 1.297918 -0.368794 -1.954841 12 6 0 -0.724017 -0.231911 -1.198601 13 1 0 -1.297918 0.368794 -1.954841 14 1 0 -0.772255 -1.305560 -1.534713 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1485357 5.0373021 2.6561071 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 131.7351178643 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Cyclohexa-13-ene\SemiAM1\Opt_CyHexDiEne_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000000 0.000000 -0.005435 Ang= -0.62 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=4.47D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277113889219E-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 -0.000152121 -0.000030743 0.000054169 2 1 -0.000010908 0.000005494 0.000001265 3 6 0.000152121 0.000030743 0.000054169 4 1 0.000010908 -0.000005494 0.000001265 5 6 -0.000022330 -0.000004684 0.000033635 6 1 -0.000004510 -0.000004169 0.000006058 7 6 0.000022330 0.000004684 0.000033635 8 1 0.000004510 0.000004169 0.000006058 9 6 0.000021200 -0.000031055 -0.000084686 10 1 -0.000027785 0.000014063 -0.000008549 11 1 -0.000014368 -0.000007386 -0.000001891 12 6 -0.000021200 0.000031055 -0.000084686 13 1 0.000014368 0.000007386 -0.000001891 14 1 0.000027785 -0.000014063 -0.000008549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152121 RMS 0.000042979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145845 RMS 0.000027159 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= -3.64D-06 DEPred=-3.47D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 2.1658D+00 2.4995D-01 Trust test= 1.05D+00 RLast= 8.33D-02 DXMaxT set to 1.29D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00071 0.01154 0.01396 0.01567 0.01975 Eigenvalues --- 0.02205 0.02334 0.03606 0.03759 0.05391 Eigenvalues --- 0.05800 0.09670 0.09737 0.09782 0.12353 Eigenvalues --- 0.15711 0.15990 0.16000 0.16044 0.21427 Eigenvalues --- 0.21651 0.22000 0.28916 0.30113 0.33207 Eigenvalues --- 0.33278 0.33568 0.34086 0.34961 0.35063 Eigenvalues --- 0.35074 0.35198 0.35931 0.50527 0.53565 Eigenvalues --- 0.74110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.19239294D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.80042 0.35561 -0.13294 -0.05759 0.03450 Iteration 1 RMS(Cart)= 0.00094760 RMS(Int)= 0.00000615 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000613 ClnCor: largest displacement from symmetrization is 2.36D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07821 0.00000 0.00004 -0.00004 0.00000 2.07821 R2 2.73946 -0.00015 -0.00026 -0.00011 -0.00037 2.73909 R3 2.53741 0.00006 0.00005 0.00002 0.00007 2.53748 R4 2.07821 0.00000 0.00004 -0.00004 0.00000 2.07821 R5 2.53741 0.00006 0.00005 0.00002 0.00007 2.53748 R6 2.07920 0.00000 0.00000 0.00002 0.00002 2.07922 R7 2.80297 0.00009 0.00012 0.00004 0.00016 2.80313 R8 2.07920 0.00000 0.00000 0.00002 0.00002 2.07922 R9 2.80297 0.00009 0.00012 0.00004 0.00016 2.80313 R10 2.12795 0.00001 -0.00001 0.00004 0.00003 2.12798 R11 2.12298 0.00000 0.00016 -0.00015 0.00001 2.12300 R12 2.87334 -0.00002 -0.00005 0.00004 -0.00001 2.87332 R13 2.12298 0.00000 0.00016 -0.00015 0.00001 2.12300 R14 2.12795 0.00001 -0.00001 0.00004 0.00003 2.12798 A1 2.05052 -0.00001 -0.00001 -0.00001 -0.00002 2.05051 A2 2.12926 0.00001 -0.00001 -0.00001 -0.00001 2.12925 A3 2.10340 0.00001 0.00001 0.00003 0.00003 2.10343 A4 2.05052 -0.00001 -0.00001 -0.00001 -0.00002 2.05051 A5 2.10340 0.00001 0.00001 0.00003 0.00003 2.10343 A6 2.12926 0.00001 -0.00001 -0.00001 -0.00001 2.12925 A7 2.12351 -0.00002 -0.00017 0.00003 -0.00013 2.12338 A8 2.13809 0.00002 0.00022 0.00000 0.00021 2.13830 A9 2.02105 0.00000 -0.00005 -0.00003 -0.00007 2.02098 A10 2.12351 -0.00002 -0.00017 0.00003 -0.00013 2.12338 A11 2.13809 0.00002 0.00022 0.00000 0.00021 2.13830 A12 2.02105 0.00000 -0.00005 -0.00003 -0.00007 2.02098 A13 1.87909 0.00002 -0.00008 0.00016 0.00009 1.87918 A14 1.90869 0.00002 -0.00006 0.00003 -0.00003 1.90866 A15 2.00029 -0.00002 0.00018 -0.00001 0.00015 2.00044 A16 1.86190 0.00001 -0.00002 0.00010 0.00008 1.86197 A17 1.90884 -0.00002 0.00003 -0.00026 -0.00023 1.90861 A18 1.90010 0.00000 -0.00006 -0.00002 -0.00006 1.90004 A19 2.00029 -0.00002 0.00018 -0.00001 0.00015 2.00044 A20 1.90869 0.00002 -0.00006 0.00003 -0.00003 1.90866 A21 1.87909 0.00002 -0.00008 0.00016 0.00009 1.87918 A22 1.90010 0.00000 -0.00006 -0.00002 -0.00006 1.90004 A23 1.90884 -0.00002 0.00003 -0.00026 -0.00023 1.90861 A24 1.86190 0.00001 -0.00002 0.00010 0.00008 1.86197 D1 0.13211 -0.00001 -0.00098 0.00014 -0.00084 0.13127 D2 -3.01062 0.00000 -0.00061 0.00000 -0.00061 -3.01123 D3 -3.01062 0.00000 -0.00061 0.00000 -0.00061 -3.01123 D4 0.12984 0.00001 -0.00024 -0.00014 -0.00038 0.12946 D5 -0.00825 0.00000 0.00020 -0.00012 0.00008 -0.00817 D6 -3.11345 0.00000 0.00000 -0.00007 -0.00006 -3.11351 D7 3.13453 -0.00001 -0.00019 0.00002 -0.00017 3.13436 D8 0.02933 -0.00001 -0.00038 0.00008 -0.00031 0.02902 D9 3.13453 -0.00001 -0.00019 0.00002 -0.00017 3.13436 D10 0.02933 -0.00001 -0.00038 0.00008 -0.00031 0.02902 D11 -0.00825 0.00000 0.00020 -0.00012 0.00008 -0.00817 D12 -3.11345 0.00000 0.00000 -0.00007 -0.00006 -3.11351 D13 -0.31667 0.00000 0.00148 0.00004 0.00152 -0.31514 D14 -2.45546 0.00001 0.00147 0.00005 0.00152 -2.45393 D15 1.81116 -0.00002 0.00158 -0.00018 0.00140 1.81256 D16 2.85933 0.00000 0.00130 0.00009 0.00139 2.86072 D17 0.72054 0.00001 0.00129 0.00010 0.00139 0.72193 D18 -1.29603 -0.00002 0.00140 -0.00013 0.00127 -1.29476 D19 1.81116 -0.00002 0.00158 -0.00018 0.00140 1.81256 D20 -2.45546 0.00001 0.00147 0.00005 0.00152 -2.45393 D21 -0.31667 0.00000 0.00148 0.00004 0.00152 -0.31514 D22 -1.29603 -0.00002 0.00140 -0.00013 0.00127 -1.29476 D23 0.72054 0.00001 0.00129 0.00010 0.00139 0.72193 D24 2.85933 0.00000 0.00130 0.00009 0.00139 2.86072 D25 0.43764 -0.00002 -0.00197 -0.00011 -0.00208 0.43556 D26 2.58107 -0.00001 -0.00197 -0.00009 -0.00206 2.57901 D27 -1.67390 -0.00001 -0.00201 -0.00012 -0.00213 -1.67603 D28 -1.67390 -0.00001 -0.00201 -0.00012 -0.00213 -1.67603 D29 0.46953 0.00000 -0.00201 -0.00010 -0.00211 0.46742 D30 2.49775 -0.00001 -0.00205 -0.00013 -0.00218 2.49557 D31 2.58107 -0.00001 -0.00197 -0.00009 -0.00206 2.57901 D32 -1.55869 0.00000 -0.00197 -0.00007 -0.00204 -1.56073 D33 0.46953 0.00000 -0.00201 -0.00010 -0.00211 0.46742 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.003196 0.001800 NO RMS Displacement 0.000948 0.001200 YES Predicted change in Energy=-1.292394D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724329 -0.024190 1.281339 2 1 0 1.229463 -0.105081 2.254849 3 6 0 -0.724329 0.024190 1.281339 4 1 0 -1.229463 0.105081 2.254849 5 6 0 -1.408318 -0.027834 0.126997 6 1 0 -2.508015 0.000711 0.105525 7 6 0 1.408318 0.027834 0.126997 8 1 0 2.508015 -0.000711 0.105525 9 6 0 0.740554 0.171926 -1.189689 10 1 0 0.876261 1.237714 -1.526932 11 1 0 1.263523 -0.474484 -1.945187 12 6 0 -0.740554 -0.171926 -1.189689 13 1 0 -1.263523 0.474484 -1.945187 14 1 0 -0.876261 -1.237714 -1.526932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099739 0.000000 3 C 1.449465 2.186718 0.000000 4 H 2.186718 2.467891 1.099739 0.000000 5 C 2.425015 3.389927 1.342778 2.139488 0.000000 6 