Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6844. 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 18-Jan-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cop e Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.96327 -0.7541 0.84078 H -4.53075 -1.64631 0.43854 H -5.90833 -0.79818 1.34061 C -4.31824 0.43154 0.71937 H -4.75076 1.32374 1.12161 C -2.95806 0.49498 0. H -3.07196 0.15675 -1.00873 H -2.25577 -0.13152 0.5091 C -2.44473 1.9469 -0.00028 H -1.50058 1.9915 0.50122 C -3.45684 2.84935 0.72966 H -4.44352 2.97232 0.33438 C -3.10212 3.48829 1.87093 H -2.11691 3.3692 2.27103 H -3.80969 4.11401 2.37365 H -2.32898 2.28409 -1.00915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.54 estimate D2E/DX2 ! ! R11 R(9,16) 1.07 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.3552 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8865 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.2269 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.8865 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.2269 estimate D2E/DX2 ! ! A5 A(1,4,6) 119.8865 estimate D2E/DX2 ! ! A6 A(5,4,6) 119.8865 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4713 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,16) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A17 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A19 A(9,11,12) 119.8865 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.2269 estimate D2E/DX2 ! ! A21 A(12,11,13) 119.8865 estimate D2E/DX2 ! ! A22 A(11,13,14) 120.2269 estimate D2E/DX2 ! ! A23 A(11,13,15) 119.8865 estimate D2E/DX2 ! ! A24 A(14,13,15) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 59.9889 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -60.0111 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 179.9889 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -120.0111 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 119.9889 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -0.0111 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 120.49 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 0.49 estimate D2E/DX2 ! ! D13 D(4,6,9,16) -119.51 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -119.51 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 120.49 estimate D2E/DX2 ! ! D16 D(7,6,9,16) 0.49 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 0.49 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -119.51 estimate D2E/DX2 ! ! D19 D(8,6,9,16) 120.49 estimate D2E/DX2 ! ! D20 D(6,9,11,12) -63.4755 estimate D2E/DX2 ! ! D21 D(6,9,11,13) 116.5245 estimate D2E/DX2 ! ! D22 D(10,9,11,12) 176.5245 estimate D2E/DX2 ! ! D23 D(10,9,11,13) -3.4755 estimate D2E/DX2 ! ! D24 D(16,9,11,12) 56.5245 estimate D2E/DX2 ! ! D25 D(16,9,11,13) -123.4755 estimate D2E/DX2 ! ! D26 D(9,11,13,14) 0.0 estimate D2E/DX2 ! ! D27 D(9,11,13,15) 180.0 estimate D2E/DX2 ! ! D28 D(12,11,13,14) 180.0 estimate D2E/DX2 ! ! D29 D(12,11,13,15) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.963274 -0.754104 0.840785 2 1 0 -4.530750 -1.646306 0.438542 3 1 0 -5.908333 -0.798181 1.340606 4 6 0 -4.318237 0.431540 0.719369 5 1 0 -4.750761 1.323741 1.121612 6 6 0 -2.958059 0.494977 0.000000 7 1 0 -3.071959 0.156749 -1.008726 8 1 0 -2.255767 -0.131524 0.509100 9 6 0 -2.444726 1.946903 -0.000281 10 1 0 -1.500583 1.991497 0.501222 11 6 0 -3.456839 2.849352 0.729661 12 1 0 -4.443515 2.972325 0.334380 13 6 0 -3.102119 3.488291 1.870931 14 1 0 -2.116910 3.369197 2.271030 15 1 0 -3.809688 4.114007 2.373649 16 1 0 -2.328982 2.284089 -1.009146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.852234 0.000000 4 C 1.355200 2.107479 2.103938 0.000000 5 H 2.107479 3.055514 2.427032 1.070000 0.000000 6 C 2.507591 2.692725 3.489068 1.540000 2.271265 7 H 2.797752 2.733800 3.804769 2.148263 2.952726 8 H 2.797895 2.734061 3.804874 2.148263 2.952619 9 C 3.787601 4.177944 4.618445 2.514809 2.639086 10 H 4.432140 4.734918 5.283477 3.228038 3.375565 11 C 3.907249 4.631303 4.437068 2.566696 2.038467 12 H 3.796428 4.620628 4.168320 2.572839 1.852555 13 C 4.745842 5.518768 5.150720 3.485507 2.822193 14 H 5.210471 5.860026 5.710308 3.985388 3.527354 15 H 5.232489 6.119295 5.440687 4.068885 3.199812 16 H 4.426325 4.731975 5.275744 3.221310 3.365622 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.848766 2.253349 1.070000 0.000000 11 C 2.514809 3.228038 3.221310 1.540000 2.148263 12 H 2.907858 3.407721 3.801400 2.271265 3.106559 13 C 3.532855 4.403692 3.959034 2.511867 2.584843 14 H 3.758490 4.689216 3.921572 2.699859 2.325971 15 H 4.410993 5.257813 4.890373 3.492135 3.652807 16 H 2.148263 2.253351 2.854053 1.070000 1.747303 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.355200 2.103938 0.000000 14 H 2.107479 3.053066 1.070000 0.000000 15 H 2.103938 2.421527 1.070000 1.852234 0.000000 16 H 2.148263 2.598073 3.216006 3.461502 4.121213 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.488898 -0.724835 0.084390 2 1 0 3.197091 0.028522 0.359734 3 1 0 2.814321 -1.732961 -0.066216 4 6 0 1.181194 -0.406543 -0.074250 5 1 0 0.473000 -1.159901 -0.349594 6 6 0 0.712828 1.044405 0.142510 7 1 0 1.222160 1.689692 -0.542388 8 1 0 0.932948 1.344132 1.145810 9 6 0 -0.805404 1.135237 -0.098991 10 1 0 -1.287620 1.485190 0.789772 11 6 0 -1.351245 -0.257560 -0.464744 12 1 0 -1.021723 -0.740945 -1.360653 13 6 0 -2.247507 -0.873094 0.344206 14 1 0 -2.580747 -0.394698 1.241417 15 1 0 -2.623201 -1.840807 0.084812 16 1 0 -0.998808 1.816116 -0.901423 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5800684 2.1322797 1.7348246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6487036021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723026. 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(RHF) = -231.660489032 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0019 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18012 -11.16912 -11.16628 -11.16351 -11.15996 Alpha occ. eigenvalues -- -11.15344 -1.10007 -1.03319 -0.97305 -0.85614 Alpha occ. eigenvalues -- -0.79506 -0.72978 -0.65507 -0.62825 -0.60906 Alpha occ. eigenvalues -- -0.59513 -0.55032 -0.52246 -0.50306 -0.48328 Alpha occ. eigenvalues -- -0.45732 -0.35584 -0.34251 Alpha virt. eigenvalues -- 0.17609 0.18569 0.27252 0.28927 0.30328 Alpha virt. eigenvalues -- 0.31250 0.33957 0.35158 0.36013 0.38098 Alpha virt. eigenvalues -- 0.42154 0.42901 0.45570 0.46608 0.56075 Alpha virt. eigenvalues -- 0.56858 0.59389 0.87450 0.93004 0.94193 Alpha virt. eigenvalues -- 0.96333 1.00356 1.01617 1.03145 1.06343 Alpha virt. eigenvalues -- 1.07397 1.09831 1.10803 1.11683 1.13757 Alpha virt. eigenvalues -- 1.18705 1.20769 1.30337 1.31480 1.34943 Alpha virt. eigenvalues -- 1.35730 1.36612 1.39093 1.42623 1.43222 Alpha virt. eigenvalues -- 1.43769 1.46962 1.62411 1.66871 1.69272 Alpha virt. eigenvalues -- 1.78762 1.79223 2.04127 2.09664 2.27166 Alpha virt. eigenvalues -- 2.72587 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218409 0.401787 0.395497 0.537973 -0.036345 -0.089796 2 H 0.401787 0.469203 -0.019460 -0.056029 0.001854 -0.001319 3 H 0.395497 -0.019460 0.466445 -0.051550 -0.000894 0.002551 4 C 0.537973 -0.056029 -0.051550 5.341134 0.398465 0.280673 5 H -0.036345 0.001854 -0.000894 0.398465 0.429998 -0.032728 6 C -0.089796 -0.001319 0.002551 0.280673 -0.032728 5.489820 7 H -0.002119 0.000693 -0.000017 -0.045366 0.001536 0.389245 8 H -0.002410 0.000699 -0.000015 -0.044038 0.001469 0.391006 9 C 0.004320 -0.000001 -0.000070 -0.073799 -0.006955 0.199767 10 H -0.000070 -0.000001 0.000001 0.003020 0.000194 -0.042741 11 C 0.000023 -0.000022 -0.000003 -0.054104 -0.004562 -0.079451 12 H 0.000106 -0.000005 0.000005 -0.006993 -0.004896 0.001044 13 C -0.000008 -0.000002 0.000002 -0.004082 -0.000238 0.003040 14 H 0.000001 0.000000 0.000000 -0.000004 -0.000003 0.000048 15 H 0.000002 0.000000 0.000000 0.000052 0.000237 -0.000110 16 H -0.000074 -0.000001 0.000001 0.003129 0.000301 -0.047376 7 8 9 10 11 12 1 C -0.002119 -0.002410 0.004320 -0.000070 0.000023 0.000106 2 H 0.000693 0.000699 -0.000001 -0.000001 -0.000022 -0.000005 3 H -0.000017 -0.000015 -0.000070 0.000001 -0.000003 0.000005 4 C -0.045366 -0.044038 -0.073799 0.003020 -0.054104 -0.006993 5 H 0.001536 0.001469 -0.006955 0.000194 -0.004562 -0.004896 6 C 0.389245 0.391006 0.199767 -0.042741 -0.079451 0.001044 7 H 0.484767 -0.021467 -0.042357 0.001917 0.003410 -0.000005 8 H -0.021467 0.477030 -0.041319 -0.004529 0.003309 -0.000013 9 C -0.042357 -0.041319 5.451271 0.397567 0.283066 -0.032075 10 H 0.001917 -0.004529 0.397567 0.479594 -0.046307 0.001611 11 C 0.003410 0.003309 0.283066 -0.046307 5.366295 0.403400 12 H -0.000005 -0.000013 -0.032075 0.001611 0.403400 0.444693 13 C -0.000045 -0.000026 -0.083890 0.000768 0.534534 -0.038313 14 H -0.000001 -0.000010 -0.001684 0.002104 -0.053440 0.001923 15 H 0.000001 0.000001 0.002737 0.000094 -0.052751 -0.001222 16 H -0.004164 0.001980 0.389842 -0.020820 -0.046470 -0.000568 13 14 15 16 1 C -0.000008 0.000001 0.000002 -0.000074 2 H -0.000002 0.000000 0.000000 -0.000001 3 H 0.000002 0.000000 0.000000 0.000001 4 C -0.004082 -0.000004 0.000052 0.003129 5 H -0.000238 -0.000003 0.000237 0.000301 6 C 0.003040 0.000048 -0.000110 -0.047376 7 H -0.000045 -0.000001 0.000001 -0.004164 8 H -0.000026 -0.000010 0.000001 0.001980 9 C -0.083890 -0.001684 0.002737 0.389842 10 H 0.000768 0.002104 0.000094 -0.020820 11 C 0.534534 -0.053440 -0.052751 -0.046470 12 H -0.038313 0.001923 -0.001222 -0.000568 13 C 5.209246 0.400764 0.394100 0.001139 14 H 0.400764 0.460449 -0.018721 0.000071 15 H 0.394100 -0.018721 0.467205 -0.000060 16 H 0.001139 0.000071 -0.000060 0.494111 Mulliken charges: 1 1 C -0.427295 2 H 0.202603 3 H 0.207507 4 C -0.228480 5 H 0.252567 6 C -0.463672 7 H 0.233972 8 H 0.238332 9 C -0.446419 10 H 0.227600 11 C -0.256927 12 H 0.231308 13 C -0.416989 14 H 0.208501 15 H 0.208435 16 H 0.228958 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017186 4 C 0.024087 6 C 0.008632 9 C 0.010140 11 C -0.025619 13 C -0.000053 Electronic spatial extent (au): = 739.4865 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0901 Y= 0.4041 Z= -0.0844 Tot= 0.4226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5743 YY= -37.0024 ZZ= -39.6227 XY= 1.0872 XZ= -0.7020 YZ= 1.4875 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5078 YY= 2.0641 ZZ= -0.5562 XY= 1.0872 XZ= -0.7020 YZ= 1.4875 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.7820 YYY= -1.7458 ZZZ= 0.3980 XYY= -0.1134 XXY= -1.7997 XXZ= 6.5598 XZZ= -4.3105 YZZ= 2.7638 YYZ= -2.4720 XYZ= -0.0570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -711.1082 YYYY= -233.7445 ZZZZ= -78.0920 XXXY= 7.2026 XXXZ= -7.5528 YYYX= 1.0070 YYYZ= 2.2748 ZZZX= -2.0781 ZZZY= 3.6235 XXYY= -145.0570 XXZZ= -135.9350 YYZZ= -52.2707 XXYZ= 2.5098 YYXZ= -0.3708 ZZXY= 2.4150 N-N= 2.196487036021D+02 E-N=-9.774866967950D+02 KE= 2.312323790200D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020159208 0.050313774 -0.001623406 2 1 -0.002736778 -0.004982207 0.000696430 3 1 -0.002221243 -0.005319925 0.000221640 4 6 -0.018194488 -0.071598975 -0.003903817 5 1 0.000774233 -0.012951654 0.001238117 6 6 -0.020980940 0.012766254 0.011388722 7 1 -0.001157928 -0.006811927 -0.007214979 8 1 0.004305374 -0.007670165 0.003107279 9 6 -0.022531025 0.010357978 0.007734432 10 1 0.007177669 0.005321600 0.002850354 11 6 0.047392499 0.037616179 0.036614007 12 1 0.002248612 0.004187591 -0.006189683 13 6 -0.020174415 -0.021084724 -0.045452847 14 1 0.000325523 0.001862531 0.004150338 15 1 0.002079811 0.002526894 0.004868447 16 1 0.003533890 0.005466775 -0.008485034 ------------------------------------------------------------------- Cartesian Forces: Max 0.071598975 RMS 0.019622059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086716087 RMS 0.019765926 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01219 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-8.37170322D-02 EMin= 2.36824037D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.26315226 RMS(Int)= 0.01132397 Iteration 2 RMS(Cart)= 0.02065800 RMS(Int)= 0.00077268 Iteration 3 RMS(Cart)= 0.00029283 RMS(Int)= 0.00076783 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00076783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00279 0.00000 0.00376 0.00376 2.02577 R2 2.02201 0.00228 0.00000 0.00308 0.00308 2.02509 R3 2.56096 -0.04230 0.00000 -0.04179 -0.04179 2.51917 R4 2.02201 -0.01065 0.00000 -0.01437 -0.01437 2.00764 R5 2.91018 0.00222 0.00000 0.00370 0.00370 2.91388 R6 2.02201 0.00908 0.00000 0.01225 0.01225 2.03426 R7 2.02201 0.00880 0.00000 0.01187 0.01187 2.03388 R8 2.91018 0.05029 0.00000 0.08390 0.08390 2.99408 R9 2.02201 0.00789 0.00000 0.01065 0.01065 2.03266 R10 2.91018 -0.00908 0.00000 -0.01515 -0.01515 2.89503 R11 2.02201 0.01011 0.00000 0.01364 0.01364 2.03564 R12 2.02201 0.00069 0.00000 0.00094 0.00094 2.02294 R13 2.56096 -0.04321 0.00000 -0.04268 -0.04268 2.51828 R14 2.02201 0.00164 0.00000 0.00222 0.00222 2.02423 R15 2.02201 0.00239 0.00000 0.00323 0.00323 2.02523 A1 2.09241 -0.00694 0.00000 -0.01753 -0.01753 2.07489 A2 2.09836 0.00317 0.00000 0.00801 0.00801 2.10636 A3 2.09241 0.00377 0.00000 0.00952 0.00952 2.10194 A4 2.09836 -0.00985 0.00000 -0.02329 -0.02329 2.07506 A5 2.09241 0.00632 0.00000 0.01281 0.01280 2.10521 A6 2.09241 0.00353 0.00000 0.01048 0.01047 2.10288 A7 1.91063 -0.02512 0.00000 -0.04497 -0.04669 1.86394 A8 1.91063 -0.02900 0.00000 -0.05994 -0.06086 1.84977 A9 1.91063 0.08672 0.00000 0.18397 0.18395 2.09459 A10 1.91063 0.00967 0.00000 -0.00748 -0.01073 1.89991 A11 1.91063 -0.02153 0.00000 -0.03549 -0.03617 1.87446 A12 1.91063 -0.02073 0.00000 -0.03609 -0.03548 1.87516 A13 1.91063 -0.01905 0.00000 -0.03216 -0.03214 1.87849 A14 1.91063 0.07698 0.00000 0.16350 0.16345 2.07409 A15 1.91063 -0.01720 0.00000 -0.02687 -0.02667 1.88397 A16 1.91063 -0.02357 0.00000 -0.04543 -0.04657 1.86406 A17 1.91063 0.00821 0.00000 -0.00803 -0.01062 1.90001 A18 1.91063 -0.02538 0.00000 -0.05102 -0.05238 1.85826 A19 2.09241 -0.00910 0.00000 -0.01978 -0.01983 2.07258 A20 2.09836 0.01283 0.00000 0.02600 0.02595 2.12431 A21 2.09241 -0.00373 0.00000 -0.00622 -0.00627 2.08615 A22 2.09836 0.00205 0.00000 0.00519 0.00518 2.10354 A23 2.09241 0.00439 0.00000 0.01108 0.01108 2.10350 A24 2.09241 -0.00644 0.00000 -0.01627 -0.01627 2.07614 D1 3.14159 0.00074 0.00000 0.00462 0.00457 -3.13702 D2 0.00000 -0.00048 0.00000 -0.00316 -0.00312 -0.00312 D3 0.00000 0.00058 0.00000 0.00373 0.00368 0.00368 D4 3.14159 -0.00064 0.00000 -0.00406 -0.00401 3.13758 D5 1.04700 -0.01133 0.00000 -0.04195 -0.04077 1.00624 D6 -1.04739 0.00997 0.00000 0.03146 0.02985 -1.01754 D7 3.14140 0.00003 0.00000 -0.00030 0.00020 -3.14158 D8 -2.09459 -0.01253 0.00000 -0.04971 -0.04858 -2.14317 D9 2.09420 0.00876 0.00000 0.02370 0.02204 2.11624 D10 -0.00019 -0.00118 0.00000 -0.00806 -0.00761 -0.00781 D11 2.10295 0.00331 0.00000 0.00654 0.00657 2.10952 D12 0.00855 -0.00330 0.00000 -0.01826 -0.01813 -0.00957 D13 -2.08584 -0.00883 0.00000 -0.03945 -0.03961 -2.12545 D14 -2.08584 0.01246 0.00000 0.04238 0.04240 -2.04344 D15 2.10295 0.00586 0.00000 0.01759 0.01771 2.12065 D16 0.00855 0.00033 0.00000 -0.00360 -0.00378 0.00477 D17 0.00855 -0.00157 0.00000 -0.01061 -0.01057 -0.00202 D18 -2.08584 -0.00818 0.00000 -0.03541 -0.03526 -2.12111 D19 2.10295 -0.01371 0.00000 -0.05660 -0.05675 2.04620 D20 -1.10786 -0.00387 0.00000 -0.02483 -0.02460 -1.13246 D21 2.03374 -0.00091 0.00000 -0.00582 -0.00565 2.02808 D22 3.08093 -0.01325 0.00000 -0.05775 -0.05656 3.02437 D23 -0.06066 -0.01029 0.00000 -0.03874 -0.03761 -0.09827 D24 0.98654 0.00667 0.00000 0.01115 0.00982 0.99636 D25 -2.15505 0.00963 0.00000 0.03016 0.02877 -2.12628 D26 0.00000 -0.00206 0.00000 -0.01273 -0.01277 -0.01277 D27 3.14159 -0.00150 0.00000 -0.00961 -0.00965 3.13194 D28 3.14159 0.00090 0.00000 0.00628 0.00632 -3.13527 D29 0.00000 0.00146 0.00000 0.00940 0.00944 0.00944 Item Value Threshold Converged? Maximum Force 0.086716 0.000450 NO RMS Force 0.019766 0.000300 NO Maximum Displacement 0.831045 0.001800 NO RMS Displacement 0.272744 0.001200 NO Predicted change in Energy=-4.024323D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.963195 -1.032226 0.731362 2 1 0 -4.423513 -1.837387 0.273518 3 1 0 -5.910216 -1.237951 1.188772 4 6 0 -4.466567 0.204896 0.734044 5 1 0 -5.023532 0.980605 1.199608 6 6 0 -3.101917 0.504788 0.081789 7 1 0 -3.174042 0.195377 -0.946744 8 1 0 -2.388235 -0.124302 0.585063 9 6 0 -2.525291 1.980489 0.093282 10 1 0 -1.577990 1.956137 0.602221 11 6 0 -3.351674 3.091608 0.748627 12 1 0 -4.294630 3.355414 0.315957 13 6 0 -2.916438 3.746667 1.824419 14 1 0 -1.972679 3.499753 2.266876 15 1 0 -3.506442 4.526897 2.262246 16 1 0 -2.364144 2.281788 -0.928308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071990 0.000000 3 H 1.071632 1.845887 0.000000 4 C 1.333086 2.094005 2.091102 0.000000 5 H 2.067459 3.026342 2.389208 1.062396 0.000000 6 C 2.499743 2.696137 3.485554 1.541960 2.273439 7 H 2.743013 2.679990 3.755197 2.120320 2.940072 8 H 2.734255 2.678446 3.742863 2.109509 2.922889 9 C 3.927719 4.267541 4.797517 2.707740 2.909456 10 H 4.517368 4.753511 5.414279 3.380547 3.630468 11 C 4.427563 5.066514 5.048262 3.094561 2.730354 12 H 4.457682 5.194574 4.946810 3.182786 2.636638 13 C 5.312421 5.988174 5.849203 4.016960 3.532894 14 H 5.642679 6.202026 6.253986 4.407395 4.097911 15 H 5.947234 6.730540 6.337503 4.683688 4.000869 16 H 4.526838 4.759515 5.426345 3.390734 3.646019 6 7 8 9 10 6 C 0.000000 7 H 1.076483 0.000000 8 H 1.076281 1.751034 0.000000 9 C 1.584400 2.165446 2.165821 0.000000 10 H 2.167860 2.836714 2.232716 1.075636 0.000000 11 C 2.683038 3.360653 3.361109 1.531983 2.111087 12 H 3.098947 3.582732 3.976832 2.251791 3.069211 13 C 3.685233 4.511914 4.098708 2.503840 2.547786 14 H 3.875513 4.763352 4.016835 2.708884 2.304259 15 H 4.592972 5.400941 5.069219 3.485864 3.617101 16 H 2.173094 2.238166 2.842560 1.077217 1.751173 11 12 13 14 15 11 C 0.000000 12 H 1.070496 0.000000 13 C 1.332615 2.080373 0.000000 14 H 2.091241 3.036177 1.071174 0.000000 15 H 2.091662 2.404506 1.071707 1.845934 0.000000 16 H 2.107874 2.535280 3.166766 3.441785 4.065094 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.761153 -0.586850 0.090041 2 1 0 3.360234 0.267424 0.335966 3 1 0 3.239673 -1.538750 -0.025286 4 6 0 1.442771 -0.470145 -0.069227 5 1 0 0.875981 -1.336250 -0.308597 6 6 0 0.749052 0.896405 0.100874 7 1 0 1.212843 1.569973 -0.599140 8 1 0 0.977556 1.222355 1.100836 9 6 0 -0.818839 1.018637 -0.091743 10 1 0 -1.231978 1.392087 0.828498 11 6 0 -1.618137 -0.235566 -0.459258 12 1 0 -1.436712 -0.702974 -1.405078 13 6 0 -2.542317 -0.741384 0.356771 14 1 0 -2.740936 -0.283087 1.304362 15 1 0 -3.096555 -1.614790 0.076529 16 1 0 -1.002203 1.737429 -0.872840 --------------------------------------------------------------------- Rotational constants (GHZ): 7.8997657 1.6922961 1.4869580 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3318604442 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009381 -0.003329 0.001618 Ang= 1.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722469. 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(RHF) = -231.675152539 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007268292 0.025967807 0.001400220 2 1 -0.002082866 -0.004018302 0.000189944 3 1 -0.000343758 -0.003859023 -0.000595028 4 6 0.003952529 -0.021812654 -0.007307403 5 1 -0.000517307 0.009435083 0.002913097 6 6 -0.012430001 0.010576998 0.006939939 7 1 0.002517462 -0.003923042 -0.003834786 8 1 0.005328780 -0.003252979 -0.001494975 9 6 -0.016434808 0.003835743 0.006164246 10 1 0.005777382 0.000571396 -0.001203409 11 6 0.014062684 -0.004376280 0.019817672 12 1 -0.002710487 -0.001520863 -0.003451311 13 6 -0.012427612 -0.010857583 -0.020657436 14 1 0.000673263 0.002175000 0.003670034 15 1 0.002733919 0.001875618 0.002648334 16 1 0.004632528 -0.000816917 -0.005199139 ------------------------------------------------------------------- Cartesian Forces: Max 0.025967807 RMS 0.008628736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019874110 RMS 0.006126311 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.47D-02 DEPred=-4.02D-02 R= 3.64D-01 Trust test= 3.64D-01 RLast= 3.33D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.01197 0.01228 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03306 Eigenvalues --- 0.03411 0.05204 0.05462 0.10169 0.10347 Eigenvalues --- 0.13353 0.13463 0.15840 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16050 0.21682 0.22000 Eigenvalues --- 0.22173 0.27669 0.28261 0.28519 0.36827 Eigenvalues --- 0.36996 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.51265 Eigenvalues --- 0.53922 0.60951 RFO step: Lambda=-4.49426104D-03 EMin= 2.36819813D-03 Quartic linear search produced a step of -0.26064. Iteration 1 RMS(Cart)= 0.09321050 RMS(Int)= 0.00330849 Iteration 2 RMS(Cart)= 0.00467399 RMS(Int)= 0.00013810 Iteration 3 RMS(Cart)= 0.00001168 RMS(Int)= 0.00013782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02577 0.00189 -0.00098 0.00539 0.00441 2.03018 R2 2.02509 0.00079 -0.00080 0.00293 0.00213 2.02722 R3 2.51917 -0.01859 0.01089 -0.04535 -0.03446 2.48471 R4 2.00764 0.00844 0.00375 0.01013 0.01388 2.02152 R5 2.91388 -0.00987 -0.00097 -0.02368 -0.02464 2.88924 R6 2.03426 0.00462 -0.00319 0.01456 0.01137 2.04562 R7 2.03388 0.00474 -0.00309 0.01461 0.01152 2.04539 R8 2.99408 -0.00982 -0.02187 0.00980 -0.01207 2.98201 R9 2.03266 0.00451 -0.00278 0.01361 0.01084 2.04349 R10 2.89503 -0.00960 0.00395 -0.03083 -0.02688 2.86815 R11 2.03564 0.00540 -0.00355 0.01670 0.01314 2.04879 R12 2.02294 0.00341 -0.00024 0.00711 0.00687 2.02981 R13 2.51828 -0.01787 0.01112 -0.04479 -0.03367 2.48461 R14 2.02423 0.00161 -0.00058 0.00415 0.00357 2.02780 R15 2.02523 0.00094 -0.00084 0.00329 0.00245 2.02768 A1 2.07489 -0.00537 0.00457 -0.02961 -0.02504 2.04985 A2 2.10636 0.00297 -0.00209 0.01584 0.01376 2.12012 A3 2.10194 0.00240 -0.00248 0.01377 0.01128 2.11322 A4 2.07506 0.00121 0.00607 0.00256 0.00861 2.08367 A5 2.10521 0.00789 -0.00334 0.03083 0.02747 2.13268 A6 2.10288 -0.00910 -0.00273 -0.03331 -0.03607 2.06682 A7 1.86394 0.00661 0.01217 -0.00015 0.01228 1.87622 A8 1.84977 0.00773 0.01586 0.00623 0.02216 1.87193 A9 2.09459 -0.01987 -0.04795 -0.00203 -0.05001 2.04458 A10 1.89991 -0.00439 0.00280 0.00298 0.00637 1.90627 A11 1.87446 0.00600 0.00943 -0.00060 0.00897 1.88343 A12 1.87516 0.00434 0.00925 -0.00579 0.00342 1.87858 A13 1.87849 0.00552 0.00838 0.00269 0.01122 1.88971 A14 2.07409 -0.01798 -0.04260 -0.00267 -0.04528 2.02881 A15 1.88397 0.00329 0.00695 -0.01116 -0.00422 1.87975 A16 1.86406 0.00608 0.01214 0.00398 0.01639 1.88045 A17 1.90001 -0.00413 0.00277 0.00067 0.00388 1.90389 A18 1.85826 0.00757 0.01365 0.00685 0.02048 1.87874 A19 2.07258 -0.00736 0.00517 -0.03495 -0.02991 2.04267 A20 2.12431 0.00834 -0.00676 0.03737 0.03047 2.15478 A21 2.08615 -0.00098 0.00163 -0.00198 -0.00048 2.08566 A22 2.10354 0.00266 -0.00135 0.01358 0.01220 2.11574 A23 2.10350 0.00275 -0.00289 0.01585 0.01293 2.11643 A24 2.07614 -0.00541 0.00424 -0.02939 -0.02518 2.05096 D1 -3.13702 0.00001 -0.00119 -0.00713 -0.00842 3.13775 D2 -0.00312 -0.00008 0.00081 0.00421 0.00512 0.00200 D3 0.00368 0.00001 -0.00096 -0.00643 -0.00749 -0.00380 D4 3.13758 -0.00008 0.00105 0.00491 0.00605 -3.13956 D5 1.00624 0.00049 0.01063 0.00951 0.02002 1.02626 D6 -1.01754 -0.00124 -0.00778 0.00321 -0.00430 -1.02184 D7 -3.14158 0.00008 -0.00005 0.00709 0.00708 -3.13451 D8 -2.14317 0.00044 0.01266 0.02120 0.03362 -2.10955 D9 2.11624 -0.00129 -0.00574 0.01490 0.00930 2.12554 D10 -0.00781 0.00003 0.00198 0.01878 0.02068 0.01287 D11 2.10952 -0.00002 -0.00171 0.03933 0.03767 2.14719 D12 -0.00957 -0.00008 0.00472 0.03362 0.03846 0.02888 D13 -2.12545 -0.00022 0.01032 0.03568 0.04596 -2.07950 D14 -2.04344 -0.00025 -0.01105 0.03712 0.02611 -2.01734 D15 2.12065 -0.00031 -0.00462 0.03140 0.02689 2.14755 D16 0.00477 -0.00046 0.00099 0.03346 0.03439 0.03917 D17 -0.00202 -0.00008 0.00275 0.03732 0.04002 0.03800 D18 -2.12111 -0.00014 0.00919 0.03161 0.04081 -2.08030 D19 2.04620 -0.00029 0.01479 0.03367 0.04831 2.09450 D20 -1.13246 0.00040 0.00641 0.08492 0.09122 -1.04124 D21 2.02808 0.00054 0.00147 0.05756 0.05915 2.08724 D22 3.02437 0.00048 0.01474 0.07986 0.09436 3.11874 D23 -0.09827 0.00061 0.00980 0.05250 0.06230 -0.03597 D24 0.99636 -0.00134 -0.00256 0.07388 0.07132 1.06769 D25 -2.12628 -0.00120 -0.00750 0.04652 0.03925 -2.08703 D26 -0.01277 -0.00045 0.00333 0.00772 0.01122 -0.00155 D27 3.13194 -0.00091 0.00252 -0.00551 -0.00283 3.12911 D28 -3.13527 -0.00025 -0.00165 -0.01949 -0.02130 3.12661 D29 0.00944 -0.00071 -0.00246 -0.03273 -0.03535 -0.02591 Item Value Threshold Converged? Maximum Force 0.019874 0.000450 NO RMS Force 0.006126 0.000300 NO Maximum Displacement 0.391091 0.001800 NO RMS Displacement 0.095397 0.001200 NO Predicted change in Energy=-1.948934D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.973451 -0.941498 0.750238 2 1 0 -4.485607 -1.801599 0.330231 3 1 0 -5.931904 -1.091158 1.208256 4 6 0 -4.420691 0.250725 0.706782 5 1 0 -4.937777 1.084874 1.132415 6 6 0 -3.057538 0.493445 0.058326 7 1 0 -3.128639 0.180852 -0.975614 8 1 0 -2.341238 -0.134682 0.572044 9 6 0 -2.501788 1.970171 0.081783 10 1 0 -1.536425 1.961429 0.568977 11 6 0 -3.365483 3.001176 0.785101 12 1 0 -4.358593 3.148458 0.403273 13 6 0 -2.962955 3.694791 1.827006 14 1 0 -1.981578 3.559979 2.239548 15 1 0 -3.599583 4.423697 2.290406 16 1 0 -2.377253 2.291893 -0.946036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074324 0.000000 3 H 1.072758 1.835056 0.000000 4 C 1.314850 2.087592 2.082280 0.000000 5 H 2.062406 3.029800 2.393565 1.069741 0.000000 6 C 2.491692 2.716715 3.477828 1.528920 2.244718 7 H 2.764339 2.734357 3.774333 2.122437 2.921305 8 H 2.758850 2.726794 3.769947 2.119156 2.922901 9 C 3.877341 4.268901 4.733537 2.651284 2.796717 10 H 4.502555 4.786968 5.389546 3.356262 3.557388 11 C 4.258105 4.952599 4.848997 2.946961 2.502988 12 H 4.150443 4.952225 4.593217 2.914246 2.263952 13 C 5.166885 5.896533 5.665934 3.904034 3.345750 14 H 5.606483 6.217891 6.188838 4.387460 4.011359 15 H 5.748474 6.586473 6.084767 4.538257 3.778815 16 H 4.480225 4.778147 5.359249 3.327734 3.511857 6 7 8 9 10 6 C 0.000000 7 H 1.082498 0.000000 8 H 1.082375 1.764882 0.000000 9 C 1.578014 2.170874 2.167150 0.000000 10 H 2.174748 2.844533 2.245310 1.081370 0.000000 11 C 2.629020 3.333233 3.305764 1.517760 2.115002 12 H 2.976713 3.495826 3.857099 2.222485 3.066126 13 C 3.658659 4.497765 4.077539 2.496556 2.573357 14 H 3.913956 4.803282 4.069453 2.730212 2.354640 15 H 4.552238 5.374980 5.031403 3.478930 3.644544 16 H 2.169319 2.240971 2.862539 1.084171 1.763935 11 12 13 14 15 11 C 0.000000 12 H 1.074129 0.000000 13 C 1.314798 2.067196 0.000000 14 H 2.083955 3.031742 1.073064 0.000000 15 H 2.084301 2.400751 1.073005 1.834812 0.000000 16 H 2.115778 2.545593 3.162425 3.451456 4.063648 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.676101 -0.634612 0.095215 2 1 0 3.338684 0.169126 0.358197 3 1 0 3.106673 -1.608908 -0.031925 4 6 0 1.386292 -0.436288 -0.065689 5 1 0 0.757632 -1.260115 -0.331094 6 6 0 0.746261 0.941497 0.106546 7 1 0 1.221794 1.611695 -0.598086 8 1 0 0.962323 1.272147 1.114278 9 6 0 -0.814228 1.042039 -0.105336 10 1 0 -1.253034 1.449933 0.794904 11 6 0 -1.533354 -0.256196 -0.423201 12 1 0 -1.226707 -0.779865 -1.309481 13 6 0 -2.483808 -0.761985 0.331457 14 1 0 -2.802179 -0.269151 1.229912 15 1 0 -2.976903 -1.677539 0.066963 16 1 0 -0.991870 1.725943 -0.927616 --------------------------------------------------------------------- Rotational constants (GHZ): 7.6380005 1.7966872 1.5479109 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.6715204029 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.003053 0.002933 0.000482 Ang= 0.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722608. 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(RHF) = -231.678516232 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001448823 0.001310241 0.000906020 2 1 -0.001374709 -0.001784343 0.000507912 3 1 -0.000217783 -0.002228779 -0.000313627 4 6 0.004457517 0.000226102 -0.003459401 5 1 0.000771494 0.001769984 0.001604871 6 6 -0.005729135 0.007140467 0.004374458 7 1 0.003187177 -0.003112660 0.000401666 8 1 0.001308867 -0.001943960 -0.003430788 9 6 -0.008449371 0.000345186 0.002042584 10 1 0.002250098 0.001024992 -0.003269735 11 6 0.001361575 -0.007429375 0.000884692 12 1 0.000114739 0.001202505 -0.002877920 13 6 -0.001584411 0.001401250 -0.001035308 14 1 0.000247010 0.001250789 0.001974712 15 1 0.001389406 0.000526063 0.001560588 16 1 0.003716349 0.000301536 0.000129275 ------------------------------------------------------------------- Cartesian Forces: Max 0.008449371 RMS 0.002825416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003950956 RMS 0.001729691 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.36D-03 DEPred=-1.95D-03 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6616D-01 Trust test= 1.73D+00 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00245 0.01227 0.01264 Eigenvalues --- 0.02681 0.02681 0.02682 0.02696 0.03589 Eigenvalues --- 0.03667 0.05277 0.05522 0.09740 0.09857 Eigenvalues --- 0.13120 0.13212 0.14918 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16064 0.20729 0.22031 Eigenvalues --- 0.22133 0.27039 0.28436 0.28543 0.35708 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37546 0.39021 Eigenvalues --- 0.53932 0.67087 RFO step: Lambda=-2.66122718D-03 EMin= 2.34660184D-03 Quartic linear search produced a step of 0.04651. Iteration 1 RMS(Cart)= 0.11529897 RMS(Int)= 0.00583733 Iteration 2 RMS(Cart)= 0.00714388 RMS(Int)= 0.00022859 Iteration 3 RMS(Cart)= 0.00003188 RMS(Int)= 0.00022706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00022706 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03018 0.00061 0.00021 0.00178 0.00199 2.03217 R2 2.02722 0.00037 0.00010 0.00105 0.00115 2.02837 R3 2.48471 0.00377 -0.00160 0.00738 0.00578 2.49049 R4 2.02152 0.00165 0.00065 0.00561 0.00625 2.02777 R5 2.88924 -0.00216 -0.00115 -0.00900 -0.01014 2.87910 R6 2.04562 0.00031 0.00053 0.00091 0.00144 2.04706 R7 2.04539 0.00037 0.00054 0.00110 0.00164 2.04703 R8 2.98201 -0.00163 -0.00056 -0.00911 -0.00968 2.97234 R9 2.04349 0.00053 0.00050 0.00158 0.00208 2.04557 R10 2.86815 -0.00271 -0.00125 -0.01054 -0.01179 2.85636 R11 2.04879 0.00039 0.00061 0.00118 0.00180 2.05058 R12 2.02981 0.00108 0.00032 0.00332 0.00363 2.03344 R13 2.48461 0.00367 -0.00157 0.00725 0.00568 2.49029 R14 2.02780 0.00083 0.00017 0.00244 0.00260 2.03040 R15 2.02768 0.00021 0.00011 