H 3.439652 4.312717 2.136498 2.503034 1.100277 7 C 1.342778 2.139488 2.425015 3.389927 2.817185 8 H 2.136498 2.503034 3.439652 4.312717 3.916485 9 C 2.478851 3.490073 2.876401 3.968662 2.528085 10 H 3.082510 4.028612 3.452667 4.474237 3.091341 11 H 3.302115 4.216387 3.822395 4.918453 3.410598 12 C 2.876401 3.968662 2.478851 3.490073 1.483352 13 H 3.822395 4.918453 3.302115 4.216387 2.137109 14 H 3.452667 4.474237 3.082510 4.028612 2.117161 6 7 8 9 10 6 H 0.000000 7 C 3.916485 0.000000 8 H 5.016030 1.100277 0.000000 9 C 3.501442 1.483352 2.198023 0.000000 10 H 3.955808 2.117161 2.619396 1.126078 0.000000 11 H 4.319228 2.137109 2.445127 1.123441 1.804586 12 C 2.198023 2.528085 3.501442 1.520498 2.171383 13 H 2.445127 3.410598 4.319228 2.163017 2.310007 14 H 2.619396 3.091341 3.955808 2.171383 3.032997 11 12 13 14 11 H 0.000000 12 C 2.163017 0.000000 13 H 2.699352 1.123441 0.000000 14 H 2.310007 1.126078 1.804586 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 0.723857 0.035614 1.272242 2 1 0 1.233941 -0.003353 2.245752 3 6 0 -0.723857 -0.035614 1.272242 4 1 0 -1.233941 0.003353 2.245752 5 6 0 -1.401228 -0.143856 0.117900 6 1 0 -2.499534 -0.206079 0.096428 7 6 0 1.401228 0.143856 0.117900 8 1 0 2.499534 0.206079 0.096428 9 6 0 0.723857 0.232399 -1.198786 10 1 0 0.771227 1.305748 -1.536029 11 1 0 1.298342 -0.368690 -1.954284 12 6 0 -0.723857 -0.232399 -1.198786 13 1 0 -1.298342 0.368690 -1.954284 14 1 0 -0.771227 -1.305748 -1.536029 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489715 5.0364363 2.6557771 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 131.7330460366 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Cyclohexa-13-ene\SemiAM1\Opt_CyHexDiEne_SemiAM1 SA4213TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000725 Ang= -0.08 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=5.01D-05 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112859346E-01 A.U. after 8 cycles NFock= 7 Conv=0.80D-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 0.000010150 -0.000004131 -0.000008060 2 1 0.000002546 -0.000000155 0.000001458 3 6 -0.000010150 0.000004131 -0.000008060 4 1 -0.000002546 0.000000155 0.000001458 5 6 0.000002254 -0.000002841 -0.000002203 6 1 0.000001553 -0.000001375 -0.000002780 7 6 -0.000002254 0.000002841 -0.000002203 8 1 -0.000001553 0.000001375 -0.000002780 9 6 0.000036977 -0.000006398 0.000001955 10 1 -0.000002243 0.000002328 0.000002129 11 1 -0.000001739 0.000001795 0.000007501 12 6 -0.000036977 0.000006398 0.000001955 13 1 0.000001739 -0.000001795 0.000007501 14 1 0.000002243 -0.000002328 0.000002129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036977 RMS 0.000009032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026972 RMS 0.000004734 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= -1.03D-07 DEPred=-1.29D-07 R= 7.97D-01 Trust test= 7.97D-01 RLast= 8.14D-03 DXMaxT set to 1.29D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.01154 0.01396 0.01567 0.01975 Eigenvalues --- 0.02218 0.02334 0.03605 0.03752 0.05391 Eigenvalues --- 0.05751 0.09670 0.09735 0.10043 0.12354 Eigenvalues --- 0.15719 0.15990 0.16000 0.16142 0.21433 Eigenvalues --- 0.21817 0.22000 0.28753 0.30113 0.33278 Eigenvalues --- 0.33392 0.34086 0.34270 0.34980 0.35063 Eigenvalues --- 0.35074 0.35615 0.44232 0.52578 0.53566 Eigenvalues --- 0.75111 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.68402264D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.94040 0.07566 -0.01042 -0.00515 -0.00050 Iteration 1 RMS(Cart)= 0.00021849 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000111 ClnCor: largest displacement from symmetrization is 3.86D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07821 0.00000 0.00001 0.00000 0.00001 2.07821 R2 2.73909 0.00001 0.00001 -0.00001 0.00001 2.73910 R3 2.53748 0.00000 0.00000 0.00000 -0.00001 2.53748 R4 2.07821 0.00000 0.00001 0.00000 0.00001 2.07821 R5 2.53748 0.00000 0.00000 0.00000 -0.00001 2.53748 R6 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R7 2.80313 -0.00001 -0.00002 -0.00002 -0.00004 2.80309 R8 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R9 2.80313 -0.00001 -0.00002 -0.00002 -0.00004 2.80309 R10 2.12798 0.00000 0.00000 0.00001 0.00000 2.12798 R11 2.12300 -0.00001 0.00001 -0.00002 -0.00001 2.12298 R12 2.87332 0.00003 0.00001 0.00008 0.00009 2.87341 R13 2.12300 -0.00001 0.00001 -0.00002 -0.00001 2.12298 R14 2.12798 0.00000 0.00000 0.00001 0.00000 2.12798 A1 2.05051 0.00000 0.00002 -0.00001 0.00001 2.05051 A2 2.12925 0.00000 -0.00003 0.00001 -0.00002 2.12923 A3 2.10343 0.00000 0.00001 0.00000 0.00001 2.10345 A4 2.05051 0.00000 0.00002 -0.00001 0.00001 2.05051 A5 2.10343 0.00000 0.00001 0.00000 0.00001 2.10345 A6 2.12925 0.00000 -0.00003 0.00001 -0.00002 2.12923 A7 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A8 2.13830 0.00000 0.00003 0.00000 0.00003 2.13833 A9 2.02098 0.00000 -0.00001 -0.00003 -0.00003 2.02095 A10 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A11 2.13830 0.00000 0.00003 0.00000 0.00003 2.13833 A12 2.02098 0.00000 -0.00001 -0.00003 -0.00003 2.02095 A13 1.87918 0.00000 -0.00001 0.00000 -0.00001 1.87917 A14 1.90866 0.00000 -0.00004 0.00000 -0.00004 1.90862 A15 2.00044 0.00000 0.00006 -0.00001 0.00005 2.00049 A16 1.86197 0.00000 0.00000 0.00003 0.00003 1.86200 A17 1.90861 0.00000 0.00000 -0.00004 -0.00004 1.90858 A18 1.90004 0.00000 -0.00001 0.00002 0.00001 1.90005 A19 2.00044 0.00000 0.00006 -0.00001 0.00005 2.00049 A20 1.90866 0.00000 -0.00004 0.00000 -0.00004 1.90862 A21 1.87918 0.00000 -0.00001 0.00000 -0.00001 1.87917 A22 1.90004 0.00000 -0.00001 0.00002 0.00001 1.90005 A23 1.90861 0.00000 0.00000 -0.00004 -0.00004 1.90858 A24 1.86197 0.00000 0.00000 0.00003 0.00003 1.86200 D1 0.13127 0.00000 -0.00014 -0.00005 -0.00019 0.13108 D2 -3.01123 0.00000 -0.00015 0.00002 -0.00013 -3.01136 D3 -3.01123 0.00000 -0.00015 0.00002 -0.00013 -3.01136 D4 0.12946 0.00000 -0.00016 0.00009 -0.00007 0.12939 D5 -0.00817 0.00000 0.00001 0.00000 0.00001 -0.00817 D6 -3.11351 0.00000 -0.00002 0.00000 -0.00002 -3.11354 D7 3.13436 0.00000 0.00002 -0.00007 -0.00005 3.13431 D8 0.02902 0.00000 -0.00001 -0.00007 -0.00008 0.02894 D9 3.13436 0.00000 0.00002 -0.00007 -0.00005 3.13431 D10 0.02902 0.00000 -0.00001 -0.00007 -0.00008 0.02894 D11 -0.00817 0.00000 0.00001 0.00000 0.00001 -0.00817 D12 -3.11351 0.00000 -0.00002 0.00000 -0.00002 -3.11354 D13 -0.31514 0.00000 0.00033 0.00004 0.00037 -0.31478 D14 -2.45393 0.00000 0.00033 0.00002 0.00035 -2.45359 D15 1.81256 0.00000 0.00036 -0.00002 0.00035 1.81290 D16 2.86072 0.00000 0.00030 0.00004 0.00034 2.86106 D17 0.72193 0.00000 0.00030 0.00002 0.00032 0.72225 D18 -1.29476 0.00000 0.00033 -0.00001 0.00032 -1.29444 D19 1.81256 0.00000 0.00036 -0.00002 0.00035 1.81290 D20 -2.45393 0.00000 0.00033 0.00002 0.00035 -2.45359 D21 -0.31514 0.00000 0.00033 0.00004 0.00037 -0.31478 D22 -1.29476 0.00000 0.00033 -0.00001 0.00032 -1.29444 D23 0.72193 0.00000 0.00030 0.00002 0.00032 0.72225 D24 2.86072 0.00000 0.00030 0.00004 0.00034 2.86106 D25 0.43556 0.00000 -0.00046 -0.00002 -0.00048 0.43508 D26 2.57901 0.00000 -0.00048 -0.00001 -0.00049 2.57852 D27 -1.67603 0.00000 -0.00049 0.00002 -0.00047 -1.67650 D28 -1.67603 0.00000 -0.00049 0.00002 -0.00047 -1.67650 D29 0.46742 0.00000 -0.00051 0.00003 -0.00048 0.46694 D30 2.49557 0.00000 -0.00051 0.00005 -0.00046 2.49511 D31 2.57901 0.00000 -0.00048 -0.00001 -0.00049 2.57852 D32 -1.56073 0.00000 -0.00050 0.00000 -0.00050 -1.56123 D33 0.46742 0.00000 -0.00051 0.00003 -0.00048 0.46694 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000733 0.001800 YES RMS Displacement 0.000218 0.001200 YES Predicted change in Energy=-4.562085D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3428 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0997 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3428 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1003 -DE/DX = 0.0 ! ! R7 R(5,12) 1.4834 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4834 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1234 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5205 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4853 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.9968 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.5178 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.4853 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.5178 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.9968 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.6606 -DE/DX = 0.0 ! ! A8 A(3,5,12) 122.5157 -DE/DX = 0.0 ! ! A9 A(6,5,12) 115.7938 -DE/DX = 0.0 ! ! A10 A(1,7,8) 121.6606 -DE/DX = 0.0 ! ! A11 A(1,7,9) 122.5157 -DE/DX = 0.0 ! ! A12 A(8,7,9) 115.7938 -DE/DX = 0.0 ! ! A13 A(7,9,10) 107.6692 -DE/DX = 0.0 ! ! A14 A(7,9,11) 109.3584 -DE/DX = 0.0 ! ! A15 A(7,9,12) 114.6165 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6832 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3554 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8643 -DE/DX = 0.0 ! ! A19 A(5,12,9) 114.6165 -DE/DX = 0.0 ! ! A20 A(5,12,13) 109.3584 -DE/DX = 0.0 ! ! A21 A(5,12,14) 107.6692 -DE/DX = 0.0 ! ! A22 A(9,12,13) 108.8643 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3554 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6832 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 7.521 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -172.5308 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -172.5308 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 7.4174 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -0.4683 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -178.3912 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 179.5858 -DE/DX = 0.0 ! ! D8 D(3,1,7,9) 1.663 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 179.5858 -DE/DX = 0.0 ! ! D10 D(1,3,5,12) 1.663 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.4683 -DE/DX = 0.0 ! ! D12 D(4,3,5,12) -178.3912 -DE/DX = 0.0 ! ! D13 D(3,5,12,9) -18.0565 -DE/DX = 0.0 ! ! D14 D(3,5,12,13) -140.6 -DE/DX = 0.0 ! ! D15 D(3,5,12,14) 103.852 -DE/DX = 0.0 ! ! D16 D(6,5,12,9) 163.9071 -DE/DX = 0.0 ! ! D17 D(6,5,12,13) 41.3636 -DE/DX = 0.0 ! ! D18 D(6,5,12,14) -74.1844 -DE/DX = 0.0 ! ! D19 D(1,7,9,10) 103.852 -DE/DX = 0.0 ! ! D20 D(1,7,9,11) -140.6 -DE/DX = 0.0 ! ! D21 D(1,7,9,12) -18.0565 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -74.1844 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) 41.3636 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 163.9071 -DE/DX = 0.0 ! ! D25 D(7,9,12,5) 24.9558 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) 147.7663 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) -96.0293 -DE/DX = 0.0 ! ! D28 D(10,9,12,5) -96.0293 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 26.7812 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 142.9855 -DE/DX = 0.0 ! ! D31 D(11,9,12,5) 147.7663 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -89.4232 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 26.7812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724329 -0.024190 1.281339 2 1 0 1.229463 -0.105081 2.254849 3 6 0 -0.724329 0.024190 1.281339 4 1 0 -1.229463 0.105081 2.254849 5 6 0 -1.408318 -0.027834 0.126997 6 1 0 -2.508015 0.000711 0.105525 7 6 0 1.408318 0.027834 0.126997 8 1 0 2.508015 -0.000711 0.105525 9 6 0 0.740554 0.171926 -1.189689 10 1 0 0.876261 1.237714 -1.526932 11 1 0 1.263523 -0.474484 -1.945187 12 6 0 -0.740554 -0.171926 -1.189689 13 1 0 -1.263523 0.474484 -1.945187 14 1 0 -0.876261 -1.237714 -1.526932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099739 0.000000 3 C 1.449465 2.186718 0.000000 4 H 2.186718 2.467891 1.099739 0.000000 5 C 2.425015 3.389927 1.342778 2.139488 0.000000 6 H 3.439652 4.312717 2.136498 2.503034 1.100277 7 C 1.342778 2.139488 2.425015 3.389927 2.817185 8 H 2.136498 2.503034 3.439652 4.312717 3.916485 9 C 2.478851 3.490073 2.876401 3.968662 2.528085 10 H 3.082510 4.028612 3.452667 4.474237 3.091341 11 H 3.302115 4.216387 3.822395 4.918453 3.410598 12 C 2.876401 3.968662 2.478851 3.490073 1.483352 13 H 3.822395 4.918453 3.302115 4.216387 2.137109 14 H 3.452667 4.474237 3.082510 4.028612 2.117161 6 7 8 9 10 6 H 0.000000 7 C 3.916485 0.000000 8 H 5.016030 1.100277 0.000000 9 C 3.501442 1.483352 2.198023 0.000000 10 H 3.955808 2.117161 2.619396 1.126078 0.000000 11 H 4.319228 2.137109 2.445127 1.123441 1.804586 12 C 2.198023 2.528085 3.501442 1.520498 2.171383 13 H 2.445127 3.410598 4.319228 2.163017 2.310007 14 H 2.619396 3.091341 3.955808 2.171383 3.032997 11 12 13 14 11 H 0.000000 12 C 2.163017 0.000000 13 H 2.699352 1.123441 0.000000 14 H 2.310007 1.126078 1.804586 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 0.723857 0.035614 1.272242 2 1 0 1.233941 -0.003353 2.245752 3 6 0 -0.723857 -0.035614 1.272242 4 1 0 -1.233941 0.003353 2.245752 5 6 0 -1.401228 -0.143856 0.117900 6 1 0 -2.499534 -0.206079 0.096428 7 6 0 1.401228 0.143856 0.117900 8 1 0 2.499534 0.206079 0.096428 9 6 0 0.723857 0.232399 -1.198786 10 1 0 0.771227 1.305748 -1.536029 11 1 0 1.298342 -0.368690 -1.954284 12 6 0 -0.723857 -0.232399 -1.198786 13 1 0 -1.298342 0.368690 -1.954284 14 1 0 -0.771227 -1.305748 -1.536029 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489715 5.0364363 2.6557771 ********************************************************************** 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 -1.15729 -0.87771 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61858 -0.56621 -0.54907 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46148 -0.43088 -0.41918 -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 0.16060 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19183 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140048 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872729 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140048 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872729 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154911 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877234 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154911 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877234 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129144 