0.00059 0.00070 2.02838 A1 2.04985 -0.00301 -0.00116 -0.01999 -0.02116 2.02869 A2 2.12012 0.00150 0.00064 0.01004 0.01067 2.13079 A3 2.11322 0.00151 0.00052 0.00996 0.01048 2.12370 A4 2.08367 -0.00074 0.00040 -0.00020 -0.00001 2.08366 A5 2.13268 0.00395 0.00128 0.01959 0.02066 2.15334 A6 2.06682 -0.00321 -0.00168 -0.01920 -0.02108 2.04574 A7 1.87622 0.00203 0.00057 0.02247 0.02309 1.89931 A8 1.87193 0.00134 0.00103 0.01174 0.01280 1.88473 A9 2.04458 -0.00347 -0.00233 -0.01713 -0.01938 2.02520 A10 1.90627 -0.00297 0.00030 -0.04193 -0.04164 1.86463 A11 1.88343 0.00138 0.00042 0.01282 0.01331 1.89674 A12 1.87858 0.00150 0.00016 0.00812 0.00835 1.88693 A13 1.88971 0.00091 0.00052 0.00742 0.00802 1.89773 A14 2.02881 -0.00310 -0.00211 -0.01516 -0.01720 2.01161 A15 1.87975 0.00191 -0.00020 0.01356 0.01342 1.89317 A16 1.88045 0.00195 0.00076 0.01927 0.02007 1.90052 A17 1.90389 -0.00271 0.00018 -0.03792 -0.03775 1.86615 A18 1.87874 0.00089 0.00095 0.00971 0.01070 1.88944 A19 2.04267 -0.00292 -0.00139 -0.01624 -0.01859 2.02407 A20 2.15478 0.00339 0.00142 0.01666 0.01710 2.17188 A21 2.08566 -0.00046 -0.00002 0.00052 -0.00050 2.08516 A22 2.11574 0.00151 0.00057 0.01018 0.01074 2.12648 A23 2.11643 0.00142 0.00060 0.00937 0.00995 2.12638 A24 2.05096 -0.00293 -0.00117 -0.01946 -0.02064 2.03032 D1 3.13775 0.00040 -0.00039 0.02415 0.02388 -3.12155 D2 0.00200 -0.00015 0.00024 -0.01517 -0.01505 -0.01305 D3 -0.00380 0.00026 -0.00035 0.01912 0.01890 0.01510 D4 -3.13956 -0.00029 0.00028 -0.02020 -0.02004 3.12359 D5 1.02626 -0.00101 0.00093 -0.07443 -0.07355 0.95271 D6 -1.02184 0.00072 -0.00020 -0.04306 -0.04338 -1.06522 D7 -3.13451 0.00004 0.00033 -0.05141 -0.05116 3.09752 D8 -2.10955 -0.00157 0.00156 -0.11345 -0.11177 -2.22132 D9 2.12554 0.00017 0.00043 -0.08208 -0.08159 2.04395 D10 0.01287 -0.00052 0.00096 -0.09042 -0.08937 -0.07650 D11 2.14719 0.00034 0.00175 -0.06121 -0.05946 2.08773 D12 0.02888 -0.00079 0.00179 -0.08182 -0.08003 -0.05114 D13 -2.07950 -0.00134 0.00214 -0.09470 -0.09255 -2.17205 D14 -2.01734 0.00172 0.00121 -0.03318 -0.03196 -2.04930 D15 2.14755 0.00059 0.00125 -0.05378 -0.05253 2.09502 D16 0.03917 0.00004 0.00160 -0.06666 -0.06506 -0.02589 D17 0.03800 -0.00024 0.00186 -0.07141 -0.06955 -0.03155 D18 -2.08030 -0.00137 0.00190 -0.09201 -0.09012 -2.17042 D19 2.09450 -0.00193 0.00225 -0.10489 -0.10265 1.99186 D20 -1.04124 -0.00140 0.00424 -0.18296 -0.17857 -1.21980 D21 2.08724 -0.00018 0.00275 -0.09833 -0.09575 1.99149 D22 3.11874 -0.00199 0.00439 -0.19731 -0.19273 2.92601 D23 -0.03597 -0.00077 0.00290 -0.11268 -0.10991 -0.14589 D24 1.06769 -0.00030 0.00332 -0.16802 -0.16457 0.90312 D25 -2.08703 0.00093 0.00183 -0.08339 -0.08174 -2.16877 D26 -0.00155 -0.00083 0.00052 -0.05048 -0.05016 -0.05172 D27 3.12911 -0.00054 -0.00013 -0.04013 -0.04047 3.08864 D28 3.12661 0.00041 -0.00099 0.03602 0.03524 -3.12133 D29 -0.02591 0.00070 -0.00164 0.04637 0.04494 0.01903 Item Value Threshold Converged? Maximum Force 0.003951 0.000450 NO RMS Force 0.001730 0.000300 NO Maximum Displacement 0.339104 0.001800 NO RMS Displacement 0.116116 0.001200 NO Predicted change in Energy=-1.578514D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.975805 -0.891874 0.793863 2 1 0 -4.587134 -1.760332 0.292714 3 1 0 -5.896374 -1.025385 1.329443 4 6 0 -4.357396 0.271435 0.759724 5 1 0 -4.774556 1.105271 1.290882 6 6 0 -3.038684 0.498615 0.031301 7 1 0 -3.149676 0.183111 -0.999033 8 1 0 -2.293617 -0.147898 0.478858 9 6 0 -2.484055 1.970353 0.050403 10 1 0 -1.515196 1.970484 0.533162 11 6 0 -3.371550 2.985196 0.733883 12 1 0 -4.286833 3.230121 0.223826 13 6 0 -3.057971 3.621465 1.844488 14 1 0 -2.145263 3.420366 2.374535 15 1 0 -3.699841 4.369923 2.268691 16 1 0 -2.326551 2.291704 -0.974006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075376 0.000000 3 H 1.073367 1.824571 0.000000 4 C 1.317908 2.097368 2.091596 0.000000 5 H 2.067878 3.040254 2.408248 1.073049 0.000000 6 C 2.503477 2.751158 3.489146 1.523552 2.228862 7 H 2.775755 2.740778 3.798238 2.135326 2.955389 8 H 2.801225 2.809771 3.804384 2.124597 2.895665 9 C 3.867027 4.289484 4.717448 2.626570 2.744732 10 H 4.498541 4.838761 5.366937 3.319066 3.456322 11 C 4.196297 4.918568 4.776420 2.887397 2.410973 12 H 4.217875 4.999955 4.682131 3.007656 2.427235 13 C 5.015190 5.806038 5.469463 3.753388 3.095864 14 H 5.394989 6.093959 5.909971 4.173358 3.667035 15 H 5.611569 6.501676 5.900533 4.416669 3.573384 16 H 4.503230 4.809762 5.390045 3.348379 3.539783 6 7 8 9 10 6 C 0.000000 7 H 1.083260 0.000000 8 H 1.083241 1.739703 0.000000 9 C 1.572894 2.176834 2.169523 0.000000 10 H 2.176989 2.865982 2.257527 1.082471 0.000000 11 C 2.605285 3.302107 3.323140 1.511522 2.125083 12 H 3.009330 3.474591 3.930517 2.206150 3.060121 13 C 3.611123 4.462769 4.081333 2.504853 2.612560 14 H 3.850399 4.782220 4.043279 2.760237 2.426890 15 H 4.519963 5.339485 5.058821 3.486670 3.679951 16 H 2.175533 2.263697 2.839640 1.085121 1.741561 11 12 13 14 15 11 C 0.000000 12 H 1.076052 0.000000 13 C 1.317806 2.071182 0.000000 14 H 2.094013 3.041063 1.074443 0.000000 15 H 2.093054 2.413540 1.073375 1.824712 0.000000 16 H 2.118925 2.481559 3.201117 3.538287 4.089010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.624664 -0.676629 0.044049 2 1 0 3.347723 0.100204 0.217687 3 1 0 3.012887 -1.672201 -0.057135 4 6 0 1.333252 -0.425957 -0.035322 5 1 0 0.648112 -1.236917 -0.191403 6 6 0 0.738501 0.967522 0.124992 7 1 0 1.221616 1.636572 -0.576737 8 1 0 0.984054 1.323814 1.118053 9 6 0 -0.819074 1.079227 -0.063360 10 1 0 -1.254386 1.452340 0.854808 11 6 0 -1.515902 -0.205571 -0.448617 12 1 0 -1.320867 -0.567545 -1.443014 13 6 0 -2.380440 -0.842513 0.315250 14 1 0 -2.617572 -0.503943 1.306999 15 1 0 -2.887268 -1.727466 -0.019587 16 1 0 -1.020303 1.818665 -0.831622 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1591974 1.8855805 1.5941894 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4860693601 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.43D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999775 -0.020884 -0.003681 -0.000789 Ang= -2.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722656. 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(RHF) = -231.679920103 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000548167 0.001803197 -0.000552744 2 1 -0.000359338 -0.000058954 -0.000328796 3 1 0.000002363 0.000057076 0.000044210 4 6 0.000524457 -0.002926863 0.000763501 5 1 0.000699433 -0.000513851 -0.000241238 6 6 -0.002089229 0.001382696 0.000111414 7 1 -0.000481673 -0.000709833 -0.000196216 8 1 0.000800406 -0.000293815 -0.000126473 9 6 -0.001365863 -0.001793247 0.001925978 10 1 0.000175905 0.000476375 0.000664734 11 6 0.003838796 0.005565914 -0.002034448 12 1 -0.001045061 -0.001170009 0.000560988 13 6 -0.001083941 -0.001585019 -0.000949674 14 1 0.000156744 0.000103416 -0.000137179 15 1 -0.000317678 -0.000359454 0.000293069 16 1 -0.000003490 0.000022370 0.000202874 ------------------------------------------------------------------- Cartesian Forces: Max 0.005565914 RMS 0.001363724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003103823 RMS 0.000812529 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.40D-03 DEPred=-1.58D-03 R= 8.89D-01 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 8.4853D-01 1.4353D+00 Trust test= 8.89D-01 RLast= 4.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00236 0.00294 0.01240 0.01679 Eigenvalues --- 0.02677 0.02681 0.02690 0.02719 0.03580 Eigenvalues --- 0.03639 0.05237 0.05505 0.09652 0.09775 Eigenvalues --- 0.12795 0.13126 0.13552 0.15983 0.16000 Eigenvalues --- 0.16003 0.16005 0.16132 0.19716 0.22024 Eigenvalues --- 0.22147 0.27344 0.28023 0.28574 0.36529 Eigenvalues --- 0.36966 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37252 0.37468 0.42933 Eigenvalues --- 0.53936 0.65403 RFO step: Lambda=-1.43465736D-03 EMin= 1.79835582D-03 Quartic linear search produced a step of 0.02877. Iteration 1 RMS(Cart)= 0.13033699 RMS(Int)= 0.01037600 Iteration 2 RMS(Cart)= 0.01466841 RMS(Int)= 0.00014725 Iteration 3 RMS(Cart)= 0.00012632 RMS(Int)= 0.00013094 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013094 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03217 0.00007 0.00006 0.00150 0.00156 2.03372 R2 2.02837 0.00001 0.00003 0.00075 0.00078 2.02915 R3 2.49049 -0.00170 0.00017 -0.00306 -0.00289 2.48760 R4 2.02777 -0.00079 0.00018 0.00240 0.00258 2.03035 R5 2.87910 -0.00113 -0.00029 -0.01098 -0.01127 2.86783 R6 2.04706 0.00044 0.00004 0.00272 0.00276 2.04983 R7 2.04703 0.00067 0.00005 0.00343 0.00348 2.05050 R8 2.97234 0.00131 -0.00028 -0.00271 -0.00298 2.96935 R9 2.04557 0.00045 0.00006 0.00303 0.00309 2.04866 R10 2.85636 -0.00022 -0.00034 -0.00861 -0.00894 2.84742 R11 2.05058 -0.00019 0.00005 0.00142 0.00147 2.05205 R12 2.03344 0.00036 0.00010 0.00329 0.00339 2.03683 R13 2.49029 -0.00185 0.00016 -0.00330 -0.00313 2.48716 R14 2.03040 0.00005 0.00007 0.00168 0.00175 2.03215 R15 2.02838 0.00006 0.00002 0.00066 0.00068 2.02907 A1 2.02869 -0.00009 -0.00061 -0.01243 -0.01305 2.01564 A2 2.13079 0.00032 0.00031 0.00807 0.00836 2.13916 A3 2.12370 -0.00023 0.00030 0.00440 0.00469 2.12838 A4 2.08366 -0.00006 0.00000 0.00192 0.00190 2.08556 A5 2.15334 0.00079 0.00059 0.01572 0.01630 2.16964 A6 2.04574 -0.00073 -0.00061 -0.01737 -0.01800 2.02774 A7 1.89931 -0.00075 0.00066 0.00937 0.01004 1.90935 A8 1.88473 -0.00077 0.00037 0.00605 0.00643 1.89116 A9 2.02520 0.00219 -0.00056 -0.00813 -0.00867 2.01653 A10 1.86463 0.00011 -0.00120 -0.01931 -0.02050 1.84413 A11 1.89674 -0.00047 0.00038 0.00644 0.00684 1.90358 A12 1.88693 -0.00045 0.00024 0.00407 0.00432 1.89125 A13 1.89773 -0.00039 0.00023 0.01025 0.01043 1.90815 A14 2.01161 0.00310 -0.00049 -0.00257 -0.00312 2.00849 A15 1.89317 -0.00092 0.00039 -0.00153 -0.00115 1.89201 A16 1.90052 -0.00095 0.00058 0.01247 0.01299 1.91352 A17 1.86615 0.00044 -0.00109 -0.01496 -0.01600 1.85015 A18 1.88944 -0.00144 0.00031 -0.00503 -0.00472 1.88471 A19 2.02407 -0.00029 -0.00053 -0.01119 -0.01231 2.01176 A20 2.17188 0.00043 0.00049 0.01336 0.01326 2.18515 A21 2.08516 -0.00006 -0.00001 0.00170 0.00110 2.08626 A22 2.12648 -0.00006 0.00031 0.00575 0.00603 2.13251 A23 2.12638 -0.00001 0.00029 0.00555 0.00582 2.13220 A24 2.03032 0.00007 -0.00059 -0.01129 -0.01190 2.01842 D1 -3.12155 -0.00054 0.00069 -0.01583 -0.01517 -3.13672 D2 -0.01305 -0.00022 -0.00043 -0.00644 -0.00685 -0.01990 D3 0.01510 -0.00018 0.00054 -0.00567 -0.00515 0.00994 D4 3.12359 0.00014 -0.00058 0.00373 0.00317 3.12676 D5 0.95271 -0.00109 -0.00212 -0.17528 -0.17737 0.77533 D6 -1.06522 -0.00041 -0.00125 -0.16064 -0.16188 -1.22710 D7 3.09752 -0.00073 -0.00147 -0.16508 -0.16654 2.93098 D8 -2.22132 -0.00077 -0.00322 -0.16574 -0.16897 -2.39029 D9 2.04395 -0.00009 -0.00235 -0.15111 -0.15348 1.89047 D10 -0.07650 -0.00040 -0.00257 -0.15555 -0.15814 -0.23464 D11 2.08773 -0.00023 -0.00171 -0.11865 -0.12035 1.96738 D12 -0.05114 -0.00086 -0.00230 -0.14114 -0.14345 -0.19459 D13 -2.17205 -0.00041 -0.00266 -0.13169 -0.13436 -2.30641 D14 -2.04930 -0.00001 -0.00092 -0.10692 -0.10782 -2.15712 D15 2.09502 -0.00065 -0.00151 -0.12941 -0.13093 1.96409 D16 -0.02589 -0.00020 -0.00187 -0.11996 -0.12184 -0.14773 D17 -0.03155 -0.00037 -0.00200 -0.12414 -0.12613 -0.15768 D18 -2.17042 -0.00101 -0.00259 -0.14663 -0.14923 -2.31965 D19 1.99186 -0.00055 -0.00295 -0.13718 -0.14014 1.85172 D20 -1.21980 0.00112 -0.00514 0.03720 0.03199 -1.18781 D21 1.99149 -0.00022 -0.00275 -0.02804 -0.03070 1.96079 D22 2.92601 0.00018 -0.00554 0.01588 0.01023 2.93624 D23 -0.14589 -0.00116 -0.00316 -0.04936 -0.05246 -0.19835 D24 0.90312 0.00094 -0.00473 0.02966 0.02486 0.92798 D25 -2.16877 -0.00040 -0.00235 -0.03558 -0.03783 -2.20660 D26 -0.05172 0.00088 -0.00144 0.03665 0.03533 -0.01639 D27 3.08864 0.00117 -0.00116 0.04935 0.04831 3.13695 D28 -3.12133 -0.00050 0.00101 -0.03026 -0.02937 3.13248 D29 0.01903 -0.00021 0.00129 -0.01756 -0.01639 0.00264 Item Value Threshold Converged? Maximum Force 0.003104 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.504496 0.001800 NO RMS Displacement 0.134234 0.001200 NO Predicted change in Energy=-9.571073D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.002860 -0.833923 0.788581 2 1 0 -4.784311 -1.641197 0.111270 3 1 0 -5.872797 -0.969224 1.403323 4 6 0 -4.261420 0.251442 0.860023 5 1 0 -4.522631 1.025503 1.557850 6 6 0 -3.012639 0.490426 0.031466 7 1 0 -3.201834 0.201622 -0.996842 8 1 0 -2.234745 -0.178303 0.385133 9 6 0 -2.452962 1.958453 0.057661 10 1 0 -1.495854 1.968556 0.566705 11 6 0 -3.368682 2.980041 0.680742 12 1 0 -4.269461 3.188922 0.126920 13 6 0 -3.140781 3.613550 1.811657 14 1 0 -2.260657 3.432362 2.402394 15 1 0 -3.826821 4.337280 2.209748 16 1 0 -2.252047 2.267045 -0.963896 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076200 0.000000 3 H 1.073780 1.818172 0.000000 4 C 1.316379 2.101459 2.093260 0.000000 5 H 2.068782 3.045055 2.413662 1.074413 0.000000 6 C 2.507609 2.772906 3.491858 1.517588 2.212743 7 H 2.739304 2.669855 3.776998 2.138493 2.991611 8 H 2.873164 2.952177 3.859753 2.125468 2.838809 9 C 3.851440 4.289003 4.698656 2.613081 2.721120 10 H 4.494687 4.904252 5.337426 3.268467 3.321611 11 C 4.150721 4.866636 4.731745 2.876521 2.433338 12 H 4.142337 4.857506 4.635738 3.027589 2.606153 13 C 4.928899 5.762367 5.350932 3.669498 2.944812 14 H 5.322148 6.112207 5.780974 4.062045 3.409216 15 H 5.490366 6.408009 5.744155 4.324894 3.446301 16 H 4.500461 4.779403 5.402499 3.380372 3.613333 6 7 8 9 10 6 C 0.000000 7 H 1.084721 0.000000 8 H 1.085080 1.729005 0.000000 9 C 1.571314 2.181569 2.172690 0.000000 10 H 2.184488 2.911547 2.277703 1.084106 0.000000 11 C 2.597404 3.249883 3.368728 1.506789 2.131570 12 H 2.978354 3.365506 3.942708 2.195113 3.061960 13 C 3.597139 4.419576 4.151388 2.507777 2.638503 14 H 3.852501 4.783127 4.136050 2.776178 2.469292 15 H 4.495119 5.270342 5.123906 3.489669 3.707270 16 H 2.173849 2.273577 2.792830 1.085897 1.733108 11 12 13 14 15 11 C 0.000000 12 H 1.077847 0.000000 13 C 1.316147 2.071851 0.000000 14 H 2.096760 3.045052 1.075369 0.000000 15 H 2.095197 2.419262 1.073737 1.819027 0.000000 16 H 2.111887 2.471780 3.210392 3.562295 4.103389 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.586206 -0.701374 -0.028566 2 1 0 3.341175 0.061131 -0.111102 3 1 0 2.946819 -1.712615 -0.047391 4 6 0 1.304903 -0.420737 0.082617 5 1 0 0.593370 -1.221393 0.166486 6 6 0 0.738618 0.986327 0.133263 7 1 0 1.217468 1.594944 -0.626282 8 1 0 1.015268 1.432026 1.083113 9 6 0 -0.820465 1.095342 -0.029232 10 1 0 -1.255278 1.438203 0.902792 11 6 0 -1.506477 -0.170897 -0.472448 12 1 0 -1.287377 -0.484296 -1.480182 13 6 0 -2.330543 -0.885156 0.264433 14 1 0 -2.572579 -0.616534 1.277191 15 1 0 -2.796672 -1.779886 -0.103119 16 1 0 -1.035649 1.867387 -0.761908 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9177659 1.9419853 1.6204457 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0505520598 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.42D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006899 -0.000712 -0.000338 Ang= -0.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722770. 