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912182 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913753 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129144 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913753 0.000000 14 H 0.000000 0.912182 Mulliken charges: 1 1 C -0.140048 2 H 0.127271 3 C -0.140048 4 H 0.127271 5 C -0.154911 6 H 0.122766 7 C -0.154911 8 H 0.122766 9 C -0.129144 10 H 0.087818 11 H 0.086247 12 C -0.129144 13 H 0.086247 14 H 0.087818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012776 3 C -0.012776 5 C -0.032145 7 C -0.032145 9 C 0.044921 12 C 0.044921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4314 Tot= 0.4314 N-N= 1.317330460366D+02 E-N=-2.214847919851D+02 KE=-2.018626266479D+01 Symmetry A KE=-1.162026297724D+01 Symmetry B KE=-8.565999687543D+00 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RAM1|ZDO|C6H8|SA4213|10-Dec-2015|0 ||# opt=noeigen freq am1 geom=connectivity integral=grid=ultrafine||Op t_CyHexDiEne_SemiAM1 SA4213TS||0,1|C,0.7243286691,-0.024189503,1.28133 87208|H,1.2294631821,-0.1050807958,2.2548489154|C,-0.7243286691,0.0241 89503,1.2813387208|H,-1.2294631821,0.1050807958,2.2548489154|C,-1.4083 175865,-0.0278342595,0.1269969695|H,-2.5080150251,0.0007106852,0.10552 53803|C,1.4083175865,0.0278342595,0.1269969695|H,2.5080150251,-0.00071 06852,0.1055253803|C,0.7405537274,0.1719257763,-1.1896891564|H,0.87626 06453,1.2377136936,-1.5269315534|H,1.2635230912,-0.4744838338,-1.94518 72862|C,-0.7405537274,-0.1719257763,-1.1896891564|H,-1.2635230912,0.47 44838338,-1.9451872862|H,-0.8762606453,-1.2377136936,-1.5269315534||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=0.0277113|RMSD=7.958e-009|RMSF=9.0 32e-006|Dipole=0.,0.,-0.1697194|PG=C02 [X(C6H8)]||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 14:07:46 2015. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Cyclohexa-13-ene\SemiAM1\Opt_CyHexDiEne_SemiAM1 SA4213TS.chk" ------------------------------- Opt_CyHexDiEne_SemiAM1 SA4213TS ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7243286691,-0.024189503,1.2813387208 H,0,1.2294631821,-0.1050807958,2.2548489154 C,0,-0.7243286691,0.024189503,1.2813387208 H,0,-1.2294631821,0.1050807958,2.2548489154 C,0,-1.4083175865,-0.0278342595,0.1269969695 H,0,-2.5080150251,0.0007106852,0.1055253803 C,0,1.4083175865,0.0278342595,0.1269969695 H,0,2.5080150251,-0.0007106852,0.1055253803 C,0,0.7405537274,0.1719257763,-1.1896891564 H,0,0.8762606453,1.2377136936,-1.5269315534 H,0,1.2635230912,-0.4744838338,-1.9451872862 C,0,-0.7405537274,-0.1719257763,-1.1896891564 H,0,-1.2635230912,0.4744838338,-1.9451872862 H,0,-0.8762606453,-1.2377136936,-1.5269315534 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4495 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3428 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0997 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.3428 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.1003 calculate D2E/DX2 analytically ! ! R7 R(5,12) 1.4834 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.1003 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.4834 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.1261 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.1234 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.5205 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.1234 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.1261 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4853 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 121.9968 calculate D2E/DX2 analytically ! ! A3 A(3,1,7) 120.5178 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.4853 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.5178 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 121.9968 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 121.6606 calculate D2E/DX2 analytically ! ! A8 A(3,5,12) 122.5157 calculate D2E/DX2 analytically ! ! A9 A(6,5,12) 115.7938 calculate D2E/DX2 analytically ! ! A10 A(1,7,8) 121.6606 calculate D2E/DX2 analytically ! ! A11 A(1,7,9) 122.5157 calculate D2E/DX2 analytically ! ! A12 A(8,7,9) 115.7938 calculate D2E/DX2 analytically ! ! A13 A(7,9,10) 107.6692 calculate D2E/DX2 analytically ! ! A14 A(7,9,11) 109.3584 calculate D2E/DX2 analytically ! ! A15 A(7,9,12) 114.6165 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 106.6832 calculate D2E/DX2 analytically ! ! A17 A(10,9,12) 109.3554 calculate D2E/DX2 analytically ! ! A18 A(11,9,12) 108.8643 calculate D2E/DX2 analytically ! ! A19 A(5,12,9) 114.6165 calculate D2E/DX2 analytically ! ! A20 A(5,12,13) 109.3584 calculate D2E/DX2 analytically ! ! A21 A(5,12,14) 107.6692 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 108.8643 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 109.3554 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 106.6832 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 7.521 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -172.5308 calculate D2E/DX2 analytically ! ! D3 D(7,1,3,4) -172.5308 calculate D2E/DX2 analytically ! ! D4 D(7,1,3,5) 7.4174 calculate D2E/DX2 analytically ! ! D5 D(2,1,7,8) -0.4683 calculate D2E/DX2 analytically ! ! D6 D(2,1,7,9) -178.3912 calculate D2E/DX2 analytically ! ! D7 D(3,1,7,8) 179.5858 calculate D2E/DX2 analytically ! ! D8 D(3,1,7,9) 1.663 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) 179.5858 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,12) 1.663 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) -0.4683 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,12) -178.3912 calculate D2E/DX2 analytically ! ! D13 D(3,5,12,9) -18.0565 calculate D2E/DX2 analytically ! ! D14 D(3,5,12,13) -140.6 calculate D2E/DX2 analytically ! ! D15 D(3,5,12,14) 103.852 calculate D2E/DX2 analytically ! ! D16 D(6,5,12,9) 163.9071 calculate D2E/DX2 analytically ! ! D17 D(6,5,12,13) 41.3636 calculate D2E/DX2 analytically ! ! D18 D(6,5,12,14) -74.1844 calculate D2E/DX2 analytically ! ! D19 D(1,7,9,10) 103.852 calculate D2E/DX2 analytically ! ! D20 D(1,7,9,11) -140.6 calculate D2E/DX2 analytically ! ! D21 D(1,7,9,12) -18.0565 calculate D2E/DX2 analytically ! ! D22 D(8,7,9,10) -74.1844 calculate D2E/DX2 analytically ! ! D23 D(8,7,9,11) 41.3636 calculate D2E/DX2 analytically ! ! D24 D(8,7,9,12) 163.9071 calculate D2E/DX2 analytically ! ! D25 D(7,9,12,5) 24.9558 calculate D2E/DX2 analytically ! ! D26 D(7,9,12,13) 147.7663 calculate D2E/DX2 analytically ! ! D27 D(7,9,12,14) -96.0293 calculate D2E/DX2 analytically ! ! D28 D(10,9,12,5) -96.0293 calculate D2E/DX2 analytically ! ! D29 D(10,9,12,13) 26.7812 calculate D2E/DX2 analytically ! ! D30 D(10,9,12,14) 142.9855 calculate D2E/DX2 analytically ! ! D31 D(11,9,12,5) 147.7663 calculate D2E/DX2 analytically ! ! D32 D(11,9,12,13) -89.4232 calculate D2E/DX2 analytically ! ! D33 D(11,9,12,14) 26.7812 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.724329 -0.024190 1.281339 2 1 0 1.229463 -0.105081 2.254849 3 6 0 -0.724329 0.024190 1.281339 4 1 0 -1.229463 0.105081 2.254849 5 6 0 -1.408318 -0.027834 0.126997 6 1 0 -2.508015 0.000711 0.105525 7 6 0 1.408318 0.027834 0.126997 8 1 0 2.508015 -0.000711 0.105525 9 6 0 0.740554 0.171926 -1.189689 10 1 0 0.876261 1.237714 -1.526932 11 1 0 1.263523 -0.474484 -1.945187 12 6 0 -0.740554 -0.171926 -1.189689 13 1 0 -1.263523 0.474484 -1.945187 14 1 0 -0.876261 -1.237714 -1.526932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099739 0.000000 3 C 1.449465 2.186718 0.000000 4 H 2.186718 2.467891 1.099739 0.000000 5 C 2.425015 3.389927 1.342778 2.139488 0.000000 6 H 3.439652 4.312717 2.136498 2.503034 1.100277 7 C 1.342778 2.139488 2.425015 3.389927 2.817185 8 H 2.136498 2.503034 3.439652 4.312717 3.916485 9 C 2.478851 3.490073 2.876401 3.968662 2.528085 10 H 3.082510 4.028612 3.452667 4.474237 3.091341 11 H 3.302115 4.216387 3.822395 4.918453 3.410598 12 C 2.876401 3.968662 2.478851 3.490073 1.483352 13 H 3.822395 4.918453 3.302115 4.216387 2.137109 14 H 3.452667 4.474237 3.082510 4.028612 2.117161 6 7 8 9 10 6 H 0.000000 7 C 3.916485 0.000000 8 H 5.016030 1.100277 0.000000 9 C 3.501442 1.483352 2.198023 0.000000 10 H 3.955808 2.117161 2.619396 1.126078 0.000000 11 H 4.319228 2.137109 2.445127 1.123441 1.804586 12 C 2.198023 2.528085 3.501442 1.520498 2.171383 13 H 2.445127 3.410598 4.319228 2.163017 2.310007 14 H 2.619396 3.091341 3.955808 2.171383 3.032997 11 12 13 14 11 H 0.000000 12 C 2.163017 0.000000 13 H 2.699352 1.123441 0.000000 14 H 2.310007 1.126078 1.804586 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 0.723857 0.035614 1.272242 2 1 0 1.233941 -0.003353 2.245752 3 6 0 -0.723857 -0.035614 1.272242 4 1 0 -1.233941 0.003353 2.245752 5 6 0 -1.401228 -0.143856 0.117900 6 1 0 -2.499534 -0.206079 0.096428 7 6 0 1.401228 0.143856 0.117900 8 1 0 2.499534 0.206079 0.096428 9 6 0 0.723857 0.232399 -1.198786 10 1 0 0.771227 1.305748 -1.536029 11 1 0 1.298342 -0.368690 -1.954284 12 6 0 -0.723857 -0.232399 -1.198786 13 1 0 -1.298342 0.368690 -1.954284 14 1 0 -0.771227 -1.305748 -1.536029 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489715 5.0364363 2.6557771 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 131.7330460366 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: "\\icnas2.cc.ic.ac.uk\sa4213\Desktop\Lab 5\Diels Alder\Part 3\Reactants\Cyclohexa-13-ene\SemiAM1\Opt_CyHexDiEne_SemiAM1 SA4213TS.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) = 0.277112859349E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -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=3.33D+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=2.47D-02 NDo= 24 LinEq1: Iter= 3 NonCon= 24 RMS=5.46D-04 Max=3.31D-03 NDo= 24 LinEq1: Iter= 4 NonCon= 24 RMS=6.05D-05 Max=3.44D-04 NDo= 24 LinEq1: Iter= 5 NonCon= 24 RMS=5.43D-06 Max=3.49D-05 NDo= 24 LinEq1: Iter= 6 NonCon= 24 RMS=7.70D-07 Max=3.73D-06 NDo= 24 LinEq1: Iter= 7 NonCon= 8 RMS=7.28D-08 Max=3.09D-07 NDo= 24 LinEq1: Iter= 8 NonCon= 0 RMS=7.71D-09 Max=3.36D-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 -1.15729 -0.87771 -0.83006 Alpha occ. eigenvalues -- -0.63835 -0.61858 -0.56621 -0.54907 -0.51335 Alpha occ. eigenvalues -- -0.49095 -0.46148 -0.43088 -0.41918 -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 0.16060 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19183 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.140048 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.872729 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.140048 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.872729 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.154911 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.877234 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.154911 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.877234 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.129144 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.912182 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.913753 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.129144 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 H 0.000000 0.000000 3 C 0.000000 0.000000 4 H 0.000000 0.000000 5 C 0.000000 0.000000 6 H 0.000000 0.000000 7 C 0.000000 0.000000 8 H 0.000000 0.000000 9 C 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 C 0.000000 0.000000 13 H 0.913753 0.000000 14 H 0.000000 0.912182 Mulliken charges: 1 1 C -0.140048 2 H 0.127271 3 C -0.140048 4 H 0.127271 5 C -0.154911 6 H 0.122766 7 C -0.154911 8 H 0.122766 9 C -0.129144 10 H 0.087818 11 H 0.086247 12 C -0.129144 13 H 0.086247 14 H 0.087818 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012776 3 C -0.012776 5 C -0.032145 7 C -0.032145 9 C 0.044921 12 C 0.044921 APT charges: 1 1 C -0.120941 2 H 0.109507 3 C -0.120941 4 H 0.109507 5 C -0.110692 6 H 0.102475 7 C -0.110692 8 H 0.102475 9 C -0.043827 10 H 0.029941 11 H 0.033536 12 C -0.043827 13 H 0.033536 14 H 0.029941 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.011434 3 C -0.011434 5 C -0.008217 7 C -0.008217 9 C 0.019650 12 C 0.019650 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4314 Tot= 0.4314 N-N= 1.317330460366D+02 E-N=-2.214847919829D+02 KE=-2.018626266511D+01 Symmetry A KE=-1.162026297774D+01 Symmetry B KE=-8.565999687370D+00 Exact polarizability: 62.038 4.708 24.344 0.000 0.000 64.546 Approx polarizability: 41.617 2.824 16.155 0.000 0.000 48.624 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 --- -2.5555 -0.9317 -0.1154 0.0264 0.1853 3.2116 Low frequencies --- 99.7940 276.8479 457.5981 Diagonal vibrational polarizability: 0.3896830 4.5203756 0.4741350 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 -- 99.7940 276.8479 457.5981 Red. masses -- 1.6775 2.0820 1.9359 Frc consts -- 0.0098 0.0940 0.2388 IR Inten -- 0.0714 0.0875 0.0075 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.08 -0.01 0.00 0.12 0.01 -0.01 0.17 0.01 2 1 0.01 -0.21 -0.02 -0.02 0.18 0.02 -0.02 0.57 0.03 3 6 -0.01 0.08 -0.01 0.00 0.12 -0.01 0.01 -0.17 0.01 4 1 -0.01 0.21 -0.02 -0.02 0.18 -0.02 0.02 -0.57 0.03 5 6 -0.01 0.06 -0.01 0.02 -0.18 0.00 -0.01 0.12 -0.01 6 1 -0.01 0.17 -0.03 0.04 -0.49 0.03 -0.01 0.19 -0.02 7 6 0.01 -0.06 -0.01 0.02 -0.18 0.00 0.01 -0.12 -0.01 8 1 0.01 -0.17 -0.03 0.04 -0.49 -0.03 0.01 -0.19 -0.02 9 6 -0.04 0.13 0.02 -0.01 0.05 0.03 0.00 0.00 0.00 10 1 -0.26 0.23 0.28 -0.05 0.14 0.28 -0.04 0.07 0.21 11 1 0.02 0.42 -0.15 -0.03 0.25 -0.14 -0.03 0.16 -0.14 12 6 0.04 -0.13 0.02 -0.01 0.05 -0.03 0.00 0.00 0.00 13 1 -0.02 -0.42 -0.15 -0.03 0.25 0.14 0.03 -0.16 -0.14 14 1 0.26 -0.23 0.28 -0.05 0.14 -0.28 0.04 -0.07 0.21 4 5 6 B A B Frequencies -- 544.8510 601.0845 721.6581 Red. masses -- 3.6887 5.9195 1.2078 Frc consts -- 0.6452 1.2601 0.3706 IR Inten -- 4.0323 0.1194 56.9473 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.15 -0.02 -0.01 0.22 -0.04 -0.03 -0.05 2 1 0.03 0.12 0.20 0.23 -0.02 0.08 -0.02 0.34 -0.04 3 6 0.14 0.00 -0.15 0.02 0.01 0.22 -0.04 -0.03 0.05 4 1 0.03 0.12 -0.20 -0.23 0.02 0.08 -0.02 0.34 0.04 5 6 0.05 0.03 -0.11 0.37 0.04 -0.01 0.01 -0.02 0.03 6 1 0.02 0.27 0.08 0.34 0.17 -0.06 -0.01 0.41 -0.07 7 6 0.05 0.03 0.11 -0.37 -0.04 -0.01 0.01 -0.02 -0.03 8 1 0.02 0.27 -0.08 -0.34 -0.17 -0.06 -0.01 0.41 0.07 9 6 -0.16 -0.07 0.18 -0.04 0.03 -0.19 0.04 -0.04 -0.02 10 1 -0.30 0.00 0.35 0.01 0.02 -0.20 -0.14 0.07 0.25 11 1 -0.05 0.11 0.12 0.15 0.04 -0.06 0.06 0.25 -0.21 12 6 -0.16 -0.07 -0.18 0.04 -0.03 -0.19 0.04 -0.04 0.02 13 1 -0.05 0.11 -0.12 -0.15 -0.04 -0.06 0.06 0.25 0.21 14 1 -0.30 0.00 -0.35 -0.01 -0.02 -0.20 -0.14 0.07 -0.25 7 8 9 B A B Frequencies -- 828.2964 836.2275 967.6229 Red. masses -- 1.3563 1.2378 1.3777 Frc consts -- 0.5482 0.5100 0.7600 IR Inten -- 31.2901 0.2187 0.2246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 -0.04 0.00 -0.07 0.01 0.00 0.08 0.00 2 1 0.00 -0.50 -0.08 0.00 0.16 0.02 0.01 -0.42 -0.02 3 6 -0.03 0.05 0.04 0.00 0.07 0.01 0.00 0.08 0.00 4 1 0.00 -0.50 0.08 0.00 -0.16 0.02 0.01 -0.42 0.02 5 6 0.03 0.07 0.00 0.01 0.05 0.00 0.01 -0.10 0.01 6 1 0.04 -0.15 -0.03 0.05 -0.62 0.05 -0.03 0.50 -0.02 7 6 0.03 0.07 0.00 -0.01 -0.05 0.00 0.01 -0.10 -0.01 8 1 0.04 -0.15 0.03 -0.05 0.62 0.05 -0.03 0.50 0.02 9 6 0.01 -0.07 0.01 0.01 -0.05 -0.01 -0.01 0.02 0.01 10 1 -0.31 0.01 0.18 0.00 0.03 0.20 0.19 0.01 0.02 11 1 0.13 0.21 -0.11 -0.02 0.11 -0.14 -0.10 -0.07 0.00 12 6 0.01 -0.07 -0.01 -0.01 0.05 -0.01 -0.01 0.02 -0.01 13 1 0.13 0.21 0.11 0.02 -0.11 -0.14 -0.10 -0.07 0.00 14 1 -0.31 0.01 -0.18 0.00 -0.03 0.20 0.19 0.01 -0.02 10 11 12 B A A Frequencies -- 973.5043 982.6667 1042.3500 Red. masses -- 4.2476 1.5342 2.1874 Frc consts -- 2.3717 0.8728 1.4003 IR Inten -- 0.9539 0.1629 0.1090 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 -0.21 -0.01 0.14 0.01 -0.01 -0.04 0.03 2 1 -0.14 0.15 -0.17 0.04 -0.63 -0.04 -0.12 0.09 0.10 3 6 -0.12 -0.02 0.21 0.01 -0.14 0.01 0.01 0.04 0.03 4 1 -0.14 0.15 0.17 -0.04 0.63 -0.04 0.12 -0.09 0.10 5 6 0.23 0.01 0.00 -0.01 0.03 0.00 -0.06 -0.08 0.07 6 1 0.22 -0.02 -0.08 0.00 -0.15 0.04 -0.08 0.25 0.38 7 6 0.23 0.01 0.00 0.01 -0.03 0.00 0.06 0.08 0.07 8 1 0.22 -0.02 0.08 0.00 0.15 0.04 0.08 -0.25 0.38 9 6 -0.10 0.03 0.16 0.02 -0.05 -0.02 0.14 -0.04 -0.13 10 1 0.08 -0.05 -0.01 0.01 0.02 0.17 0.02 0.05 0.15 11 1 -0.23 -0.29 0.28 -0.01 0.09 -0.14 0.21 0.25 -0.26 12 6 -0.10 0.03 -0.16 -0.02 0.05 -0.02 -0.14 0.04 -0.13 13 1 -0.23 -0.29 -0.28 0.01 -0.09 -0.14 -0.21 -0.25 -0.26 14 1 0.08 -0.05 0.01 -0.01 -0.02 0.17 -0.02 -0.05 0.15 13 14 15 A B A Frequencies -- 1076.3905 1098.9396 1156.4170 Red. masses -- 1.9312 1.5016 2.2752 Frc consts -- 1.3183 1.0684 1.7926 IR Inten -- 1.0189 1.8359 0.0459 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.01 -0.01 0.05 0.14 0.00 0.12 2 1 -0.13 -0.05 0.06 -0.37 -0.04 0.24 0.23 0.02 0.07 3 6 0.02 -0.04 0.00 -0.01 -0.01 -0.05 -0.14 0.00 0.12 4 1 0.13 0.05 0.06 -0.37 -0.04 -0.24 -0.23 -0.02 0.07 5 6 -0.05 0.11 0.03 0.09 0.01 -0.04 -0.13 0.01 0.02 6 1 -0.03 -0.26 0.30 0.08 -0.01 -0.11 -0.11 -0.08 -0.56 7 6 0.05 -0.11 0.03 0.09 0.01 0.04 0.13 -0.01 0.02 8 1 0.03 0.26 0.30 0.08 -0.01 0.11 0.11 0.08 -0.56 9 6 0.05 0.14 -0.05 -0.02 0.01 -0.10 0.01 0.02 -0.07 10 1 0.05 0.00 -0.39 -0.11 -0.01 -0.15 -0.04 -0.02 -0.19 11 1 0.23 -0.07 0.25 -0.35 -0.01 -0.32 0.01 0.05 -0.11 12 6 -0.05 -0.14 -0.05 -0.02 0.01 0.10 -0.01 -0.02 -0.07 13 1 -0.23 0.07 0.25 -0.35 -0.01 0.32 -0.01 -0.05 -0.11 14 1 -0.05 0.00 -0.39 -0.11 -0.01 0.15 0.04 0.02 -0.19 16 17 18 B A A Frequencies -- 1172.0122 1180.9775 1202.9406 Red. masses -- 1.1390 1.1528 1.0642 Frc consts -- 0.9218 0.9473 0.9073 IR Inten -- 3.2867 0.6174 0.0069 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.02 0.02 0.00 0.00 2 1 -0.06 0.02 0.04 0.09 0.01 -0.03 0.58 0.05 -0.30 3 6 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 4 1 -0.06 0.02 -0.04 -0.09 -0.01 -0.03 -0.58 -0.05 -0.30 5 6 0.02 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.02 6 1 0.01 0.10 -0.06 -0.01 0.00 0.12 -0.01 0.01 0.21 7 6 0.02 -0.06 0.00 0.01 0.01 0.00 0.00 0.00 -0.02 8 1 0.01 0.10 0.06 0.01 0.00 0.12 0.01 -0.01 0.21 9 6 0.00 0.04 -0.01 0.01 0.08 -0.01 0.04 0.00 0.02 10 1 -0.46 -0.05 -0.34 0.43 0.07 0.04 -0.04 0.00 0.01 11 1 0.30 0.03 0.22 -0.46 -0.11 -0.23 0.11 0.01 0.08 12 6 0.00 0.04 0.01 -0.01 -0.08 -0.01 -0.04 0.00 0.02 13 1 0.30 0.03 -0.22 0.46 0.11 -0.23 -0.11 -0.01 0.08 14 1 -0.46 -0.05 0.34 -0.43 -0.07 0.04 0.04 0.00 0.01 19 20 21 B A B Frequencies -- 1222.9866 1246.3456 1345.3014 Red. masses -- 1.0260 1.0785 1.2898 Frc consts -- 0.9042 0.9871 1.3754 IR Inten -- 0.1510 0.4625 0.1220 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 -0.02 -0.06 0.00 0.03 2 1 0.33 0.02 -0.15 -0.01 0.00 -0.01 0.38 0.03 -0.20 3 6 0.01 0.00 -0.01 0.00 0.00 -0.02 -0.06 0.00 -0.03 4 1 0.33 0.02 0.15 0.01 0.00 -0.01 0.38 0.03 0.20 5 6 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.02 -0.01 -0.07 6 1 0.01 -0.04 -0.58 0.02 0.00 -0.26 0.01 0.04 0.39 7 6 -0.01 0.00 0.02 -0.02 0.01 0.00 0.02 -0.01 0.07 8 1 0.01 -0.04 0.58 -0.02 0.00 -0.26 0.01 0.04 -0.39 9 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.01 0.02 10 1 -0.08 -0.01 -0.04 0.42 0.10 0.30 -0.18 -0.05 -0.19 11 1 -0.14 -0.04 -0.06 0.31 0.01 0.23 -0.22 0.02 -0.18 12 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.01 -0.02 13 1 -0.14 -0.04 0.06 -0.31 -0.01 0.23 -0.22 0.02 0.18 14 1 -0.08 -0.01 0.04 -0.42 -0.10 0.30 -0.18 -0.05 0.19 22 23 24 B A A Frequencies -- 1383.2995 1389.6920 1427.8822 Red. masses -- 1.1226 1.1474 2.8364 Frc consts -- 1.2657 1.3055 3.4072 IR Inten -- 0.2490 2.7015 0.0539 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.03 0.00 -0.01 -0.07 0.00 -0.02 2 1 0.00 0.00 0.00 0.01 0.00 -0.04 -0.02 0.01 -0.05 3 6 0.00 0.00 -0.01 0.03 0.00 -0.01 0.07 0.00 -0.02 4 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.02 -0.01 -0.05 5 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.07 0.01 0.01 6 1 -0.01 0.01 0.05 0.02 0.00 -0.08 0.07 -0.04 -0.44 7 6 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.07 -0.01 0.01 8 1 -0.01 0.01 -0.05 -0.02 0.00 -0.08 -0.07 0.04 -0.44 9 6 0.05 0.02 -0.05 0.00 -0.02 0.07 0.26 0.05 0.07 10 1 -0.29 0.15 0.37 0.27 -0.14 -0.37 -0.34 0.01 -0.08 11 1 -0.15 -0.43 0.20 0.12 0.44 -0.23 -0.24 -0.13 -0.13 12 6 0.05 0.02 0.05 0.00 0.02 0.07 -0.26 -0.05 0.07 13 1 -0.15 -0.43 -0.20 -0.12 -0.44 -0.23 0.24 0.13 -0.13 14 1 -0.29 0.15 -0.37 -0.27 0.14 -0.37 0.34 -0.01 -0.08 25 26 27 B A A Frequencies -- 1456.5739 1494.9791 1844.9445 Red. masses -- 2.4872 4.2677 9.7802 Frc consts -- 3.1090 5.6198 19.6139 IR Inten -- 2.4441 0.9909 2.5564 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.00 -0.04 0.27 0.01 0.03 -0.34 -0.04 0.31 2 1 -0.27 -0.02 0.12 -0.29 -0.02 0.30 -0.01 -0.02 0.18 3 6 0.06 0.00 0.04 -0.27 -0.01 0.03 0.34 0.04 0.31 4 1 -0.27 -0.02 -0.12 0.29 0.02 0.30 0.01 0.02 0.18 5 6 -0.09 0.00 0.09 0.07 -0.01 -0.21 -0.16 -0.04 -0.39 6 1 -0.07 0.00 -0.07 0.03 0.03 0.41 -0.18 0.00 0.01 7 6 -0.09 0.00 -0.09 -0.07 0.01 -0.21 0.16 0.04 -0.39 8 1 -0.07 0.00 0.07 -0.03 -0.03 0.41 0.18 0.00 0.01 9 6 0.12 0.01 0.18 0.10 0.00 0.12 0.01 0.00 0.05 10 1 -0.26 -0.08 -0.20 0.03 -0.02 -0.02 0.05 0.03 0.07 11 1 -0.41 -0.05 -0.21 0.06 0.07 0.02 0.12 -0.02 0.10 12 6 0.12 0.01 -0.18 -0.10 0.00 0.12 -0.01 0.00 0.05 13 1 -0.41 -0.05 0.21 -0.06 -0.07 0.02 -0.12 0.02 0.10 14 1 -0.26 -0.08 0.20 -0.03 0.02 -0.02 -0.05 -0.03 0.07 28 29 30 B A B Frequencies -- 1856.1724 2984.8978 3006.8600 Red. masses -- 9.0676 1.0849 1.0933 Frc consts -- 18.4069 5.6949 5.8237 