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(RHF) = -231.681333743 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001123746 -0.001337178 -0.001872920 2 1 0.000569601 0.001047640 -0.000406027 3 1 0.000655492 0.000872759 0.000827944 4 6 -0.000609199 0.000164667 0.002374815 5 1 0.000524793 -0.001646116 -0.000078860 6 6 0.000296628 -0.001617943 -0.002875229 7 1 -0.001994286 0.000789955 0.000510573 8 1 0.000805627 0.001242942 0.001221282 9 6 0.004473694 -0.000195385 -0.000980462 10 1 -0.001624736 -0.000008048 0.002407190 11 6 -0.002718894 0.001996147 -0.001632594 12 1 0.000188072 -0.000076157 0.000983718 13 6 0.000968243 0.000038721 0.002221786 14 1 0.000334760 -0.000353036 -0.001287152 15 1 -0.000408144 0.000112221 -0.001260979 16 1 -0.000337905 -0.001031189 -0.000153086 ------------------------------------------------------------------- Cartesian Forces: Max 0.004473694 RMS 0.001397988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003507419 RMS 0.001025244 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.41D-03 DEPred=-9.57D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 5.76D-01 DXNew= 1.4270D+00 1.7284D+00 Trust test= 1.48D+00 RLast= 5.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00002 0.00237 0.00341 0.01255 0.02217 Eigenvalues --- 0.02654 0.02683 0.02686 0.03284 0.03587 Eigenvalues --- 0.04083 0.05230 0.06934 0.09694 0.10000 Eigenvalues --- 0.13105 0.13366 0.15996 0.15999 0.16000 Eigenvalues --- 0.16008 0.16029 0.18050 0.21732 0.22048 Eigenvalues --- 0.26805 0.27601 0.28504 0.35990 0.36474 Eigenvalues --- 0.37194 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37467 0.40875 0.53608 Eigenvalues --- 0.57390 0.79749 RFO step: Lambda=-7.30537540D-04 EMin= 1.77606039D-05 Quartic linear search produced a step of 1.19645. Iteration 1 RMS(Cart)= 0.18191360 RMS(Int)= 0.04889554 Iteration 2 RMS(Cart)= 0.09224501 RMS(Int)= 0.00556137 Iteration 3 RMS(Cart)= 0.00734324 RMS(Int)= 0.00063396 Iteration 4 RMS(Cart)= 0.00003962 RMS(Int)= 0.00063360 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063360 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03372 -0.00041 0.00186 0.00072 0.00258 2.03631 R2 2.02915 -0.00017 0.00093 0.00040 0.00133 2.03048 R3 2.48760 -0.00046 -0.00346 -0.00314 -0.00659 2.48100 R4 2.03035 -0.00136 0.00308 -0.00037 0.00271 2.03306 R5 2.86783 0.00059 -0.01348 -0.00921 -0.02269 2.84514 R6 2.04983 -0.00035 0.00330 0.00198 0.00528 2.05511 R7 2.05050 0.00021 0.00416 0.00352 0.00767 2.05818 R8 2.96935 0.00077 -0.00357 -0.00016 -0.00373 2.96562 R9 2.04866 -0.00030 0.00370 0.00234 0.00603 2.05469 R10 2.84742 0.00176 -0.01070 -0.00418 -0.01488 2.83254 R11 2.05205 -0.00021 0.00176 0.00060 0.00235 2.05440 R12 2.03683 -0.00068 0.00406 0.00209 0.00615 2.04299 R13 2.48716 -0.00022 -0.00375 -0.00320 -0.00695 2.48021 R14 2.03215 -0.00037 0.00209 0.00094 0.00304 2.03519 R15 2.02907 -0.00013 0.00082 0.00039 0.00121 2.03028 A1 2.01564 0.00159 -0.01561 -0.00558 -0.02126 1.99438 A2 2.13916 -0.00068 0.01001 0.00512 0.01506 2.15422 A3 2.12838 -0.00091 0.00561 0.00042 0.00596 2.13434 A4 2.08556 0.00035 0.00228 0.00208 0.00430 2.08986 A5 2.16964 -0.00156 0.01950 0.01060 0.03004 2.19968 A6 2.02774 0.00121 -0.02153 -0.01252 -0.03411 1.99363 A7 1.90935 -0.00133 0.01202 0.00393 0.01594 1.92529 A8 1.89116 -0.00122 0.00769 0.00019 0.00792 1.89908 A9 2.01653 0.00351 -0.01037 0.00217 -0.00820 2.00832 A10 1.84413 0.00151 -0.02453 -0.00935 -0.03384 1.81028 A11 1.90358 -0.00116 0.00818 0.00294 0.01111 1.91469 A12 1.89125 -0.00143 0.00517 -0.00110 0.00411 1.89536 A13 1.90815 -0.00025 0.01247 0.01058 0.02261 1.93076 A14 2.00849 0.00229 -0.00373 0.00499 0.00081 2.00930 A15 1.89201 -0.00171 -0.00138 -0.00969 -0.01111 1.88091 A16 1.91352 -0.00125 0.01555 0.00745 0.02252 1.93604 A17 1.85015 0.00126 -0.01914 -0.00537 -0.02421 1.82594 A18 1.88471 -0.00040 -0.00565 -0.00938 -0.01505 1.86966 A19 2.01176 0.00149 -0.01473 -0.00684 -0.02435 1.98741 A20 2.18515 -0.00179 0.01587 0.00668 0.01973 2.20487 A21 2.08626 0.00029 0.00131 0.00046 -0.00114 2.08512 A22 2.13251 -0.00081 0.00722 0.00221 0.00939 2.14190 A23 2.13220 -0.00083 0.00696 0.00200 0.00892 2.14112 A24 2.01842 0.00164 -0.01424 -0.00416 -0.01845 1.99997 D1 -3.13672 -0.00034 -0.01815 -0.02205 -0.04033 3.10613 D2 -0.01990 -0.00037 -0.00819 -0.01394 -0.02200 -0.04190 D3 0.00994 -0.00048 -0.00616 -0.01416 -0.02046 -0.01052 D4 3.12676 -0.00051 0.00380 -0.00606 -0.00213 3.12464 D5 0.77533 -0.00068 -0.21222 -0.12783 -0.33997 0.43537 D6 -1.22710 -0.00111 -0.19368 -0.11893 -0.31252 -1.53961 D7 2.93098 -0.00071 -0.19925 -0.11914 -0.31828 2.61270 D8 -2.39029 -0.00072 -0.20217 -0.11979 -0.32207 -2.71236 D9 1.89047 -0.00115 -0.18363 -0.11090 -0.29462 1.59585 D10 -0.23464 -0.00075 -0.18920 -0.11110 -0.30038 -0.53502 D11 1.96738 -0.00100 -0.14399 -0.09981 -0.24368 1.72371 D12 -0.19459 -0.00083 -0.17163 -0.12182 -0.29353 -0.48812 D13 -2.30641 -0.00057 -0.16075 -0.10581 -0.26663 -2.57304 D14 -2.15712 -0.00113 -0.12901 -0.09062 -0.21949 -2.37662 D15 1.96409 -0.00096 -0.15665 -0.11263 -0.26935 1.69474 D16 -0.14773 -0.00070 -0.14577 -0.09663 -0.24244 -0.39017 D17 -0.15768 -0.00072 -0.15091 -0.10071 -0.25149 -0.40917 D18 -2.31965 -0.00055 -0.17855 -0.12272 -0.30134 -2.62099 D19 1.85172 -0.00029 -0.16767 -0.10671 -0.27444 1.57728 D20 -1.18781 0.00080 0.03827 0.10338 0.14129 -1.04653 D21 1.96079 0.00099 -0.03674 0.05360 0.01737 1.97816 D22 2.93624 0.00044 0.01224 0.07965 0.09129 3.02752 D23 -0.19835 0.00062 -0.06277 0.02987 -0.03263 -0.23098 D24 0.92798 -0.00018 0.02975 0.08722 0.11662 1.04460 D25 -2.20660 0.00001 -0.04526 0.03744 -0.00729 -2.21390 D26 -0.01639 0.00037 0.04227 0.03837 0.08113 0.06474 D27 3.13695 -0.00053 0.05780 0.03348 0.09177 -3.05446 D28 3.13248 0.00056 -0.03514 -0.01335 -0.04898 3.08350 D29 0.00264 -0.00034 -0.01961 -0.01824 -0.03833 -0.03569 Item Value Threshold Converged? Maximum Force 0.003507 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.964746 0.001800 NO RMS Displacement 0.261724 0.001200 NO Predicted change in Energy=-2.859202D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.053294 -0.697102 0.797361 2 1 0 -5.189630 -1.245959 -0.119873 3 1 0 -5.804583 -0.887213 1.541633 4 6 0 -4.073112 0.154434 0.991803 5 1 0 -4.012110 0.695138 1.919901 6 6 0 -2.967714 0.469553 0.019399 7 1 0 -3.289728 0.261973 -0.998397 8 1 0 -2.149106 -0.230832 0.179296 9 6 0 -2.400968 1.930326 0.107519 10 1 0 -1.482642 1.950399 0.689318 11 6 0 -3.370851 2.960492 0.602318 12 1 0 -4.255475 3.058912 -0.011305 13 6 0 -3.291667 3.623758 1.732091 14 1 0 -2.459312 3.524603 2.408279 15 1 0 -4.061724 4.294303 2.066262 16 1 0 -2.098588 2.229770 -0.892870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077567 0.000000 3 H 1.074485 1.807614 0.000000 4 C 1.312890 2.107970 2.094119 0.000000 5 H 2.069419 3.052064 2.420720 1.075848 0.000000 6 C 2.513157 2.810567 3.493685 1.505581 2.180266 7 H 2.693462 2.579785 3.754581 2.141530 3.037422 8 H 3.005615 3.219437 3.955921 2.123769 2.712547 9 C 3.796590 4.232863 4.645407 2.594574 2.721433 10 H 4.446402 4.961175 5.240006 3.166626 3.080295 11 C 4.030714 4.639369 4.648677 2.918703 2.697974 12 H 3.924041 4.406398 4.514782 3.078225 3.062059 13 C 4.758874 5.544923 5.167193 3.632477 3.021774 14 H 5.210239 6.050161 5.604109 3.996097 3.264286 15 H 5.244754 6.061836 5.491894 4.277044 3.602481 16 H 4.489293 4.715162 5.420036 3.428958 3.732069 6 7 8 9 10 6 C 0.000000 7 H 1.087516 0.000000 8 H 1.089140 1.711969 0.000000 9 C 1.569338 2.190057 2.176968 0.000000 10 H 2.201621 2.994116 2.337106 1.087298 0.000000 11 C 2.589805 3.138611 3.443277 1.498913 2.143173 12 H 2.892067 3.119277 3.910951 2.174172 3.067292 13 C 3.603785 4.330955 4.309812 2.510038 2.675832 14 H 3.911336 4.789550 4.378114 2.799754 2.527218 15 H 4.473837 5.123261 5.262660 3.490440 3.747202 16 H 2.164712 2.302646 2.684521 1.087142 1.720685 11 12 13 14 15 11 C 0.000000 12 H 1.081101 0.000000 13 C 1.312470 2.070606 0.000000 14 H 2.100148 3.049174 1.076976 0.000000 15 H 2.097496 2.424874 1.074379 1.810287 0.000000 16 H 2.094802 2.473216 3.202664 3.564309 4.107634 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.479119 -0.771977 -0.135241 2 1 0 3.148502 -0.166596 -0.723961 3 1 0 2.834027 -1.768789 0.051637 4 6 0 1.314755 -0.349043 0.299573 5 1 0 0.678706 -1.015117 0.855662 6 6 0 0.744754 1.030838 0.105155 7 1 0 1.177759 1.497341 -0.776647 8 1 0 1.077999 1.667010 0.923970 9 6 0 -0.821060 1.098161 0.024430 10 1 0 -1.241833 1.389744 0.983672 11 6 0 -1.485254 -0.140109 -0.497370 12 1 0 -1.182287 -0.409909 -1.499468 13 6 0 -2.265977 -0.948316 0.180753 14 1 0 -2.557129 -0.757364 1.199892 15 1 0 -2.649826 -1.863959 -0.229791 16 1 0 -1.083939 1.910311 -0.648761 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4231318 2.0299001 1.6717435 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6346612091 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002645 -0.001282 -0.000776 Ang= 0.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722886. 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(RHF) = -231.683702304 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007417137 -0.004177440 -0.004180234 2 1 0.003587163 0.001900298 0.000063602 3 1 0.002050660 0.001441369 0.001742816 4 6 0.002847969 0.006351407 0.007054217 5 1 -0.001034782 -0.002806756 0.001043203 6 6 0.003458364 -0.004339422 -0.010364789 7 1 -0.004108899 0.003658043 0.002013559 8 1 0.000995974 0.003683434 0.003692459 9 6 0.014068343 0.001915102 -0.007041904 10 1 -0.005044298 -0.001626501 0.004578433 11 6 -0.016473700 -0.009894633 -0.000305858 12 1 0.002740602 0.003319833 0.001128533 13 6 0.003611885 0.004169178 0.008310143 14 1 0.000626516 -0.001415629 -0.002683860 15 1 -0.000131077 0.000758169 -0.003682131 16 1 0.000222418 -0.002936451 -0.001368188 ------------------------------------------------------------------- Cartesian Forces: Max 0.016473700 RMS 0.005098851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005711051 RMS 0.002523192 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.37D-03 DEPred=-2.86D-03 R= 8.28D-01 TightC=F SS= 1.41D+00 RLast= 1.14D+00 DXNew= 2.4000D+00 3.4133D+00 Trust test= 8.28D-01 RLast= 1.14D+00 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00022 0.00212 0.00348 0.01279 0.01894 Eigenvalues --- 0.02572 0.02686 0.02689 0.03292 0.03520 Eigenvalues --- 0.03676 0.05186 0.06886 0.09706 0.10119 Eigenvalues --- 0.13119 0.13390 0.15644 0.15946 0.16000 Eigenvalues --- 0.16002 0.16009 0.17625 0.21227 0.21912 Eigenvalues --- 0.25860 0.26828 0.28351 0.33892 0.36729 Eigenvalues --- 0.36999 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.37476 0.38052 0.53246 Eigenvalues --- 0.55707 0.88608 RFO step: Lambda=-1.64676305D-03 EMin= 2.23348274D-04 Quartic linear search produced a step of 0.31201. Iteration 1 RMS(Cart)= 0.20349198 RMS(Int)= 0.01810358 Iteration 2 RMS(Cart)= 0.03011450 RMS(Int)= 0.00042934 Iteration 3 RMS(Cart)= 0.00065929 RMS(Int)= 0.00022352 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00022352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03631 -0.00148 0.00081 -0.00054 0.00026 2.03657 R2 2.03048 -0.00048 0.00042 -0.00001 0.00041 2.03089 R3 2.48100 0.00222 -0.00206 -0.00068 -0.00274 2.47826 R4 2.03306 -0.00057 0.00085 0.00273 0.00357 2.03663 R5 2.84514 0.00310 -0.00708 -0.00453 -0.01161 2.83353 R6 2.05511 -0.00137 0.00165 0.00139 0.00304 2.05815 R7 2.05818 -0.00108 0.00239 0.00042 0.00282 2.06099 R8 2.96562 -0.00551 -0.00116 -0.01442 -0.01559 2.95003 R9 2.05469 -0.00184 0.00188 0.00021 0.00209 2.05679 R10 2.83254 0.00504 -0.00464 -0.00034 -0.00498 2.82755 R11 2.05440 0.00051 0.00073 0.00165 0.00238 2.05678 R12 2.04299 -0.00258 0.00192 0.00013 0.00205 2.04504 R13 2.48021 0.00370 -0.00217 0.00025 -0.00192 2.47829 R14 2.03519 -0.00107 0.00095 0.00011 0.00106 2.03625 R15 2.03028 -0.00058 0.00038 -0.00024 0.00014 2.03042 A1 1.99438 0.00451 -0.00663 0.00034 -0.00631 1.98807 A2 2.15422 -0.00307 0.00470 -0.00247 0.00220 2.15643 A3 2.13434 -0.00142 0.00186 0.00212 0.00396 2.13831 A4 2.08986 0.00028 0.00134 -0.00355 -0.00233 2.08753 A5 2.19968 -0.00559 0.00937 0.00246 0.01172 2.21140 A6 1.99363 0.00531 -0.01064 0.00120 -0.00956 1.98407 A7 1.92529 0.00004 0.00497 0.00863 0.01363 1.93892 A8 1.89908 0.00026 0.00247 0.00532 0.00775 1.90683 A9 2.00832 -0.00101 -0.00256 -0.02011 -0.02264 1.98569 A10 1.81028 0.00308 -0.01056 0.00060 -0.01000 1.80029 A11 1.91469 -0.00054 0.00347 0.00548 0.00901 1.92370 A12 1.89536 -0.00141 0.00128 0.00214 0.00343 1.89879 A13 1.93076 0.00072 0.00706 -0.00569 0.00127 1.93203 A14 2.00930 -0.00571 0.00025 -0.01855 -0.01838 1.99092 A15 1.88091 -0.00061 -0.00346 0.01090 0.00748 1.88839 A16 1.93604 0.00093 0.00703 0.00351 0.01037 1.94641 A17 1.82594 0.00155 -0.00755 -0.00169 -0.00920 1.81674 A18 1.86966 0.00388 -0.00470 0.01423 0.00956 1.87921 A19 1.98741 0.00455 -0.00760 -0.00178 -0.01036 1.97705 A20 2.20487 -0.00476 0.00616 0.00346 0.00861 2.21348 A21 2.08512 0.00050 -0.00036 -0.00282 -0.00422 2.08090 A22 2.14190 -0.00188 0.00293 0.00047 0.00335 2.14525 A23 2.14112 -0.00204 0.00278 0.00052 0.00325 2.14437 A24 1.99997 0.00395 -0.00576 -0.00126 -0.00706 1.99291 D1 3.10613 0.00073 -0.01258 0.00241 -0.01023 3.09590 D2 -0.04190 0.00032 -0.00686 0.02512 0.01832 -0.02358 D3 -0.01052 -0.00040 -0.00638 0.00278 -0.00366 -0.01418 D4 3.12464 -0.00081 -0.00066 0.02550 0.02489 -3.13366 D5 0.43537 0.00111 -0.10607 -0.10940 -0.21540 0.21996 D6 -1.53961 -0.00272 -0.09751 -0.11759 -0.21508 -1.75470 D7 2.61270 -0.00037 -0.09931 -0.11046 -0.20974 2.40296 D8 -2.71236 0.00071 -0.10049 -0.08779 -0.18828 -2.90064 D9 1.59585 -0.00312 -0.09193 -0.09597 -0.18796 1.40788 D10 -0.53502 -0.00077 -0.09372 -0.08885 -0.18262 -0.71764 D11 1.72371 -0.00267 -0.07603 -0.13849 -0.21446 1.50924 D12 -0.48812 0.00011 -0.09159 -0.12319 -0.21480 -0.70292 D13 -2.57304 -0.00078 -0.08319 -0.13741 -0.22060 -2.79363 D14 -2.37662 -0.00383 -0.06848 -0.13779 -0.20623 -2.58285 D15 1.69474 -0.00106 -0.08404 -0.12248 -0.20656 1.48818 D16 -0.39017 -0.00195 -0.07564 -0.13671 -0.21237 -0.60254 D17 -0.40917 -0.00123 -0.07847 -0.13313 -0.21156 -0.62073 D18 -2.62099 0.00155 -0.09402 -0.11783 -0.21190 -2.83289 D19 1.57728 0.00066 -0.08563 -0.13205 -0.21770 1.35958 D20 -1.04653 -0.00158 0.04408 -0.10634 -0.06238 -1.10890 D21 1.97816 0.00154 0.00542 -0.11802 -0.11245 1.86571 D22 3.02752 0.00132 0.02848 -0.08625 -0.05791 2.96962 D23 -0.23098 0.00444 -0.01018 -0.09793 -0.10798 -0.33896 D24 1.04460 -0.00313 0.03639 -0.09387 -0.05763 0.98697 D25 -2.21390 0.00000 -0.00228 -0.10556 -0.10771 -2.32160 D26 0.06474 -0.00135 0.02531 -0.00179 0.02365 0.08839 D27 -3.05446 -0.00365 0.02863 0.01379 0.04256 -3.01191 D28 3.08350 0.00214 -0.01528 -0.01397 -0.02938 3.05412 D29 -0.03569 -0.00015 -0.01196 0.00161 -0.01048 -0.04617 Item Value Threshold Converged? Maximum Force 0.005711 0.000450 NO RMS Force 0.002523 0.000300 NO Maximum Displacement 0.727415 0.001800 NO RMS Displacement 0.220186 0.001200 NO Predicted change in Energy=-1.621575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.053602 -0.528176 0.889333 2 1 0 -5.419792 -0.861027 -0.068041 3 1 0 -5.716097 -0.743193 1.707775 4 6 0 -3.920456 0.112374 1.049184 5 1 0 -3.635518 0.453408 2.031031 6 6 0 -2.933921 0.469321 -0.022100 7 1 0 -3.362937 0.327363 -1.013052 8 1 0 -2.109502 -0.244459 -0.004090 9 6 0 -2.353063 1.912034 0.112758 10 1 0 -1.488655 1.918429 0.774110 11 6 0 -3.361542 2.940593 0.517577 12 1 0 -4.149526 3.077058 -0.211523 13 6 0 -3.465349 3.521257 