IR Inten -- 2.8556 0.0002 2.4690 Atom AN X Y Z X Y Z X Y Z 1 6 -0.21 -0.03 0.35 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.26 0.00 0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.21 -0.03 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.26 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.15 0.04 0.41 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.19 0.00 -0.08 -0.01 0.00 0.00 -0.01 0.00 0.00 7 6 0.15 0.04 -0.41 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.19 0.00 0.08 0.01 0.00 0.00 -0.01 0.00 0.00 9 6 0.01 0.00 0.07 0.01 -0.06 -0.01 -0.02 0.06 0.01 10 1 0.03 0.02 0.05 0.03 0.54 -0.19 -0.03 -0.52 0.18 11 1 0.06 -0.05 0.08 -0.21 0.20 0.29 0.23 -0.21 -0.30 12 6 0.01 0.00 -0.07 -0.01 0.06 -0.01 -0.02 0.06 -0.01 13 1 0.06 -0.05 -0.08 0.21 -0.20 0.29 0.23 -0.21 0.30 14 1 0.03 0.02 -0.05 -0.03 -0.54 -0.19 -0.03 -0.52 -0.18 31 32 33 A B B Frequencies -- 3074.8456 3075.9434 3178.4751 Red. masses -- 1.0481 1.0512 1.0759 Frc consts -- 5.8388 5.8598 6.4041 IR Inten -- 2.9436 0.8758 30.1849 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 0.01 0.00 0.03 2 1 0.00 0.00 0.01 0.00 0.00 -0.01 -0.18 0.01 -0.34 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 4 1 0.00 0.00 0.01 0.00 0.00 0.01 -0.18 0.01 0.34 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 0.00 6 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.59 0.03 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 0.00 8 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.59 0.03 -0.01 9 6 0.02 0.00 -0.04 -0.03 -0.01 0.04 0.00 0.00 0.00 10 1 -0.01 -0.40 0.11 0.01 0.42 -0.12 0.00 0.00 0.00 11 1 -0.29 0.32 0.38 0.28 -0.31 -0.37 0.00 0.00 -0.01 12 6 -0.02 0.00 -0.04 -0.03 -0.01 -0.04 0.00 0.00 0.00 13 1 0.29 -0.32 0.38 0.28 -0.31 0.37 0.00 0.00 0.01 14 1 0.01 0.40 0.11 0.01 0.42 0.12 0.00 0.00 0.00 34 35 36 A B A Frequencies -- 3179.7579 3189.4916 3198.1252 Red. masses -- 1.0748 1.0811 1.0883 Frc consts -- 6.4030 6.4797 6.5580 IR Inten -- 22.5348 20.1666 27.4158 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.02 0.00 -0.04 -0.02 0.00 -0.05 2 1 0.15 -0.01 0.28 0.27 -0.02 0.53 0.29 -0.02 0.56 3 6 0.01 0.00 -0.02 -0.02 0.00 0.04 0.02 0.00 -0.05 4 1 -0.15 0.01 0.28 0.27 -0.02 -0.53 -0.29 0.02 0.56 5 6 -0.05 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 6 1 0.63 0.03 0.01 0.38 0.02 0.01 -0.31 -0.02 -0.01 7 6 0.05 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 8 1 -0.63 -0.03 0.01 0.38 0.02 -0.01 0.31 0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 -0.01 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 350.50518 358.33694 679.55297 X 0.00000 0.99152 -0.12994 Y 0.00000 0.12994 0.99152 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): 5.14897 5.03644 2.65578 Zero-point vibrational energy 327637.7 (Joules/Mol) 78.30730 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 143.58 398.32 658.38 783.92 864.83 (Kelvin) 1038.30 1191.73 1203.14 1392.19 1400.65 1413.84 1499.71 1548.68 1581.13 1663.82 1686.26 1699.16 1730.76 1759.60 1793.21 1935.59 1990.26 1999.45 2054.40 2095.68 2150.94 2654.46 2670.61 4294.60 4326.20 4424.01 4425.59 4573.11 4574.96 4588.96 4601.38 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= 0.096776 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= 0.124488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 81.585 19.169 71.942 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 8.316 Vibration 1 0.604 1.949 3.458 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 1.029 0.448 Q Log10(Q) Ln(Q) Total Bot 0.306276D-44 -44.513888 -102.497014 Total V=0 0.768586D+13 12.885692 29.670403 Vib (Bot) 0.208013D-56 -56.681909 -130.514918 Vib (Bot) 1 0.205660D+01 0.313149 0.721052 Vib (Bot) 2 0.695617D+00 -0.157630 -0.362956 Vib (Bot) 3 0.372435D+00 -0.428950 -0.987693 Vib (Bot) 4 0.289450D+00 -0.538426 -1.239773 Vib (Bot) 5 0.248140D+00 -0.605303 -1.393762 Vib (V=0) 0.522001D+01 0.717672 1.652500 Vib (V=0) 1 0.261650D+01 0.417721 0.961839 Vib (V=0) 2 0.135667D+01 0.132474 0.305033 Vib (V=0) 3 0.112346D+01 0.050559 0.116417 Vib (V=0) 4 0.107774D+01 0.032513 0.074864 Vib (V=0) 5 0.105819D+01 0.024563 0.056558 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281579D+08 7.449600 17.153337 Rotational 0.522903D+05 4.718421 10.864566 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010152 -0.000004132 -0.000008060 2 1 0.000002546 -0.000000155 0.000001458 3 6 -0.000010152 0.000004132 -0.000008060 4 1 -0.000002546 0.000000155 0.000001458 5 6 0.000002255 -0.000002843 -0.000002202 6 1 0.000001553 -0.000001374 -0.000002780 7 6 -0.000002255 0.000002843 -0.000002202 8 1 -0.000001553 0.000001374 -0.000002780 9 6 0.000036977 -0.000006401 0.000001955 10 1 -0.000002242 0.000002328 0.000002129 11 1 -0.000001740 0.000001795 0.000007500 12 6 -0.000036977 0.000006401 0.000001955 13 1 0.000001740 -0.000001795 0.000007500 14 1 0.000002242 -0.000002328 0.000002129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036977 RMS 0.000009033 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000026972 RMS 0.000004734 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 --- 0.00063 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 0.10581 Eigenvalues --- 0.11123 0.11386 0.11610 0.11654 0.17005 Eigenvalues --- 0.17826 0.18754 0.31564 0.31684 0.32067 Eigenvalues --- 0.33178 0.35415 0.35656 0.36377 0.36815 Eigenvalues --- 0.40684 0.44332 0.46918 0.50523 0.72844 Eigenvalues --- 0.79639 Angle between quadratic step and forces= 84.39 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00026308 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.64D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07821 0.00000 0.00000 0.00001 0.00001 2.07821 R2 2.73909 0.00001 0.00000 0.00002 0.00002 2.73911 R3 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R4 2.07821 0.00000 0.00000 0.00001 0.00001 2.07821 R5 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R6 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R7 2.80313 -0.00001 0.00000 -0.00003 -0.00003 2.80309 R8 2.07922 0.00000 0.00000 0.00000 0.00000 2.07922 R9 2.80313 -0.00001 0.00000 -0.00003 -0.00003 2.80309 R10 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 R11 2.12300 -0.00001 0.00000 -0.00002 -0.00002 2.12297 R12 2.87332 0.00003 0.00000 0.00009 0.00009 2.87341 R13 2.12300 -0.00001 0.00000 -0.00002 -0.00002 2.12297 R14 2.12798 0.00000 0.00000 0.00000 0.00000 2.12798 A1 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A2 2.12925 0.00000 0.00000 -0.00001 -0.00001 2.12923 A3 2.10343 0.00000 0.00000 0.00001 0.00001 2.10345 A4 2.05051 0.00000 0.00000 0.00000 0.00000 2.05051 A5 2.10343 0.00000 0.00000 0.00001 0.00001 2.10345 A6 2.12925 0.00000 0.00000 -0.00001 -0.00001 2.12923 A7 2.12338 0.00000 0.00000 0.00001 0.00001 2.12339 A8 2.13830 0.00000 0.00000 0.00004 0.00004 2.13834 A9 2.02098 0.00000 0.00000 -0.00005 -0.00005 2.02094 A10 2.12338 0.00000 0.00000 0.00001 0.00001 2.12339 A11 2.13830 0.00000 0.00000 0.00004 0.00004 2.13834 A12 2.02098 0.00000 0.00000 -0.00005 -0.00005 2.02094 A13 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A14 1.90866 0.00000 0.00000 -0.00004 -0.00004 