1.688888 14 1 0 -2.757138 3.363346 2.485498 15 1 0 -4.284020 4.166592 1.949212 16 1 0 -1.949386 2.207634 -0.853825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077706 0.000000 3 H 1.074700 1.804218 0.000000 4 C 1.311441 2.108012 2.095248 0.000000 5 H 2.068319 3.052455 2.421809 1.077737 0.000000 6 C 2.513714 2.819839 3.493302 1.499437 2.169756 7 H 2.685025 2.556554 3.753178 2.147059 3.058861 8 H 3.089729 3.367828 4.023275 2.125152 2.637700 9 C 3.721639 4.138524 4.572122 2.563667 2.729844 10 H 4.325274 4.887579 5.082049 3.041571 2.887067 11 C 3.877322 4.362529 4.531090 2.931520 2.924328 12 H 3.876461 4.140372 4.553259 3.229737 3.489526 13 C 4.422640 5.109899 4.822008 3.498118 3.091556 14 H 4.792226 5.608531 5.120933 3.739669 3.073407 15 H 4.874058 5.535002 5.120071 4.168802 3.770276 16 H 4.489923 4.698708 5.427456 3.449155 3.773956 6 7 8 9 10 6 C 0.000000 7 H 1.089124 0.000000 8 H 1.090630 1.707654 0.000000 9 C 1.561090 2.190542 2.173347 0.000000 10 H 2.196055 3.039468 2.380993 1.088406 0.000000 11 C 2.565403 3.028497 3.461834 1.496276 2.149031 12 H 2.883378 2.970184 3.903485 2.165575 3.064983 13 C 3.538956 4.184726 4.345701 2.512164 2.704292 14 H 3.833365 4.671621 4.430998 2.810601 2.574041 15 H 4.402119 4.935897 5.291625 3.490586 3.774807 16 H 2.163979 2.357732 2.600086 1.088401 1.716416 11 12 13 14 15 11 C 0.000000 12 H 1.082186 0.000000 13 C 1.311457 2.068084 0.000000 14 H 2.101604 3.048709 1.077537 0.000000 15 H 2.098481 2.423623 1.074452 1.806703 0.000000 16 H 2.100513 2.451339 3.238694 3.624805 4.140658 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317704 -0.846496 -0.194318 2 1 0 2.840688 -0.431538 -1.040337 3 1 0 2.677002 -1.813015 0.108546 4 6 0 1.310663 -0.251250 0.398493 5 1 0 0.806222 -0.743539 1.213790 6 6 0 0.728281 1.085630 0.049357 7 1 0 1.098045 1.434780 -0.913743 8 1 0 1.105075 1.835143 0.746300 9 6 0 -0.832322 1.117446 0.071881 10 1 0 -1.198320 1.329533 1.074723 11 6 0 -1.476009 -0.106271 -0.499979 12 1 0 -1.263966 -0.249309 -1.551504 13 6 0 -2.085186 -1.057986 0.165648 14 1 0 -2.255366 -1.012397 1.228685 15 1 0 -2.424748 -1.966883 -0.295927 16 1 0 -1.163418 1.970782 -0.517025 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7778316 2.2240198 1.7775887 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1094256697 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.10D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.003162 -0.009261 -0.006085 Ang= 1.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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(RHF) = -231.685320004 A.U. after 13 cycles NFock= 13 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010346116 -0.003765627 -0.004034798 2 1 0.004576434 0.001420703 -0.000378796 3 1 0.003126524 0.000756974 0.001917971 4 6 0.004013971 0.006339887 0.008719613 5 1 -0.001461975 -0.003224878 0.000359754 6 6 0.003232172 -0.005613440 -0.014099904 7 1 -0.004935300 0.004921412 0.003654352 8 1 0.001452172 0.003992241 0.004676046 9 6 0.018895485 0.003142070 -0.005861254 10 1 -0.006261165 -0.001975340 0.005010836 11 6 -0.019925085 -0.011196389 -0.003778846 12 1 0.003357349 0.004448722 0.001817575 13 6 0.002912646 0.003787893 0.010993155 14 1 0.001687526 -0.000852896 -0.003415976 15 1 0.000502169 0.001276673 -0.004349850 16 1 -0.000826808 -0.003458004 -0.001229879 ------------------------------------------------------------------- Cartesian Forces: Max 0.019925085 RMS 0.006285935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006483720 RMS 0.002918772 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.62D-03 DEPred=-1.62D-03 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-01 DXNew= 4.0363D+00 2.5144D+00 Trust test= 9.98D-01 RLast= 8.38D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00073 0.00283 0.00352 0.01183 0.01794 Eigenvalues --- 0.02569 0.02681 0.02748 0.02947 0.03608 Eigenvalues --- 0.03808 0.05200 0.06257 0.09528 0.09833 Eigenvalues --- 0.13012 0.13267 0.14360 0.15819 0.15912 Eigenvalues --- 0.16000 0.16004 0.16032 0.21095 0.21933 Eigenvalues --- 0.24049 0.26798 0.28341 0.31191 0.35939 Eigenvalues --- 0.37035 0.37164 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37250 0.37450 0.37948 0.38955 Eigenvalues --- 0.53930 0.68764 RFO step: Lambda=-4.71213189D-03 EMin= 7.34396367D-04 Quartic linear search produced a step of 0.50211. Iteration 1 RMS(Cart)= 0.11991320 RMS(Int)= 0.01177425 Iteration 2 RMS(Cart)= 0.01746069 RMS(Int)= 0.00046311 Iteration 3 RMS(Cart)= 0.00018603 RMS(Int)= 0.00043579 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00043579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03657 -0.00166 0.00013 -0.00782 -0.00768 2.02889 R2 2.03089 -0.00062 0.00020 -0.00273 -0.00253 2.02836 R3 2.47826 0.00336 -0.00138 -0.00797 -0.00935 2.46892 R4 2.03663 -0.00108 0.00179 -0.01101 -0.00922 2.02741 R5 2.83353 0.00440 -0.00583 -0.00370 -0.00953 2.82400 R6 2.05815 -0.00202 0.00153 0.00111 0.00264 2.06078 R7 2.06099 -0.00144 0.00141 0.00232 0.00373 2.06472 R8 2.95003 -0.00440 -0.00783 -0.03170 -0.03953 2.91050 R9 2.05679 -0.00194 0.00105 -0.00290 -0.00185 2.05494 R10 2.82755 0.00633 -0.00250 0.03193 0.02943 2.85698 R11 2.05678 -0.00015 0.00119 -0.00033 0.00086 2.05764 R12 2.04504 -0.00311 0.00103 -0.00815 -0.00712 2.03791 R13 2.47829 0.00434 -0.00096 -0.00410 -0.00506 2.47323 R14 2.03625 -0.00129 0.00053 -0.00521 -0.00467 2.03158 R15 2.03042 -0.00067 0.00007 -0.00290 -0.00283 2.02759 A1 1.98807 0.00540 -0.00317 0.05312 0.04995 2.03802 A2 2.15643 -0.00361 0.00111 -0.03272 -0.03162 2.12481 A3 2.13831 -0.00176 0.00199 -0.02024 -0.01825 2.12006 A4 2.08753 0.00057 -0.00117 -0.01539 -0.01748 2.07005 A5 2.21140 -0.00648 0.00588 -0.02808 -0.02319 2.18820 A6 1.98407 0.00593 -0.00480 0.04228 0.03642 2.02049 A7 1.93892 -0.00114 0.00684 -0.01816 -0.01136 1.92756 A8 1.90683 -0.00039 0.00389 -0.02304 -0.01969 1.88714 A9 1.98569 0.00138 -0.01137 0.00598 -0.00577 1.97992 A10 1.80029 0.00426 -0.00502 0.08104 0.07624 1.87653 A11 1.92370 -0.00139 0.00453 -0.01101 -0.00650 1.91721 A12 1.89879 -0.00250 0.00172 -0.02854 -0.02722 1.87158 A13 1.93203 0.00028 0.00064 -0.02623 -0.02635 1.90568 A14 1.99092 -0.00418 -0.00923 -0.00388 -0.01370 1.97723 A15 1.88839 -0.00167 0.00376 -0.01853 -0.01456 1.87383 A16 1.94641 0.00024 0.00521 -0.02691 -0.02269 1.92372 A17 1.81674 0.00245 -0.00462 0.07146 0.06702 1.88375 A18 1.87921 0.00356 0.00480 0.01277 0.01756 1.89677 A19 1.97705 0.00570 -0.00520 0.03934 0.03315 2.01020 A20 2.21348 -0.00587 0.00432 -0.03345 -0.02998 2.18350 A21 2.08090 0.00073 -0.00212 -0.01194 -0.01480 2.06609 A22 2.14525 -0.00218 0.00168 -0.02367 -0.02216 2.12309 A23 2.14437 -0.00248 0.00163 -0.02342 -0.02195 2.12241 A24 1.99291 0.00476 -0.00355 0.04847 0.04476 2.03766 D1 3.09590 0.00123 -0.00514 -0.02132 -0.02580 3.07010 D2 -0.02358 0.00015 0.00920 0.04919 0.05773 0.03414 D3 -0.01418 -0.00034 -0.00184 -0.02913 -0.03031 -0.04448 D4 -3.13366 -0.00142 0.01250 0.04138 0.05322 -3.08044 D5 0.21996 0.00197 -0.10815 0.03435 -0.07427 0.14569 D6 -1.75470 -0.00230 -0.10799 -0.04009 -0.14839 -1.90309 D7 2.40296 0.00026 -0.10531 0.00954 -0.09626 2.30670 D8 -2.90064 0.00099 -0.09454 0.10186 0.00770 -2.89293 D9 1.40788 -0.00328 -0.09438 0.02742 -0.06641 1.34147 D10 -0.71764 -0.00072 -0.09169 0.07705 -0.01429 -0.73193 D11 1.50924 -0.00261 -0.10768 -0.14652 -0.25384 1.25540 D12 -0.70292 0.00020 -0.10785 -0.08479 -0.19270 -0.89561 D13 -2.79363 -0.00048 -0.11076 -0.08547 -0.19620 -2.98983 D14 -2.58285 -0.00419 -0.10355 -0.17504 -0.27829 -2.86114 D15 1.48818 -0.00139 -0.10372 -0.11331 -0.21715 1.27103 D16 -0.60254 -0.00206 -0.10663 -0.11399 -0.22065 -0.82319 D17 -0.62073 -0.00122 -0.10623 -0.10005 -0.20619 -0.82692 D18 -2.83289 0.00159 -0.10640 -0.03832 -0.14505 -2.97794 D19 1.35958 0.00092 -0.10931 -0.03900 -0.14855 1.21103 D20 -1.10890 -0.00152 -0.03132 0.03634 0.00555 -1.10336 D21 1.86571 0.00264 -0.05646 -0.00652 -0.06305 1.80266 D22 2.96962 0.00132 -0.02908 0.09809 0.06916 3.03878 D23 -0.33896 0.00548 -0.05422 0.05523 0.00056 -0.33839 D24 0.98697 -0.00375 -0.02894 0.01948 -0.00924 0.97773 D25 -2.32160 0.00041 -0.05408 -0.02339 -0.07784 -2.39944 D26 0.08839 -0.00125 0.01188 0.06162 0.07299 0.16137 D27 -3.01191 -0.00465 0.02137 0.01734 0.03819 -2.97372 D28 3.05412 0.00350 -0.01475 0.02063 0.00639 3.06052 D29 -0.04617 0.00009 -0.00526 -0.02366 -0.02840 -0.07458 Item Value Threshold Converged? Maximum Force 0.006484 0.000450 NO RMS Force 0.002919 0.000300 NO Maximum Displacement 0.423602 0.001800 NO RMS Displacement 0.133608 0.001200 NO Predicted change in Energy=-3.268324D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.019864 -0.443967 0.949009 2 1 0 -5.454463 -0.636867 -0.013600 3 1 0 -5.624291 -0.670693 1.806545 4 6 0 -3.824970 0.069568 1.073266 5 1 0 -3.466096 0.303329 2.056929 6 6 0 -2.940762 0.486689 -0.056957 7 1 0 -3.483629 0.442067 -1.001700 8 1 0 -2.112175 -0.222716 -0.119964 9 6 0 -2.328760 1.887786 0.128812 10 1 0 -1.569303 1.845885 0.905965 11 6 0 -3.354165 2.949193 0.456905 12 1 0 -4.090877 3.128002 -0.310080 13 6 0 -3.558494 3.456293 1.646023 14 1 0 -2.897230 3.250336 2.468260 15 1 0 -4.397711 4.093256 1.849069 16 1 0 -1.837713 2.154394 -0.805748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073640 0.000000 3 H 1.073361 1.828364 0.000000 4 C 1.306495 2.082204 2.079240 0.000000 5 H 2.049422 3.020705 2.381011 1.072860 0.000000 6 C 2.490131 2.753715 3.466050 1.494396 2.185890 7 H 2.636350 2.454512 3.702284 2.135592 3.061824 8 H 3.105852 3.369529 4.030767 2.107818 2.617000 9 C 3.654017 4.020469 4.496791 2.537037 2.742567 10 H 4.141455 4.701503 4.856659 2.875992 2.702226 11 C 3.811857 4.182398 4.480912 2.982247 3.094060 12 H 3.899652 4.015159 4.611024 3.367250 3.737896 13 C 4.222968 4.806559 4.617932 3.445136 3.180969 14 H 4.523447 5.273464 4.821742 3.594996 3.029465 15 H 4.667287 5.192333 4.919503 4.137628 3.908281 16 H 4.467296 4.636757 5.398459 3.438951 3.777962 6 7 8 9 10 6 C 0.000000 7 H 1.090519 0.000000 8 H 1.092603 1.760761 0.000000 9 C 1.540172 2.168382 2.136122 0.000000 10 H 2.157669 3.045411 2.371992 1.087427 0.000000 11 C 2.549291 2.903440 3.454898 1.511848 2.145851 12 H 2.891949 2.839249 3.895987 2.199049 3.079111 13 C 3.478546 4.012680 4.329625 2.504873 2.664204 14 H 3.743844 4.502317 4.401966 2.766355 2.485285 15 H 4.331623 4.721610 5.265774 3.479071 3.733633 16 H 2.135098 2.383169 2.489232 1.088857 1.759881 11 12 13 14 15 11 C 0.000000 12 H 1.078417 0.000000 13 C 1.308780 2.053667 0.000000 14 H 2.084473 3.026373 1.075063 0.000000 15 H 2.082304 2.384908 1.072956 1.829031 0.000000 16 H 2.127351 2.504065 3.266069 3.611481 4.166632 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.220016 -0.876375 -0.221351 2 1 0 2.603557 -0.545095 -1.167846 3 1 0 2.583706 -1.817432 0.145044 4 6 0 1.331353 -0.184167 0.440508 5 1 0 0.933334 -0.593962 1.348626 6 6 0 0.711520 1.094730 -0.021495 7 1 0 0.990532 1.301550 -1.055231 8 1 0 1.106814 1.905996 0.594436 9 6 0 -0.821839 1.119031 0.121152 10 1 0 -1.081614 1.198121 1.174128 11 6 0 -1.498575 -0.084285 -0.495079 12 1 0 -1.375815 -0.183384 -1.561893 13 6 0 -1.978421 -1.102232 0.173080 14 1 0 -2.053789 -1.088019 1.245404 15 1 0 -2.310335 -1.994072 -0.322590 16 1 0 -1.180710 2.016086 -0.380958 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5802744 2.3390943 1.8501928 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5822636002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999931 0.003997 -0.010663 -0.002940 Ang= 1.35 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723233. 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(RHF) = -231.687123097 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.010675799 -0.005007855 -0.001551112 2 1 -0.001139613 -0.001127992 -0.000359291 3 1 -0.000203100 -0.001934587 -0.000743638 4 6 0.000367528 0.012638486 0.006827990 5 1 0.004373031 -0.002796460 0.002342676 6 6 0.003312418 -0.009739199 -0.008535151 7 1 0.001186157 -0.000398349 0.004111579 8 1 -0.001841064 0.002501293 -0.003194841 9 6 0.008972689 0.013509120 -0.002472437 10 1 -0.001658281 0.001290476 -0.000747156 11 6 -0.014260563 -0.020757741 -0.005546353 12 1 0.004366004 0.003344588 -0.002623960 13 6 0.003734157 0.006744597 0.008298020 14 1 -0.000777724 0.000499816 0.000797778 15 1 0.001537384 0.002160053 0.000383076 16 1 0.002706776 -0.000926247 0.003012822 ------------------------------------------------------------------- Cartesian Forces: Max 0.020757741 RMS 0.006011906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014416495 RMS 0.003279127 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.80D-03 DEPred=-3.27D-03 R= 5.52D-01 TightC=F SS= 1.41D+00 RLast= 7.06D-01 DXNew= 4.2287D+00 2.1179D+00 Trust test= 5.52D-01 RLast= 7.06D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.00281 0.00351 0.01335 0.02160 Eigenvalues --- 0.02576 0.02691 0.02762 0.03600 0.03927 Eigenvalues --- 0.04412 0.05295 0.05449 0.09295 0.09468 Eigenvalues --- 0.12737 0.13026 0.14188 0.15769 0.15826 Eigenvalues --- 0.16000 0.16003 0.16007 0.21093 0.21971 Eigenvalues --- 0.22820 0.27731 0.28293 0.29234 0.36200 Eigenvalues --- 0.37053 0.37145 0.37229 0.37230 0.37230 Eigenvalues --- 0.37231 0.37255 0.37415 0.37726 0.38569 Eigenvalues --- 0.54000 0.69646 RFO step: Lambda=-3.41591864D-03 EMin= 9.43789405D-04 Quartic linear search produced a step of -0.22146. Iteration 1 RMS(Cart)= 0.05132314 RMS(Int)= 0.00179736 Iteration 2 RMS(Cart)= 0.00186489 RMS(Int)= 0.00043045 Iteration 3 RMS(Cart)= 0.00000157 RMS(Int)= 0.00043045 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02889 0.00099 0.00170 -0.00007 0.00163 2.03052 R2 2.02836 -0.00007 0.00056 -0.00063 -0.00007 2.02829 R3 2.46892 0.01442 0.00207 0.00878 0.01085 2.47977 R4 2.02741 0.00300 0.00204 0.00625 0.00829 2.03570 R5 2.82400 0.00874 0.00211 0.00858 0.01069 2.83469 R6 2.06078 -0.00414 -0.00058 -0.00271 -0.00329 2.05749 R7 2.06472 -0.00284 -0.00083 -0.00237 -0.00320 2.06152 R8 2.91050 0.00730 0.00875 -0.00517 0.00358 2.91408 R9 2.05494 -0.00174 0.00041 -0.00092 -0.00051 2.05443 R10 2.85698 -0.00168 -0.00652 -0.00052 -0.00704 2.84994 R11 2.05764 -0.00159 -0.00019 -0.00106 -0.00125 2.05639 R12 2.03791 -0.00056 0.00158 -0.00079 0.00079 2.03870 R13 2.47323 0.01155 0.00112 0.00629 0.00741 2.48065 R14 2.03158 0.00004 0.00104 -0.00056 0.00047 2.03205 R15 2.02759 0.00015 0.00063 -0.00040 0.00022 2.02782 A1 2.03802 -0.00162 -0.01106 0.00185 -0.00932 2.02871 A2 2.12481 0.00077 0.00700 -0.00502 0.00188 2.12669 A3 2.12006 0.00089 0.00404 0.00380 0.00774 2.12779 A4 2.07005 0.00222 0.00387 0.00124 0.00405 2.07410 A5 2.18820 -0.00090 0.00514 0.00231 0.00638 2.19458 A6 2.02049 -0.00105 -0.00807 0.00312 -0.00601 2.01448 A7 1.92756 -0.00034 0.00251 -0.00429 -0.00184 1.92572 A8 1.88714 0.00178 0.00436 0.01760 0.02216 1.90930 A9 1.97992 -0.00112 0.00128 -0.02179 -0.02042 1.95950 A10 1.87653 -0.00090 -0.01688 0.00417 -0.01277 1.86376 A11 1.91721 0.00060 0.00144 0.00184 0.00318 1.92039 A12 1.87158 0.00001 0.00603 0.00436 0.01058 1.88216 A13 1.90568 0.00268 0.00584 -0.00481 0.00113 1.90681 A14 1.97723 -0.00520 0.00303 -0.02451 -0.02133 1.95590 A15 1.87383 0.00133 0.00322 0.01553 0.01879 1.89262 A16 1.92372 0.00069 0.00503 -0.00207 0.00309 1.92682 A17 1.88375 -0.00174 -0.01484 0.00019 -0.01471 1.86904 A18 1.89677 0.00235 -0.00389 0.01731 0.01353 1.91031 A19 2.01020 -0.00069 -0.00734 0.00559 -0.00348 2.00672 A20 2.18350 -0.00051 0.00664 0.00591 0.01084 2.19434 A21 2.06609 0.00237 0.00328 0.00826 0.00984 2.07593 A22 2.12309 0.00094 0.00491 0.00093 0.00586 2.12895 A23 2.12241 0.00056 0.00486 0.00005 0.00493 2.12735 A24 2.03766 -0.00150 -0.00991 -0.00101 -0.01090 2.02676 D1 3.07010 0.00211 0.00571 0.07355 0.07926 -3.13382 D2 0.03414 -0.00107 -0.01278 -0.00587 -0.01865 0.01549 D3 -0.04448 0.00012 0.00671 0.04520 0.05191 0.00742 D4 -3.08044 -0.00306 -0.01179 -0.03422 -0.04600 -3.12645 D5 0.14569 0.00132 0.01645 0.01232 0.02875 0.17444 D6 -1.90309 0.00155 0.03286 -0.00067 0.03213 -1.87096 D7 2.30670 0.00102 0.02132 -0.00467 0.01673 2.32343 D8 -2.89293 -0.00195 -0.00171 -0.06500 -0.06672 -2.95966 D9 1.34147 -0.00173 0.01471 -0.07799 -0.06334 1.27813 D10 -0.73193 -0.00225 0.00316 -0.08199 -0.07875 -0.81067 D11 1.25540 -0.00028 0.05622 -0.10655 -0.05042 1.20498 D12 -0.89561 0.00047 0.04268 -0.08319 -0.04056 -0.93617 D13 -2.98983 -0.00020 0.04345 -0.10036 -0.05691 -3.04674 D14 -2.86114 -0.00108 0.06163 -0.12667 -0.06509 -2.92622 D15 1.27103 -0.00034 0.04809 -0.10331 -0.05523 1.21580 D16 -0.82319 -0.00100 0.04887 -0.12048 -0.07158 -0.89476 D17 -0.82692 -0.00182 0.04566 -0.11832 -0.07264 -0.89957 D18 -2.97794 -0.00108 0.03212 -0.09495 -0.06279 -3.04073 D19 1.21103 -0.00175 0.03290 -0.11213 -0.07914 1.13189 D20 -1.10336 -0.00223 -0.00123 -0.07076 -0.07197 -1.17532 D21 1.80266 0.00386 0.01396 0.02828 0.04217 1.84483 D22 3.03878 -0.00254 -0.01532 -0.04545 -0.06069 2.97809 D23 -0.33839 0.00356 -0.00012 0.05359 0.05345 -0.28494 D24 0.97773 -0.00223 0.00205 -0.05483 -0.05274 0.92499 D25 -2.39944 0.00387 0.01724 0.04421 0.06140 -2.33804 D26 0.16137 -0.00313 -0.01616 -0.05561 -0.07192 0.08945 D27 -2.97372 -0.00508 -0.00846 -0.05227 -0.06087 -3.03459 D28 3.06052 0.00275 -0.00142 0.04598 0.04472 3.10523 D29 -0.07458 0.00080 0.00629 0.04932 0.05576 -0.01881 Item Value Threshold Converged? Maximum Force 0.014416 0.000450 NO RMS Force 0.003279 0.000300 NO Maximum Displacement 0.145839 0.001800 NO RMS Displacement 0.050961 0.001200 NO Predicted change in Energy=-2.126119D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.021978 -0.436666 0.976479 2 1 0 -5.487258 -0.614658 0.024433 3 1 0 -5.597768 -0.701090 1.842831 4 6 0 -3.817463 0.074854 1.073715 5 1 0 -3.394720 0.226154 2.052928 6 6 0 -2.946974 0.491152 -0.074809 7 1 0 -3.514196 0.476911 -1.004052 8 1 0 -2.133375 -0.226182 -0.191316 9 6 0 -2.321439 1.884048 0.140868 10 1 0 -1.588771 1.827811 0.942087 11 6 0 -3.361963 2.930276 0.452558 12 1 0 -4.033826 3.160641 -0.359488 13 6 0 -3.584682 3.462381 1.631730 14 1 0 -2.965941 3.240464 2.482738 15 1 0 -4.404879 4.132093 1.805660 16 1 0 -1.785270 2.164368 -0.763628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074504 0.000000 3 H 1.073322 1.823802 0.000000 4 C 1.312236 2.089171 2.088807 0.000000 5 H 2.060593 3.033228 2.399446 1.077247 0.000000 6 C 2.504335 2.772311 3.482168 1.500054 2.190426 7 H 2.651515 2.478362 3.719369 2.137929 3.069574 8 H 3.122831 3.383192 4.045406 2.127693 2.613853 9 C 3.657440 4.034786 4.507100 2.526158 2.748912 10 H 4.112900 4.691049 4.824805 2.838530 2.657203 11 C 3.790308 4.155324 4.485365 2.957491 3.142377 12 H 3.962558 4.063587 4.712652 3.409248 3.852197 13 C 4.206868 4.777598 4.629424 3.441062 3.269045 14 H 4.474079 5.221328 4.782451 3.568126 3.074841 15 H 4.684219 5.184202 4.978355 4.164371 4.042019 16 H 4.502180 4.695608 5.435036 3.445534 3.778887 6 7 8 9 10 6 C 0.000000 7 H 1.088778 0.000000 8 H 1.090910 1.749728 0.000000 9 C 1.542067 2.171071 2.144478 0.000000 10 H 2.159965 3.052810 2.408336 1.087159 0.000000 11 C 2.529754 2.857252 3.447786 1.508123 2.144593 12 H 2.896284 2.808538 3.887231 2.193700 3.073895 13 C 3.485276 3.983133 4.362944 2.511889 2.670410 14 H 3.755013 4.482802 4.456609 2.782014 2.503156 15 H 4.349494 4.695546 5.304922 3.487974 3.739778 16 H 2.150274 2.427859 2.482629 1.088196 1.749670 11 12 13 14 15 11 C 0.000000 12 H 1.078835 0.000000 13 C 1.312703 2.063426 0.000000 14 H 2.091574 3.037268 1.075315 0.000000 15 H 2.088761 2.401929 1.073074 1.823178 0.000000 16 H 2.133468 2.492367 3.265037 3.618129 4.163596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.211628 -0.889502 -0.219503 2 1 0 2.581709 -0.591553 -1.183258 3 1 0 2.606382 -1.804997 0.178066 4 6 0 1.327149 -0.173715 0.434186 5 1 0 0.994866 -0.514373 1.400624 6 6 0 0.706496 1.104564 -0.046390 7 1 0 0.954676 1.275749 -1.092593 8 1 0 1.120287 1.942289 0.516706 9 6 0 -0.823897 1.118335 0.142497 10 1 0 -1.053649 1.166595 1.204006 11 6 0 -1.482873 -0.084980 -0.483776 12 1 0 -1.436762 -0.120484 -1.561041 13 6 0 -1.971462 -1.115978 0.165463 14 1 0 -2.010013 -1.146388 1.239656 15 1 0 -2.341132 -1.984233 -0.345385 16 1 0 -1.218609 2.025048 -0.311643 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5236060 2.3522633 1.8529133 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.3841641043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000489 -0.002550 -0.000973 Ang= 0.32 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723246. 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(RHF) = -231.689676754 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003937705 -0.002335726 -0.002384144 2 1 -0.000810129 0.000946147 -0.000225274 3 1 0.000613330 -0.000840133 -0.000012781 4 6 0.001282130 0.000216493 0.007080359 5 1 0.000799593 0.000278310 -0.000639525 6 6 0.000678213 -0.006006437 -0.007970686 7 1 0.000165718 0.000666476 0.002931127 8 1 -0.001608077 0.001285570 0.000177026 9 6 0.007485257 0.008238734 0.000681803 10 1 -0.002067642 0.000571357 0.000268095 11 6 -0.008295408 -0.006799234 -0.004944699 12 1 0.002061044 0.000899192 -0.000012488 13 6 0.002601281 0.002095312 0.004497105 14 1 -0.000044819 0.000003385 -0.000242907 15 1 0.000967969 0.001489578 -0.000651537 16 1 0.000109245 -0.000709024 0.001448527 ------------------------------------------------------------------- Cartesian Forces: Max 0.008295408 RMS 0.003249709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006517957 RMS 0.001729203 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.55D-03 DEPred=-2.13D-03 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 3.18D-01 DXNew= 4.2287D+00 9.5392D-01 Trust test= 1.20D+00 RLast= 3.18D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.00286 0.00354 0.01370 0.02117 Eigenvalues --- 0.02608 0.02734 0.02786 0.03272 0.03757 Eigenvalues --- 0.04026 0.05310 0.05646 0.09154 0.09315 Eigenvalues --- 0.12659 0.12857 0.14369 0.15881 0.15991 Eigenvalues --- 0.16000 0.16005 0.16035 0.21205 0.21962 Eigenvalues --- 0.22266 0.26879 0.28056 0.28495 0.35954 Eigenvalues --- 0.36889 0.37114 0.37215 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37281 0.37465 0.39870 Eigenvalues --- 0.53993 0.64991 RFO step: Lambda=-2.29340948D-03 EMin= 9.33635767D-04 Quartic linear search produced a step of 0.49371. Iteration 1 RMS(Cart)= 0.12651509 RMS(Int)= 0.00561451 Iteration 2 RMS(Cart)= 0.00937001 RMS(Int)= 0.00047697 Iteration 3 RMS(Cart)= 0.00004376 RMS(Int)= 0.00047650 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047650 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03052 0.00039 0.00081 0.00145 0.00226 2.03278 R2 2.02829 -0.00013 -0.00004 -0.00030 -0.00033 2.02795 R3 2.47977 0.00486 0.00536 0.00261 0.00797 2.48774 R4 2.03570 -0.00023 0.00409 -0.00039 0.00371 2.03941 R5 2.83469 0.00460 0.00528 0.00280 0.00808 2.84277 R6 2.05749 -0.00260 -0.00162 -0.00380 -0.00542 2.05207 R7 2.06152 -0.00206 -0.00158 -0.00223 -0.00381 2.05771 R8 2.91408 0.00652 0.00177 0.01717 0.01894 2.93302 R9 2.05443 -0.00123 -0.00025 -0.00058 -0.00083 2.05360 R10 2.84994 -0.00001 -0.00348 -0.00489 -0.00837 2.84157 R11 2.05639 -0.00133 -0.00062 -0.00337 -0.00399 2.05240 R12 2.03870 -0.00108 0.00039 -0.00054 -0.00015 2.03855 R13 2.48065 0.00409 0.00366 0.00130 0.00496 2.48561 R14 2.03205 -0.00022 0.00023 0.00004 0.00028 2.03233 R15 2.02782 0.00008 0.00011 0.00042 0.00053 2.02835 A1 2.02871 -0.00002 -0.00460 -0.00371 -0.00846 2.02024 A2 2.12669 0.00042 0.00093 0.00606 0.00683 2.13352 A3 2.12779 -0.00041 0.00382 -0.00234 0.00133 2.12912 A4 2.07410 0.00228 0.00200 0.01252 0.01388 2.08798 A5 2.19458 -0.00247 0.00315 0.00012 0.00263 2.19721 A6 2.01448 0.00019 -0.00297 -0.01289 -0.01649 1.99799 A7 1.92572 -0.00096 -0.00091 0.00124 0.00029 1.92601 A8 1.90930 -0.00156 0.01094 -0.00980 0.00119 1.91049 A9 1.95950 0.00333 -0.01008 0.00508 -0.00501 1.95449 A10 1.86376 0.00081 -0.00630 -0.00295 -0.00927 1.85449 A11 1.92039 -0.00131 0.00157 -0.00027 0.00124 1.92163 A12 1.88216 -0.00042 0.00522 0.00629 0.01157 1.89372 A13 1.90681 0.00067 0.00056 0.01649 0.01699 1.92381 A14 1.95590 0.00092 -0.01053 0.00431 -0.00627 1.94963 A15 1.89262 -0.00097 0.00928 -0.01093 -0.00169 1.89094 A16 1.92682 -0.00076 0.00153 0.00551 0.00697 1.93379 A17 1.86904 0.00031 -0.00726 0.00035 -0.00690 1.86215 A18 1.91031 -0.00021 0.00668 -0.01622 -0.00953 1.90078 A19 2.00672 0.00096 -0.00172 -0.00140 -0.00522 2.00149 A20 2.19434 -0.00260 0.00535 -0.00562 -0.00236 2.19198 A21 2.07593 0.00192 0.00486 0.01063 0.01341 2.08934 A22 2.12895 0.00001 0.00289 0.00154 0.00439 2.13334 A23 2.12735 -0.00022 0.00244 0.00031 0.00271 2.13006 A24 2.02676 0.00023 -0.00538 -0.00157 -0.00698 2.01978 D1 -3.13382 -0.00075 0.03913 -0.07736 -0.03812 3.11124 D2 0.01549 -0.00129 -0.00921 -0.03534 -0.04464 -0.02915 D3 0.00742 -0.00060 0.02563 -0.03580 -0.01008 -0.00265 D4 -3.12645 -0.00114 -0.02271 0.00622 -0.01660 3.14014 D5 0.17444 -0.00014 0.01420 -0.02690 -0.01279 0.16165 D6 -1.87096 0.00037 0.01586 -0.01818 -0.00241 -1.87337 D7 2.32343 -0.00017 0.00826 -0.02274 -0.01452 2.30891 D8 -2.95966 -0.00067 -0.03294 0.01375 -0.01914 -2.97879 D9 1.27813 -0.00016 -0.03127 0.02247 -0.00875 1.26938 D10 -0.81067 -0.00070 -0.03888 0.01791 -0.02086 -0.83154 D11 1.20498 -0.00083 -0.02489 -0.13527 -0.16016 1.04483 D12 -0.93617 -0.00096 -0.02003 -0.15683 -0.17689 -1.11307 D13 -3.04674 -0.00063 -0.02810 -0.13193 -0.16003 3.07642 D14 -2.92622 -0.00067 -0.03213 -0.13029 -0.16240 -3.08863 D15 1.21580 -0.00080 -0.02727 -0.15185 -0.17914 1.03667 D16 -0.89476 -0.00048 -0.03534 -0.12694 -0.16227 -1.05703 D17 -0.89957 -0.00065 -0.03587 -0.13041 -0.16625 -1.06582 D18 -3.04073 -0.00078 -0.03100 -0.15197 -0.18298 3.05948 D19 1.13189 -0.00045 -0.03907 -0.12706 -0.16612 0.96578 D20 -1.17532 -0.00009 -0.03553 0.12411 0.08882 -1.08651 D21 1.84483 0.00280 0.02082 0.16000 0.18055 2.02539 D22 2.97809 -0.00106 -0.02996 0.09607 0.06635 3.04443 D23 -0.28494 0.00184 0.02639 0.13196 0.15808 -0.12686 D24 0.92499 -0.00086 -0.02604 0.10217 0.07641 1.00140 D25 -2.33804 0.00204 0.03031 0.13806 0.16815 -2.16990 D26 0.08945 -0.00143 -0.03551 -0.02037 -0.05627 0.03318 D27 -3.03459 -0.00308 -0.03005 -0.03999 -0.07044 -3.10503 D28 3.10523 0.00149 0.02208 0.01600 0.03847 -3.13949 D29 -0.01881 -0.00015 0.02753 -0.00362 0.02430 0.00549 Item Value Threshold Converged? Maximum Force 0.006518 0.000450 NO RMS Force 0.001729 0.000300 NO Maximum Displacement 0.390883 0.001800 NO RMS Displacement 0.128635 0.001200 NO Predicted change in Energy=-1.761823D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.012094 -0.514171 0.987117 2 1 0 -5.560362 -0.554786 0.062519 3 1 0 -5.532727 -0.873332 1.854058 4 6 0 -3.791182 -0.027055 1.058834 5 1 0 -3.290414 0.019308 2.013701 6 6 0 -2.981487 0.496891 -0.095672 7 1 0 -3.598433 0.572629 -0.986087 8 1 0 -2.188665 -0.210620 -0.333474 9 6 0 -2.335427 1.871411 0.224144 10 1 0 -1.675541 1.785586 1.083297 11 6 0 -3.374129 2.934389 0.452777 12 1 0 -4.004913 3.138178 -0.398278 13 6 0 -3.574756 3.578369 1.581993 14 1 0 -2.969392 3.408542 2.454525 15 1 0 -4.356477 4.305676 1.691667 16 1 0 -1.714505 2.161540 -0.618387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075699 0.000000 3 H 1.073145 1.819848 0.000000 4 C 1.316454 2.097889 2.093214 0.000000 5 H 2.074284 3.047845 2.418730 1.079208 0.000000 6 C 2.513572 2.789560 3.491100 1.504330 2.184715 7 H 2.659532 2.493954 3.728099 2.139737 3.065905 8 H 3.131750 3.412272 4.050585 2.130793 2.603066 9 C 3.665744 4.038906 4.518070 2.533792 2.746780 10 H 4.053482 4.648780 4.747820 2.786073 2.567724 11 C 3.854998 4.135971 4.595853 3.051456 3.307747 12 H 4.034029 4.033576 4.847622 3.491068 4.006932 13 C 4.378207 4.830569 4.870863 3.649605 3.596406 14 H 4.659784 5.304977 5.026498 3.798239 3.432825 15 H 4.914992 5.265695 5.313384 4.415042 4.428673 16 H 4.539952 4.757381 5.468295 3.451899 3.741729 6 7 8 9 10 6 C 0.000000 7 H 1.085909 0.000000 8 H 1.088893 1.739778 0.000000 9 C 1.552089 2.178687 2.160400 0.000000 10 H 2.180871 3.074268 2.501075 1.086719 0.000000 11 C 2.529103 2.774626 3.451752 1.503695 2.145344 12 H 2.848749 2.663229 3.810171 2.186159 3.074173 13 C 3.558375 3.953488 4.466172 2.508664 2.658906 14 H 3.870577 4.502877 4.634739 2.781957 2.487630 15 H 4.426288 4.656247 5.403474 3.487680 3.729395 16 H 2.156277 2.491792 2.435805 1.086083 1.743154 11 12 13 14 15 11 C 0.000000 12 H 1.078755 0.000000 13 C 1.315329 2.073710 0.000000 14 H 2.096575 3.046946 1.075462 0.000000 15 H 2.092913 2.419611 1.073356 1.819562 0.000000 16 H 2.121094 2.499648 3.210858 3.545778 4.112625 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252762 -0.921260 -0.200661 2 1 0 2.507526 -0.762236 -1.233587 3 1 0 2.708315 -1.773492 0.266044 4 6 0 1.412145 -0.139507 0.443759 5 1 0 1.164883 -0.354456 1.472034 6 6 0 0.726460 1.074282 -0.121539 7 1 0 0.889871 1.135494 -1.193335 8 1 0 1.168618 1.972836 0.305993 9 6 0 -0.794591 1.078946 0.187269 10 1 0 -0.959931 1.071716 1.261312 11 6 0 -1.498864 -0.076137 -0.469147 12 1 0 -1.454987 -0.076671 -1.547009 13 6 0 -2.108510 -1.057924 0.158958 14 1 0 -2.178007 -1.097086 1.231458 15 1 0 -2.566195 -1.873577 -0.367660 16 1 0 -1.216511 2.007072 -0.187089 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7286634 2.2000760 1.7850118 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8464107720 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.009935 -0.004312 0.008924 Ang= 1.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722930. 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(RHF) = -231.691147258 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000694869 0.002232854 -0.001288849 2 1 0.001508284 -0.000372098 -0.000119961 3 1 0.000873322 -0.000333447 0.000532674 4 6 -0.000203537 -0.000811182 0.004531307 5 1 -0.001269709 -0.001546577 -0.000977509 6 6 0.001553576 -0.001105259 -0.003829810 7 1 -0.000624116 0.001709246 0.001094508 8 1 0.000187899 0.000758640 0.001979511 9 6 0.003594444 0.000485859 -0.002117579 10 1 -0.002661934 -0.000999468 0.000361966 11 6 -0.003908417 0.000018904 -0.000512928 12 1 0.000114659 0.000068118 0.001518785 13 6 0.000841872 0.000967068 0.001625152 14 1 -0.000033057 -0.001051504 -0.000814252 15 1 0.000266466 0.000479478 -0.001069739 16 1 0.000455116 -0.000500630 -0.000913277 ------------------------------------------------------------------- Cartesian Forces: Max 0.004531307 RMS 0.001559643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002880759 RMS 0.001052464 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -1.47D-03 DEPred=-1.76D-03 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 6.15D-01 DXNew= 4.2287D+00 1.8436D+00 Trust test= 8.35D-01 RLast= 6.15D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00330 0.00345 0.01402 0.01800 Eigenvalues --- 0.02627 0.02663 0.02924 0.02992 0.04028 Eigenvalues --- 0.04107 0.05301 0.05642 0.09143 0.09419 Eigenvalues --- 0.12620 0.12742 0.14663 0.15939 0.16001 Eigenvalues --- 0.16004 0.16039 0.16071 0.19710 0.21977 Eigenvalues --- 0.22129 0.27310 0.28247 0.28617 0.35598 Eigenvalues --- 0.36829 0.37117 0.37208 0.37230 0.37230 Eigenvalues --- 0.37231 0.37234 0.37336 0.37517 0.38871 Eigenvalues --- 0.54085 0.66004 RFO step: Lambda=-8.23548551D-04 EMin= 1.24210751D-03 Quartic linear search produced a step of 0.07077. Iteration 1 RMS(Cart)= 0.03958778 RMS(Int)= 0.00084059 Iteration 2 RMS(Cart)= 0.00129275 RMS(Int)= 0.00009459 Iteration 3 RMS(Cart)= 0.00000210 RMS(Int)= 0.00009458 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03278 -0.00065 0.00016 -0.00186 -0.00170 2.03108 R2 2.02795 0.00012 -0.00002 -0.00024 -0.00026 2.02769 R3 2.48774 -0.00208 0.00056 -0.00085 -0.00029 2.48745 R4 2.03941 -0.00152 0.00026 -0.00338 -0.00312 2.03629 R5 2.84277 0.00223 0.00057 0.01227 0.01284 2.85561 R6 2.05207 -0.00042 -0.00038 -0.00309 -0.00347 2.04860 R7 2.05771 -0.00079 -0.00027 -0.00381 -0.00408 2.05363 R8 2.93302 -0.00142 0.00134 -0.00148 -0.00014 2.93289 R9 2.05360 -0.00125 -0.00006 -0.00436 -0.00442 2.04918 R10 2.84157 0.00233 -0.00059 0.00849 0.00790 2.84947 R11 2.05240 0.00083 -0.00028 0.00043 0.00015 2.05255 R12 2.03855 -0.00125 -0.00001 -0.00418 -0.00419 2.03436 R13 2.48561 -0.00019 0.00035 0.00156 0.00191 2.48753 R14 2.03233 -0.00051 0.00002 -0.00209 -0.00207 2.03026 R15 2.02835 0.00002 0.00004 -0.00014 -0.00010 2.02824 A1 2.02024 0.00136 -0.00060 0.01161 0.01084 2.03108 A2 2.13352 -0.00082 0.00048 -0.00682 -0.00651 2.12701 A3 2.12912 -0.00051 0.00009 -0.00397 -0.00405 2.12507 A4 2.08798 0.00021 0.00098 0.00057 0.00144 2.08942 A5 2.19721 -0.00288 0.00019 -0.01543 -0.01536 2.18186 A6 1.99799 0.00267 -0.00117 0.01489 0.01361 2.01160 A7 1.92601 -0.00027 0.00002 -0.00676 -0.00681 1.91919 A8 1.91049 -0.00090 0.00008 -0.00329 -0.00320 1.90729 A9 1.95449 0.00183 -0.00035 0.00208 0.00168 1.95618 A10 1.85449 0.00148 -0.00066 0.02131 0.02069 1.87519 A11 1.92163 -0.00163 0.00009 -0.01412 -0.01407 1.90756 A12 1.89372 -0.00053 0.00082 0.00197 0.00281 1.89653 A13 1.92381 -0.00116 0.00120 -0.01613 -0.01508 1.90873 A14 1.94963 0.00086 -0.00044 -0.00076 -0.00135 1.94828 A15 1.89094 -0.00062 -0.00012 0.00532 0.00519 1.89612 A16 1.93379 -0.00060 0.00049 -0.01481 -0.01448 1.91931 A17 1.86215 0.00098 -0.00049 0.01616 0.01577 1.87791 A18 1.90078 0.00057 -0.00067 0.01190 0.01122 1.91201 A19 2.00149 0.00165 -0.00037 0.01093 0.01022 2.01171 A20 2.19198 -0.00165 -0.00017 -0.01152 -0.01203 2.17995 A21 2.08934 0.00001 0.00095 0.00151 0.00212 2.09145 A22 2.13334 -0.00091 0.00031 -0.00695 -0.00664 2.12670 A23 2.13006 -0.00042 0.00019 -0.00396 -0.00377 2.12628 A24 2.01978 0.00134 -0.00049 0.01089 0.01039 2.03017 D1 3.11124 0.00095 -0.00270 0.03935 0.03660 -3.13534 D2 -0.02915 0.00061 -0.00316 0.01071 0.00759 -0.02156 D3 -0.00265 -0.00029 -0.00071 0.00191 0.00115 -0.00150 D4 3.14014 -0.00063 -0.00117 -0.02673 -0.02786 3.11228 D5 0.16165 0.00059 -0.00091 -0.00893 -0.00981 0.15184 D6 -1.87337 -0.00052 -0.00017 -0.02894 -0.02908 -1.90244 D7 2.30891 -0.00042 -0.00103 -0.03055 -0.03154 2.27737 D8 -2.97879 0.00026 -0.00135 -0.03627 -0.03767 -3.01646 D9 1.26938 -0.00084 -0.00062 -0.05628 -0.05693 1.21245 D10 -0.83154 -0.00075 -0.00148 -0.05789 -0.05939 -0.89093 D11 1.04483 -0.00049 -0.01133 -0.00199 -0.01330 1.03153 D12 -1.11307 0.00051 -0.01252 0.02928 0.01671 -1.09635 D13 3.07642 -0.00031 -0.01133 0.01155 0.00020 3.07662 D14 -3.08863 -0.00073 -0.01149 -0.01943 -0.03084 -3.11947 D15 1.03667 0.00027 -0.01268 0.01185 -0.00083 1.03583 D16 -1.05703 -0.00055 -0.01148 -0.00588 -0.01735 -1.07438 D17 -1.06582 -0.00016 -0.01177 -0.00053 -0.01225 -1.07807 D18 3.05948 0.00084 -0.01295 0.03075 0.01776 3.07723 D19 0.96578 0.00002 -0.01176 0.01302 0.00124 0.96702 D20 -1.08651 -0.00047 0.00629 0.02397 0.03027 -1.05624 D21 2.02539 0.00007 0.01278 0.06012 0.07294 2.09832 D22 3.04443 0.00085 0.00470 0.05612 0.06074 3.10517 D23 -0.12686 0.00138 0.01119 0.09226 0.10341 -0.02345 D24 1.00140 -0.00034 0.00541 0.03788 0.04330 1.04469 D25 -2.16990 0.00019 0.01190 0.07402 0.08597 -2.08393 D26 0.03318 -0.00075 -0.00398 -0.04686 -0.05081 -0.01763 D27 -3.10503 -0.00101 -0.00499 -0.04035 -0.04531 3.13284 D28 -3.13949 -0.00017 0.00272 -0.00891 -0.00622 3.13748 D29 0.00549 -0.00042 0.00172 -0.00241 -0.00072 0.00477 Item Value Threshold Converged? Maximum Force 0.002881 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.122285 0.001800 NO RMS Displacement 0.039654 0.001200 NO Predicted change in Energy=-4.336813D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.015743 -0.512038 0.971226 2 1 0 -5.544419 -0.533457 0.035684 3 1 0 -5.538853 -0.901412 1.823333 4 6 0 -3.789954 -0.041851 1.066185 5 1 0 -3.290182 -0.042254 2.020835 6 6 0 -2.973176 0.489236 -0.088943 7 1 0 -3.593121 0.569287 -0.974647 8 1 0 -2.172578 -0.210357 -0.313894 9 6 0 -2.348274 1.874415 0.226545 10 1 0 -1.710139 1.790575 1.099259 11 6 0 -3.407569 2.921413 0.461869 12 1 0 -4.069623 3.099784 -0.368070 13 6 0 -3.551782 3.610185 1.574321 14 1 0 -2.911962 3.456110 2.423529 15 1 0 -4.320284 4.351112 1.685704 16 1 0 -1.722846 2.171807 -0.610200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074801 0.000000 3 H 1.073007 1.825133 0.000000 4 C 1.316302 2.093265 2.090639 0.000000 5 H 2.073629 3.043631 2.415301 1.077557 0.000000 6 C 2.509699 2.769968 3.489041 1.511125 2.198668 7 H 2.641882 2.458532 3.711809 2.139445 3.072242 8 H 3.134666 3.405277 4.046864 2.132819 2.593889 9 C 3.655830 4.006198 4.520481 2.540769 2.789317 10 H 4.030563 4.608039 4.736046 2.772094 2.589421 11 C 3.825474 4.084592 4.583661 3.048335 3.350742 12 H 3.966625 3.941889 4.792751 3.464848 4.023282 13 C 4.415838 4.848482 4.936088 3.694901 3.688918 14 H 4.720305 5.343059 5.123357 3.853438 3.541717 15 H 4.964310 5.299065 5.393780 4.468017 4.524940 16 H 4.532891 4.726526 5.470711 3.461717 3.779015 6 7 8 9 10 6 C 0.000000 7 H 1.084072 0.000000 8 H 1.086733 1.749966 0.000000 9 C 1.552017 2.166995 2.160837 0.000000 10 H 2.168080 3.055856 2.492906 1.084378 0.000000 11 C 2.531319 2.762337 3.454705 1.507875 2.136897 12 H 2.845184 2.645451 3.815593 2.195026 3.071523 13 C 3.583512 3.968125 4.479297 2.505560 2.632169 14 H 3.888265 4.510580 4.634992 2.765184 2.443783 15 H 4.458493 4.680645 5.423839 3.485971 3.703124 16 H 2.160111 2.489743 2.442286 1.086161 1.751500 11 12 13 14 15 11 C 0.000000 12 H 1.076536 0.000000 13 C 1.316342 2.074018 0.000000 14 H 2.092759 3.043053 1.074366 0.000000 15 H 2.091617 2.417982 1.073301 1.824496 0.000000 16 H 2.132963 2.535179 3.191563 3.502420 4.094781 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.245133 -0.933427 -0.201869 2 1 0 2.478183 -0.771644 -1.238551 3 1 0 2.724064 -1.770012 0.269400 4 6 0 1.423651 -0.143843 0.457204 5 1 0 1.218966 -0.334908 1.497746 6 6 0 0.738967 1.072476 -0.121826 7 1 0 0.899977 1.112920 -1.193111 8 1 0 1.177332 1.969410 0.307516 9 6 0 -0.785714 1.077084 0.168149 10 1 0 -0.947837 1.059270 1.240191 11 6 0 -1.477672 -0.097155 -0.476866 12 1 0 -1.400817 -0.143114 -1.549671 13 6 0 -2.154013 -1.021863 0.171388 14 1 0 -2.248425 -1.009678 1.241529 15 1 0 -2.634848 -1.834091 -0.339548 16 1 0 -1.208707 2.002213 -0.212585 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7835891 2.1768044 1.7782425 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6739800123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.005929 0.000628 0.004010 Ang= 0.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722989. 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(RHF) = -231.691515526 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001159248 0.000216928 -0.000322762 2 1 -0.000088498 0.000289320 0.000227610 3 1 -0.000375689 0.000361410 0.000175728 4 6 0.001047987 -0.001518536 -0.000699030 5 1 -0.000482017 0.000271043 -0.000417465 6 6 -0.000757127 0.001320791 0.000563602 7 1 -0.000513388 -0.000538763 -0.000511846 8 1 0.000368058 0.000042488 0.000310665 9 6 -0.001416002 -0.001941534 0.001107522 10 1 0.000385134 0.000139661 0.000292544 11 6 0.001610269 0.002116305 -0.000081262 12 1 -0.000597481 -0.000179792 0.000227358 13 6 -0.000660184 -0.000813348 -0.000741913 14 1 0.000401808 0.000316716 -0.000063348 15 1 -0.000125426 -0.000167182 0.000109805 16 1 0.000043306 0.000084491 -0.000177209 ------------------------------------------------------------------- Cartesian Forces: Max 0.002116305 RMS 0.000746976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001339979 RMS 0.000408888 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 10 11 DE= -3.68D-04 DEPred=-4.34D-04 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 4.2287D+00 6.8345D-01 Trust test= 8.49D-01 RLast= 2.28D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.00278 0.00337 0.01397 0.02067 Eigenvalues --- 0.02645 0.02769 0.02924 0.03199 0.04073 Eigenvalues --- 0.04823 0.05323 0.05509 0.09102 0.09488 Eigenvalues --- 0.12459 0.12734 0.14733 0.15922 0.15990 Eigenvalues --- 0.16004 0.16007 0.16079 0.19717 0.21958 Eigenvalues --- 0.22307 0.27089 0.28310 0.28672 0.35571 Eigenvalues --- 0.36937 0.37119 0.37222 0.37226 0.37230 Eigenvalues --- 0.37231 0.37233 0.37367 0.37514 0.38385 Eigenvalues --- 0.54063 0.65306 RFO step: Lambda=-2.39636405D-04 EMin= 1.23690893D-03 Quartic linear search produced a step of -0.10419. Iteration 1 RMS(Cart)= 0.05315949 RMS(Int)= 0.00157872 Iteration 2 RMS(Cart)= 0.00222320 RMS(Int)= 0.00001657 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00001649 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03108 -0.00016 0.00018 -0.00087 -0.00069 2.03039 R2 2.02769 0.00019 0.00003 0.00069 0.00071 2.02840 R3 2.48745 -0.00096 0.00003 -0.00301 -0.00298 2.48447 R4 2.03629 -0.00059 0.00033 -0.00167 -0.00135 2.03494 R5 2.85561 -0.00134 -0.00134 -0.00479 -0.00613 2.84949 R6 2.04860 0.00067 0.00036 0.00212 0.00248 2.05108 R7 2.05363 0.00018 0.00043 0.00110 0.00153 2.05516 R8 2.93289 -0.00040 0.00001 -0.00688 -0.00686 2.92602 R9 2.04918 0.00045 0.00046 0.00084 0.00130 2.05048 R10 2.84947 0.00036 -0.00082 0.00216 0.00133 2.85080 R11 2.05255 0.00018 -0.00002 0.00179 0.00177 2.05432 R12 2.03436 0.00016 0.00044 0.00012 0.00055 2.03491 R13 2.48753 -0.00089 -0.00020 -0.00193 -0.00213 2.48539 R14 2.03026 0.00014 0.00022 0.00019 0.00041 2.03067 R15 2.02824 -0.00001 0.00001 0.00006 0.00007 2.02831 A1 2.03108 -0.00012 -0.00113 0.00011 -0.00100 2.03008 A2 2.12701 -0.00001 0.00068 -0.00127 -0.00058 2.12643 A3 2.12507 0.00013 0.00042 0.00116 0.00160 2.12667 A4 2.08942 0.00004 -0.00015 -0.00171 -0.00187 2.08755 A5 2.18186 -0.00029 0.00160 0.00019 0.00178 2.18363 A6 2.01160 0.00025 -0.00142 0.00173 0.00031 2.01191 A7 1.91919 -0.00028 0.00071 0.00047 0.00118 1.92038 A8 1.90729 -0.00016 0.00033 -0.00014 0.00018 1.90747 A9 1.95618 0.00029 -0.00018 -0.00236 -0.00253 1.95364 A10 1.87519 0.00006 -0.00216 0.00367 0.00151 1.87670 A11 1.90756 0.00039 0.00147 0.00215 0.00362 1.91118 A12 1.89653 -0.00032 -0.00029 -0.00358 -0.00388 1.89266 A13 1.90873 0.00004 0.00157 -0.00139 0.00019 1.90892 A14 1.94828 0.00116 0.00014 0.00177 0.00193 1.95020 A15 1.89612 -0.00056 -0.00054 -0.00253 -0.00307 1.89305 A16 1.91931 -0.00033 0.00151 -0.00059 0.00094 1.92024 A17 1.87791 0.00011 -0.00164 0.00090 -0.00076 1.87716 A18 1.91201 -0.00046 -0.00117 0.00179 0.00062 1.91262 A19 2.01171 0.00021 -0.00106 0.00114 0.00001 2.01172 A20 2.17995 0.00017 0.00125 0.00213 0.00331 2.18326 A21 2.09145 -0.00038 -0.00022 -0.00304 -0.00332 2.08813 A22 2.12670 -0.00003 0.00069 -0.00101 -0.00032 2.12638 A23 2.12628 0.00005 0.00039 0.00056 0.00095 2.12723 A24 2.03017 -0.00001 -0.00108 0.00048 -0.00060 2.02957 D1 -3.13534 -0.00056 -0.00381 0.00360 -0.00020 -3.13555 D2 -0.02156 -0.00003 -0.00079 0.01350 0.01270 -0.00886 D3 -0.00150 0.00017 -0.00012 0.00408 0.00397 0.00247 D4 3.11228 0.00070 0.00290 0.01398 0.01687 3.12915 D5 0.15184 -0.00066 0.00102 -0.08316 -0.08214 0.06969 D6 -1.90244 -0.00048 0.00303 -0.08780 -0.08478 -1.98722 D7 2.27737 -0.00016 0.00329 -0.08169 -0.07841 2.19896 D8 -3.01646 -0.00015 0.00392 -0.07370 -0.06977 -3.08623 D9 1.21245 0.00003 0.00593 -0.07835 -0.07241 1.14004 D10 -0.89093 0.00034 0.00619 -0.07223 -0.06604 -0.95696 D11 1.03153 0.00002 0.00139 -0.05106 -0.04967 0.98186 D12 -1.09635 -0.00036 -0.00174 -0.05054 -0.05227 -1.14862 D13 3.07662 -0.00014 -0.00002 -0.05220 -0.05221 3.02441 D14 -3.11947 0.00013 0.00321 -0.05054 -0.04733 3.11638 D15 1.03583 -0.00025 0.00009 -0.05002 -0.04993 0.98590 D16 -1.07438 -0.00003 0.00181 -0.05168 -0.04987 -1.12425 D17 -1.07807 0.00024 0.00128 -0.04697 -0.04571 -1.12378 D18 3.07723 -0.00014 -0.00185 -0.04645 -0.04830 3.02893 D19 0.96702 0.00008 -0.00013 -0.04812 -0.04825 0.91877 D20 -1.05624 0.00070 -0.00315 0.06119 0.05805 -0.99818 D21 2.09832 0.00024 -0.00760 0.04019 0.03257 2.13090 D22 3.10517 0.00009 -0.00633 0.06218 0.05587 -3.12215 D23 -0.02345 -0.00036 -0.01077 0.04117 0.03038 0.00693 D24 1.04469 0.00043 -0.00451 0.06036 0.05586 1.10055 D25 -2.08393 -0.00002 -0.00896 0.03935 0.03038 -2.05355 D26 -0.01763 0.00067 0.00529 0.02034 0.02561 0.00798 D27 3.13284 0.00044 0.00472 0.01665 0.02135 -3.12899 D28 3.13748 0.00019 0.00065 -0.00159 -0.00093 3.13656 D29 0.00477 -0.00004 0.00007 -0.00528 -0.00519 -0.00042 Item Value Threshold Converged? Maximum Force 0.001340 0.000450 NO RMS Force 0.000409 0.000300 NO Maximum Displacement 0.224333 0.001800 NO RMS Displacement 0.053184 0.001200 NO Predicted change in Energy=-1.339950D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.011606 -0.479587 0.984435 2 1 0 -5.576261 -0.420298 0.072261 3 1 0 -5.523899 -0.886020 1.835623 4 6 0 -3.760964 -0.079989 1.053082 5 1 0 -3.226935 -0.160966 1.984666 6 6 0 -2.967067 0.486465 -0.096948 7 1 0 -3.599524 0.582221 -0.973813 8 1 0 -2.160252 -0.198115 -0.348240 9 6 0 -2.350658 1.864154 0.248756 10 1 0 -1.739289 1.771410 1.140384 11 6 0 -3.412779 2.914884 0.457757 12 1 0 -4.082196 3.063193 -0.372572 13 6 0 -3.571231 3.621957 1.555358 14 1 0 -2.926740 3.499473 2.406449 15 1 0 -4.353673 4.350238 1.652533 16 1 0 -1.697430 2.163533 -0.566995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074436 0.000000 3 H 1.073384 1.824578 0.000000 4 C 1.314723 2.091202 2.090454 0.000000 5 H 2.070515 3.040375 2.413288 1.076843 0.000000 6 C 2.506548 2.767444 3.486536 1.507884 2.195408 7 H 2.637451 2.450879 3.708353 2.138432 3.073068 8 H 3.159979 3.448958 4.068979 2.130713 2.565471 9 C 3.621462 3.956563 4.488994 2.532903 2.807553 10 H 3.974842 4.546079 4.676384 2.742712 2.580694 11 C 3.788940 3.994084 4.560945 3.073257 3.439017 12 H 3.905965 3.816389 4.748781 3.466306 4.084512 13 C 4.384438 4.749690 4.920704 3.740680 3.822741 14 H 4.711869 5.275700 5.128706 3.916641 3.696867 15 H 4.920004 5.172041 5.368553 4.509718 4.661632 16 H 4.514064 4.704271 5.451074 3.451986 3.775401 6 7 8 9 10 6 C 0.000000 7 H 1.085386 0.000000 8 H 1.087543 1.752647 0.000000 9 C 1.548386 2.167417 2.155368 0.000000 10 H 2.165528 3.056874 2.504444 1.085068 0.000000 11 C 2.530529 2.743280 3.450974 1.508581 2.138710 12 H 2.821171 2.598016 3.785577 2.195897 3.073589 13 C 3.595335 3.954428 4.495275 2.507364 2.636804 14 H 3.917504 4.515437 4.674181 2.767991 2.449318 15 H 4.462298 4.654502 5.431547 3.487588 3.707783 16 H 2.155337 2.506793 2.416493 1.087098 1.752328 11 12 13 14 15 11 C 0.000000 12 H 1.076829 0.000000 13 C 1.315213 2.071283 0.000000 14 H 2.091740 3.041114 1.074582 0.000000 15 H 2.091175 2.414795 1.073337 1.824371 0.000000 16 H 2.134729 2.556227 3.184731 3.483863 4.094339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.200160 -0.972720 -0.193890 2 1 0 2.357619 -0.894998 -1.253879 3 1 0 2.688336 -1.790607 0.300982 4 6 0 1.453898 -0.111191 0.461364 5 1 0 1.324903 -0.219933 1.524909 6 6 0 0.748446 1.070272 -0.155235 7 1 0 0.888594 1.066703 -1.231529 8 1 0 1.184501 1.989586 0.228778 9 6 0 -0.765631 1.073609 0.168895 10 1 0 -0.903413 1.051370 1.244950 11 6 0 -1.475736 -0.095650 -0.467029 12 1 0 -1.377796 -0.166099 -1.537078 13 6 0 -2.167838 -1.004963 0.184072 14 1 0 -2.284451 -0.971462 1.251783 15 1 0 -2.644005 -1.823865 -0.320622 16 1 0 -1.194083 2.003163 -0.197359 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7473099 2.1877197 1.7850508 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.8167703046 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.010281 -0.003046 0.004591 Ang= 1.34 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722932. 