1.90862 A15 2.00044 0.00000 0.00000 0.00006 0.00006 2.00049 A16 1.86197 0.00000 0.00000 0.00004 0.00004 1.86201 A17 1.90861 0.00000 0.00000 -0.00005 -0.00005 1.90856 A18 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A19 2.00044 0.00000 0.00000 0.00006 0.00006 2.00049 A20 1.90866 0.00000 0.00000 -0.00004 -0.00004 1.90862 A21 1.87918 0.00000 0.00000 0.00000 0.00000 1.87918 A22 1.90004 0.00000 0.00000 0.00000 0.00000 1.90004 A23 1.90861 0.00000 0.00000 -0.00005 -0.00005 1.90856 A24 1.86197 0.00000 0.00000 0.00004 0.00004 1.86201 D1 0.13127 0.00000 0.00000 -0.00017 -0.00017 0.13110 D2 -3.01123 0.00000 0.00000 -0.00014 -0.00014 -3.01137 D3 -3.01123 0.00000 0.00000 -0.00014 -0.00014 -3.01137 D4 0.12946 0.00000 0.00000 -0.00011 -0.00011 0.12935 D5 -0.00817 0.00000 0.00000 -0.00002 -0.00002 -0.00819 D6 -3.11351 0.00000 0.00000 -0.00005 -0.00005 -3.11357 D7 3.13436 0.00000 0.00000 -0.00005 -0.00005 3.13432 D8 0.02902 0.00000 0.00000 -0.00008 -0.00008 0.02894 D9 3.13436 0.00000 0.00000 -0.00005 -0.00005 3.13432 D10 0.02902 0.00000 0.00000 -0.00008 -0.00008 0.02894 D11 -0.00817 0.00000 0.00000 -0.00002 -0.00002 -0.00819 D12 -3.11351 0.00000 0.00000 -0.00005 -0.00005 -3.11357 D13 -0.31514 0.00000 0.00000 0.00044 0.00044 -0.31471 D14 -2.45393 0.00000 0.00000 0.00043 0.00043 -2.45350 D15 1.81256 0.00000 0.00000 0.00041 0.00041 1.81296 D16 2.86072 0.00000 0.00000 0.00040 0.00040 2.86112 D17 0.72193 0.00000 0.00000 0.00039 0.00039 0.72232 D18 -1.29476 0.00000 0.00000 0.00037 0.00037 -1.29439 D19 1.81256 0.00000 0.00000 0.00041 0.00041 1.81296 D20 -2.45393 0.00000 0.00000 0.00043 0.00043 -2.45350 D21 -0.31514 0.00000 0.00000 0.00044 0.00044 -0.31471 D22 -1.29476 0.00000 0.00000 0.00037 0.00037 -1.29439 D23 0.72193 0.00000 0.00000 0.00039 0.00039 0.72232 D24 2.86072 0.00000 0.00000 0.00040 0.00040 2.86112 D25 0.43556 0.00000 0.00000 -0.00058 -0.00058 0.43498 D26 2.57901 0.00000 0.00000 -0.00059 -0.00059 2.57841 D27 -1.67603 0.00000 0.00000 -0.00057 -0.00057 -1.67660 D28 -1.67603 0.00000 0.00000 -0.00057 -0.00057 -1.67660 D29 0.46742 0.00000 0.00000 -0.00059 -0.00059 0.46683 D30 2.49557 0.00000 0.00000 -0.00057 -0.00057 2.49500 D31 2.57901 0.00000 0.00000 -0.00059 -0.00059 2.57841 D32 -1.56073 0.00000 0.00000 -0.00061 -0.00061 -1.56134 D33 0.46742 0.00000 0.00000 -0.00059 -0.00059 0.46683 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000895 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-4.456439D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4495 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3428 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0997 -DE/DX = 0.0 ! ! R5 R(3,5) 1.3428 -DE/DX = 0.0 ! ! R6 R(5,6) 1.1003 -DE/DX = 0.0 ! ! R7 R(5,12) 1.4834 -DE/DX = 0.0 ! ! R8 R(7,8) 1.1003 -DE/DX = 0.0 ! ! R9 R(7,9) 1.4834 -DE/DX = 0.0 ! ! R10 R(9,10) 1.1261 -DE/DX = 0.0 ! ! R11 R(9,11) 1.1234 -DE/DX = 0.0 ! ! R12 R(9,12) 1.5205 -DE/DX = 0.0 ! ! R13 R(12,13) 1.1234 -DE/DX = 0.0 ! ! R14 R(12,14) 1.1261 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.4853 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.9968 -DE/DX = 0.0 ! ! A3 A(3,1,7) 120.5178 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.4853 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.5178 -DE/DX = 0.0 ! ! A6 A(4,3,5) 121.9968 -DE/DX = 0.0 ! ! A7 A(3,5,6) 121.6606 -DE/DX = 0.0 ! ! A8 A(3,5,12) 122.5157 -DE/DX = 0.0 ! ! A9 A(6,5,12) 115.7938 -DE/DX = 0.0 ! ! A10 A(1,7,8) 121.6606 -DE/DX = 0.0 ! ! A11 A(1,7,9) 122.5157 -DE/DX = 0.0 ! ! A12 A(8,7,9) 115.7938 -DE/DX = 0.0 ! ! A13 A(7,9,10) 107.6692 -DE/DX = 0.0 ! ! A14 A(7,9,11) 109.3584 -DE/DX = 0.0 ! ! A15 A(7,9,12) 114.6165 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6832 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.3554 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.8643 -DE/DX = 0.0 ! ! A19 A(5,12,9) 114.6165 -DE/DX = 0.0 ! ! A20 A(5,12,13) 109.3584 -DE/DX = 0.0 ! ! A21 A(5,12,14) 107.6692 -DE/DX = 0.0 ! ! A22 A(9,12,13) 108.8643 -DE/DX = 0.0 ! ! A23 A(9,12,14) 109.3554 -DE/DX = 0.0 ! ! A24 A(13,12,14) 106.6832 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 7.521 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -172.5308 -DE/DX = 0.0 ! ! D3 D(7,1,3,4) -172.5308 -DE/DX = 0.0 ! ! D4 D(7,1,3,5) 7.4174 -DE/DX = 0.0 ! ! D5 D(2,1,7,8) -0.4683 -DE/DX = 0.0 ! ! D6 D(2,1,7,9) -178.3912 -DE/DX = 0.0 ! ! D7 D(3,1,7,8) 179.5858 -DE/DX = 0.0 ! ! D8 D(3,1,7,9) 1.663 -DE/DX = 0.0 ! ! D9 D(1,3,5,6) 179.5858 -DE/DX = 0.0 ! ! D10 D(1,3,5,12) 1.663 -DE/DX = 0.0 ! ! D11 D(4,3,5,6) -0.4683 -DE/DX = 0.0 ! ! D12 D(4,3,5,12) -178.3912 -DE/DX = 0.0 ! ! D13 D(3,5,12,9) -18.0565 -DE/DX = 0.0 ! ! D14 D(3,5,12,13) -140.6 -DE/DX = 0.0 ! ! D15 D(3,5,12,14) 103.852 -DE/DX = 0.0 ! ! D16 D(6,5,12,9) 163.9071 -DE/DX = 0.0 ! ! D17 D(6,5,12,13) 41.3636 -DE/DX = 0.0 ! ! D18 D(6,5,12,14) -74.1844 -DE/DX = 0.0 ! ! D19 D(1,7,9,10) 103.852 -DE/DX = 0.0 ! ! D20 D(1,7,9,11) -140.6 -DE/DX = 0.0 ! ! D21 D(1,7,9,12) -18.0565 -DE/DX = 0.0 ! ! D22 D(8,7,9,10) -74.1844 -DE/DX = 0.0 ! ! D23 D(8,7,9,11) 41.3636 -DE/DX = 0.0 ! ! D24 D(8,7,9,12) 163.9071 -DE/DX = 0.0 ! ! D25 D(7,9,12,5) 24.9558 -DE/DX = 0.0 ! ! D26 D(7,9,12,13) 147.7663 -DE/DX = 0.0 ! ! D27 D(7,9,12,14) -96.0293 -DE/DX = 0.0 ! ! D28 D(10,9,12,5) -96.0293 -DE/DX = 0.0 ! ! D29 D(10,9,12,13) 26.7812 -DE/DX = 0.0 ! ! D30 D(10,9,12,14) 142.9855 -DE/DX = 0.0 ! ! D31 D(11,9,12,5) 147.7663 -DE/DX = 0.0 ! ! D32 D(11,9,12,13) -89.4232 -DE/DX = 0.0 ! ! D33 D(11,9,12,14) 26.7812 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-266|Freq|RAM1|ZDO|C6H8|SA4213|10-Dec-2015|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||Opt_C yHexDiEne_SemiAM1 SA4213TS||0,1|C,0.7243286691,-0.024189503,1.28133872 08|H,1.2294631821,-0.1050807958,2.2548489154|C,-0.7243286691,0.0241895 03,1.2813387208|H,-1.2294631821,0.1050807958,2.2548489154|C,-1.4083175 865,-0.0278342595,0.1269969695|H,-2.5080150251,0.0007106852,0.10552538 03|C,1.4083175865,0.0278342595,0.1269969695|H,2.5080150251,-0.00071068 52,0.1055253803|C,0.7405537274,0.1719257763,-1.1896891564|H,0.87626064 53,1.2377136936,-1.5269315534|H,1.2635230912,-0.4744838338,-1.94518728 62|C,-0.7405537274,-0.1719257763,-1.1896891564|H,-1.2635230912,0.47448 38338,-1.9451872862|H,-0.8762606453,-1.2377136936,-1.5269315534||Versi 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00004528,-0.00005952,0.00005407,-0.00313564,-0.00495367,0.00339613,-0. 00016209,0.00015749,0.00012478,0.00086746,0.00046482,0.00037353,-0.009 20630,-0.06647464,-0.05747985,-0.00120999,0.01654140,0.00496739,0.0060 7259,0.08220545,0.07159808||-0.00001015,0.00000413,0.00000806,-0.00000 255,0.00000016,-0.00000146,0.00001015,-0.00000413,0.00000806,0.0000025 5,-0.00000016,-0.00000146,-0.00000225,0.00000284,0.00000220,-0.0000015 5,0.00000137,0.00000278,0.00000225,-0.00000284,0.00000220,0.00000155,- 0.00000137,0.00000278,-0.00003698,0.00000640,-0.00000195,0.00000224,-0 .00000233,-0.00000213,0.00000174,-0.00000180,-0.00000750,0.00003698,-0 .00000640,-0.00000195,-0.00000174,0.00000180,-0.00000750,-0.00000224,0 .00000233,-0.00000213|||@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 10 14:07:50 2015.