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(RHF) = -231.691618906 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001033035 -0.000523947 -0.000289091 2 1 -0.000270900 0.000295299 0.000014120 3 1 -0.000017018 0.000169804 -0.000033994 4 6 0.001125003 -0.000974116 0.000198623 5 1 0.000016998 0.000431555 0.000105220 6 6 -0.000277343 -0.000592139 -0.000647730 7 1 0.000266166 -0.000401915 0.000138452 8 1 -0.000356672 0.000089673 0.000176295 9 6 0.000431707 0.000922095 0.000279968 10 1 0.000219661 0.000394122 -0.000170237 11 6 -0.000266322 -0.000534074 -0.000349863 12 1 0.000077095 0.000034200 -0.000134844 13 6 0.000275164 0.000250399 0.000582811 14 1 -0.000095111 -0.000067279 0.000098979 15 1 0.000200794 0.000159165 -0.000179367 16 1 -0.000296187 0.000347158 0.000210658 ------------------------------------------------------------------- Cartesian Forces: Max 0.001125003 RMS 0.000409172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001632953 RMS 0.000346522 Search for a local minimum. Step number 12 out of a maximum of 78 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 10 11 12 DE= -1.03D-04 DEPred=-1.34D-04 R= 7.72D-01 TightC=F SS= 1.41D+00 RLast= 2.66D-01 DXNew= 4.2287D+00 7.9811D-01 Trust test= 7.72D-01 RLast= 2.66D-01 DXMaxT set to 2.51D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00156 0.00207 0.00378 0.01442 0.02083 Eigenvalues --- 0.02616 0.02903 0.02987 0.03189 0.04090 Eigenvalues --- 0.04794 0.05327 0.05463 0.09099 0.09678 Eigenvalues --- 0.12284 0.12731 0.14713 0.15960 0.15987 Eigenvalues --- 0.16007 0.16029 0.16131 0.19434 0.21963 Eigenvalues --- 0.22279 0.27703 0.28530 0.28704 0.36446 Eigenvalues --- 0.36939 0.37114 0.37214 0.37223 0.37230 Eigenvalues --- 0.37233 0.37306 0.37402 0.37649 0.37964 Eigenvalues --- 0.54274 0.67287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.04714807D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.85097 0.14903 Iteration 1 RMS(Cart)= 0.04759457 RMS(Int)= 0.00108718 Iteration 2 RMS(Cart)= 0.00165140 RMS(Int)= 0.00002052 Iteration 3 RMS(Cart)= 0.00000196 RMS(Int)= 0.00002050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 0.00015 0.00010 -0.00021 -0.00011 2.03028 R2 2.02840 -0.00008 -0.00011 0.00024 0.00014 2.02854 R3 2.48447 0.00129 0.00044 0.00081 0.00125 2.48572 R4 2.03494 0.00007 0.00020 -0.00131 -0.00111 2.03383 R5 2.84949 0.00032 0.00091 0.00133 0.00224 2.85173 R6 2.05108 -0.00030 -0.00037 -0.00026 -0.00063 2.05045 R7 2.05516 -0.00036 -0.00023 -0.00129 -0.00152 2.05364 R8 2.92602 0.00163 0.00102 0.00408 0.00510 2.93113 R9 2.05048 -0.00005 -0.00019 -0.00027 -0.00046 2.05002 R10 2.85080 -0.00024 -0.00020 0.00131 0.00111 2.85191 R11 2.05432 -0.00024 -0.00026 0.00021 -0.00006 2.05426 R12 2.03491 0.00006 -0.00008 -0.00038 -0.00046 2.03445 R13 2.48539 0.00056 0.00032 0.00023 0.00055 2.48594 R14 2.03067 0.00003 -0.00006 -0.00005 -0.00011 2.03056 R15 2.02831 -0.00005 -0.00001 -0.00005 -0.00006 2.02825 A1 2.03008 -0.00008 0.00015 0.00029 0.00041 2.03050 A2 2.12643 0.00014 0.00009 -0.00029 -0.00023 2.12619 A3 2.12667 -0.00005 -0.00024 0.00005 -0.00022 2.12645 A4 2.08755 0.00029 0.00028 0.00186 0.00207 2.08963 A5 2.18363 -0.00031 -0.00026 -0.00455 -0.00488 2.17875 A6 2.01191 0.00002 -0.00005 0.00298 0.00287 2.01478 A7 1.92038 -0.00031 -0.00018 -0.00373 -0.00391 1.91647 A8 1.90747 -0.00023 -0.00003 -0.00236 -0.00239 1.90508 A9 1.95364 0.00055 0.00038 0.00351 0.00389 1.95753 A10 1.87670 -0.00004 -0.00022 0.00264 0.00241 1.87911 A11 1.91118 0.00004 -0.00054 0.00096 0.00042 1.91160 A12 1.89266 -0.00003 0.00058 -0.00100 -0.00042 1.89224 A13 1.90892 0.00017 -0.00003 0.00241 0.00238 1.91130 A14 1.95020 0.00064 -0.00029 0.00604 0.00575 1.95595 A15 1.89305 0.00001 0.00046 -0.00147 -0.00100 1.89205 A16 1.92024 -0.00036 -0.00014 -0.00377 -0.00392 1.91632 A17 1.87716 -0.00003 0.00011 0.00001 0.00011 1.87727 A18 1.91262 -0.00045 -0.00009 -0.00340 -0.00350 1.90913 A19 2.01172 0.00009 0.00000 0.00242 0.00235 2.01408 A20 2.18326 -0.00035 -0.00049 -0.00244 -0.00299 2.18027 A21 2.08813 0.00026 0.00050 0.00023 0.00066 2.08879 A22 2.12638 0.00012 0.00005 -0.00060 -0.00056 2.12582 A23 2.12723 -0.00013 -0.00014 -0.00062 -0.00077 2.12646 A24 2.02957 0.00001 0.00009 0.00125 0.00133 2.03090 D1 -3.13555 -0.00047 0.00003 -0.01783 -0.01780 3.12984 D2 -0.00886 -0.00015 -0.00189 0.00689 0.00500 -0.00386 D3 0.00247 -0.00003 -0.00059 -0.00347 -0.00406 -0.00159 D4 3.12915 0.00029 -0.00251 0.02126 0.01875 -3.13528 D5 0.06969 -0.00042 0.01224 -0.06759 -0.05534 0.01435 D6 -1.98722 -0.00005 0.01263 -0.06720 -0.05457 -2.04179 D7 2.19896 -0.00021 0.01169 -0.06660 -0.05492 2.14404 D8 -3.08623 -0.00011 0.01040 -0.04382 -0.03341 -3.11965 D9 1.14004 0.00026 0.01079 -0.04343 -0.03264 1.10740 D10 -0.95696 0.00010 0.00984 -0.04283 -0.03299 -0.98995 D11 0.98186 0.00011 0.00740 0.04264 0.05005 1.03190 D12 -1.14862 0.00002 0.00779 0.04174 0.04952 -1.09910 D13 3.02441 0.00017 0.00778 0.04316 0.05094 3.07534 D14 3.11638 0.00011 0.00705 0.04093 0.04798 -3.11882 D15 0.98590 0.00003 0.00744 0.04002 0.04746 1.03336 D16 -1.12425 0.00018 0.00743 0.04144 0.04887 -1.07538 D17 -1.12378 0.00007 0.00681 0.04405 0.05087 -1.07290 D18 3.02893 -0.00002 0.00720 0.04315 0.05035 3.07928 D19 0.91877 0.00013 0.00719 0.04457 0.05176 0.97053 D20 -0.99818 -0.00002 -0.00865 0.04801 0.03935 -0.95884 D21 2.13090 0.00023 -0.00485 0.06772 0.06287 2.19377 D22 -3.12215 -0.00042 -0.00833 0.04349 0.03517 -3.08697 D23 0.00693 -0.00017 -0.00453 0.06321 0.05870 0.06563 D24 1.10055 0.00010 -0.00832 0.04778 0.03945 1.14000 D25 -2.05355 0.00036 -0.00453 0.06750 0.06297 -1.99058 D26 0.00798 -0.00025 -0.00382 -0.01132 -0.01513 -0.00714 D27 -3.12899 -0.00039 -0.00318 -0.02099 -0.02416 3.13003 D28 3.13656 0.00001 0.00014 0.00921 0.00934 -3.13729 D29 -0.00042 -0.00013 0.00077 -0.00046 0.00031 -0.00011 Item Value Threshold Converged? Maximum Force 0.001633 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.145416 0.001800 NO RMS Displacement 0.047498 0.001200 NO Predicted change in Energy=-6.898282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.018579 -0.468519 0.959942 2 1 0 -5.570864 -0.384617 0.042210 3 1 0 -5.553430 -0.861986 1.803404 4 6 0 -3.759284 -0.098814 1.047870 5 1 0 -3.241358 -0.187580 1.987124 6 6 0 -2.946182 0.468931 -0.089594 7 1 0 -3.560155 0.538483 -0.981522 8 1 0 -2.121270 -0.203753 -0.308714 9 6 0 -2.362847 1.865817 0.248485 10 1 0 -1.730556 1.791475 1.126849 11 6 0 -3.445481 2.890688 0.483281 12 1 0 -4.159147 2.999717 -0.315362 13 6 0 -3.554744 3.637279 1.560879 14 1 0 -2.859493 3.559556 2.376470 15 1 0 -4.340585 4.359875 1.671736 16 1 0 -1.736529 2.186001 -0.580324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074379 0.000000 3 H 1.073457 1.824825 0.000000 4 C 1.315385 2.091615 2.090986 0.000000 5 H 2.071845 3.041070 2.415419 1.076255 0.000000 6 C 2.505028 2.763127 3.486047 1.509070 2.197929 7 H 2.628752 2.437846 3.700037 2.136406 3.072728 8 H 3.173955 3.472111 4.083385 2.129418 2.554551 9 C 3.606690 3.924077 4.476439 2.539454 2.830386 10 H 3.993310 4.545303 4.702440 2.774017 2.634246 11 C 3.739801 3.929302 4.502081 3.058488 3.432046 12 H 3.793901 3.684361 4.620167 3.408692 4.037652 13 C 4.400171 4.748340 4.929193 3.776692 3.861274 14 H 4.784725 5.325110 5.209197 3.994806 3.786613 15 H 4.927445 5.165186 5.362477 4.539497 4.689042 16 H 4.493412 4.658084 5.435174 3.458747 3.806598 6 7 8 9 10 6 C 0.000000 7 H 1.085051 0.000000 8 H 1.086737 1.753276 0.000000 9 C 1.551086 2.169857 2.156838 0.000000 10 H 2.169471 3.059845 2.488862 1.084823 0.000000 11 C 2.538186 2.773385 3.457796 1.509167 2.136216 12 H 2.815516 2.619204 3.796736 2.197805 3.072113 13 C 3.623925 4.008287 4.505968 2.506206 2.631166 14 H 3.954864 4.570987 4.681632 2.764729 2.441754 15 H 4.492893 4.717190 5.447407 3.486749 3.702139 16 H 2.156944 2.490158 2.435718 1.087068 1.752178 11 12 13 14 15 11 C 0.000000 12 H 1.076585 0.000000 13 C 1.315505 2.071730 0.000000 14 H 2.091634 3.041131 1.074525 0.000000 15 H 2.090969 2.414852 1.073304 1.825046 0.000000 16 H 2.132687 2.569321 3.161781 3.448236 4.071684 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.180150 -0.992479 -0.187099 2 1 0 2.319421 -0.927275 -1.250415 3 1 0 2.650340 -1.822699 0.304800 4 6 0 1.463410 -0.109571 0.473957 5 1 0 1.337059 -0.213508 1.537704 6 6 0 0.767778 1.076070 -0.148652 7 1 0 0.936498 1.080141 -1.220498 8 1 0 1.192308 1.991190 0.255485 9 6 0 -0.756934 1.075672 0.136171 10 1 0 -0.925336 1.094888 1.207672 11 6 0 -1.446325 -0.123116 -0.468174 12 1 0 -1.293491 -0.259487 -1.525094 13 6 0 -2.203332 -0.970184 0.195128 14 1 0 -2.382052 -0.864297 1.249382 15 1 0 -2.679261 -1.802240 -0.287733 16 1 0 -1.183970 1.984928 -0.279293 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7581829 2.1836606 1.7825068 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7276602868 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.008406 0.002578 0.004682 Ang= 1.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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(RHF) = -231.691642037 A.U. after 11 cycles NFock= 11 Conv=0.21D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435693 0.000183096 0.000416550 2 1 -0.000106188 -0.000247705 -0.000144069 3 1 0.000090147 -0.000220386 -0.000209568 4 6 0.000109600 0.001128292 -0.000305667 5 1 0.000342383 -0.000190489 0.000224849 6 6 -0.000289008 -0.000382715 0.000386734 7 1 0.000349700 -0.000083422 -0.000112743 8 1 0.000086948 0.000130442 -0.000551996 9 6 -0.000773775 -0.000351756 0.000736249 10 1 0.000311830 -0.000016205 -0.000099599 11 6 0.000689620 0.000319039 -0.000762578 12 1 -0.000244100 -0.000303948 -0.000035939 13 6 0.000270627 0.000279946 -0.000071777 14 1 -0.000226034 -0.000110280 0.000274428 15 1 -0.000061618 -0.000145496 0.000137191 16 1 -0.000114440 0.000011587 0.000117936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001128292 RMS 0.000355743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000740687 RMS 0.000221644 Search for a local minimum. Step number 13 out of a maximum of 78 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 10 11 12 13 DE= -2.31D-05 DEPred=-6.90D-05 R= 3.35D-01 Trust test= 3.35D-01 RLast= 2.28D-01 DXMaxT set to 2.51D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00168 0.00216 0.00376 0.01564 0.02094 Eigenvalues --- 0.02662 0.02934 0.03136 0.03424 0.04077 Eigenvalues --- 0.04660 0.05314 0.05609 0.09188 0.09737 Eigenvalues --- 0.12330 0.12795 0.14606 0.15963 0.15981 Eigenvalues --- 0.16007 0.16045 0.16110 0.19374 0.21959 Eigenvalues --- 0.22465 0.27678 0.28547 0.28590 0.36629 Eigenvalues --- 0.36922 0.37119 0.37216 0.37227 0.37231 Eigenvalues --- 0.37234 0.37312 0.37386 0.37654 0.38422 Eigenvalues --- 0.54215 0.67483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-9.97697778D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.59161 0.36100 0.04738 Iteration 1 RMS(Cart)= 0.01859844 RMS(Int)= 0.00019204 Iteration 2 RMS(Cart)= 0.00027471 RMS(Int)= 0.00000541 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000541 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03028 0.00016 0.00008 0.00031 0.00039 2.03067 R2 2.02854 -0.00013 -0.00009 -0.00020 -0.00029 2.02825 R3 2.48572 0.00051 -0.00037 0.00085 0.00048 2.48620 R4 2.03383 0.00038 0.00052 0.00045 0.00096 2.03479 R5 2.85173 -0.00026 -0.00063 -0.00051 -0.00114 2.85059 R6 2.05045 -0.00011 0.00014 -0.00025 -0.00011 2.05034 R7 2.05364 0.00010 0.00055 -0.00012 0.00043 2.05406 R8 2.93113 -0.00028 -0.00176 0.00096 -0.00080 2.93033 R9 2.05002 0.00010 0.00013 0.00018 0.00031 2.05033 R10 2.85191 -0.00035 -0.00052 -0.00076 -0.00128 2.85064 R11 2.05426 -0.00015 -0.00006 -0.00025 -0.00031 2.05395 R12 2.03445 0.00016 0.00016 0.00028 0.00044 2.03489 R13 2.48594 0.00029 -0.00012 0.00031 0.00018 2.48613 R14 2.03056 0.00007 0.00002 0.00015 0.00018 2.03074 R15 2.02825 -0.00004 0.00002 -0.00009 -0.00007 2.02818 A1 2.03050 -0.00012 -0.00012 -0.00060 -0.00072 2.02977 A2 2.12619 0.00011 0.00012 0.00067 0.00079 2.12699 A3 2.12645 0.00002 0.00001 -0.00004 -0.00003 2.12643 A4 2.08963 -0.00006 -0.00076 0.00054 -0.00020 2.08943 A5 2.17875 0.00036 0.00191 0.00015 0.00208 2.18084 A6 2.01478 -0.00030 -0.00119 -0.00070 -0.00186 2.01292 A7 1.91647 0.00038 0.00154 0.00124 0.00278 1.91924 A8 1.90508 0.00045 0.00097 0.00105 0.00202 1.90710 A9 1.95753 -0.00074 -0.00147 -0.00042 -0.00188 1.95565 A10 1.87911 -0.00031 -0.00106 -0.00213 -0.00319 1.87592 A11 1.91160 0.00020 -0.00034 0.00091 0.00057 1.91217 A12 1.89224 0.00003 0.00036 -0.00076 -0.00040 1.89183 A13 1.91130 -0.00002 -0.00098 0.00211 0.00112 1.91243 A14 1.95595 0.00005 -0.00244 0.00181 -0.00063 1.95532 A15 1.89205 0.00002 0.00055 -0.00122 -0.00067 1.89138 A16 1.91632 0.00021 0.00156 0.00162 0.00319 1.91951 A17 1.87727 -0.00008 -0.00001 -0.00142 -0.00143 1.87584 A18 1.90913 -0.00019 0.00140 -0.00309 -0.00169 1.90744 A19 2.01408 -0.00014 -0.00096 -0.00020 -0.00115 2.01293 A20 2.18027 0.00005 0.00107 -0.00035 0.00072 2.18099 A21 2.08879 0.00010 -0.00011 0.00058 0.00048 2.08927 A22 2.12582 0.00019 0.00024 0.00081 0.00105 2.12687 A23 2.12646 -0.00003 0.00027 -0.00033 -0.00007 2.12639 A24 2.03090 -0.00016 -0.00051 -0.00046 -0.00098 2.02991 D1 3.12984 0.00032 0.00728 0.00006 0.00734 3.13718 D2 -0.00386 0.00009 -0.00264 0.00094 -0.00170 -0.00556 D3 -0.00159 -0.00013 0.00147 -0.00346 -0.00199 -0.00358 D4 -3.13528 -0.00036 -0.00846 -0.00258 -0.01103 3.13687 D5 0.01435 0.00018 0.02649 -0.00797 0.01852 0.03287 D6 -2.04179 0.00007 0.02630 -0.00673 0.01957 -2.02222 D7 2.14404 0.00020 0.02614 -0.00622 0.01992 2.16396 D8 -3.11965 -0.00004 0.01695 -0.00713 0.00982 -3.10983 D9 1.10740 -0.00015 0.01676 -0.00589 0.01087 1.11827 D10 -0.98995 -0.00002 0.01660 -0.00538 0.01122 -0.97873 D11 1.03190 0.00008 -0.01808 0.00290 -0.01519 1.01672 D12 -1.09910 -0.00021 -0.01775 -0.00186 -0.01961 -1.11871 D13 3.07534 -0.00001 -0.01833 0.00167 -0.01665 3.05869 D14 -3.11882 0.00020 -0.01735 0.00484 -0.01252 -3.13134 D15 1.03336 -0.00009 -0.01702 0.00007 -0.01694 1.01642 D16 -1.07538 0.00011 -0.01760 0.00361 -0.01399 -1.08937 D17 -1.07290 -0.00004 -0.01861 0.00235 -0.01626 -1.08916 D18 3.07928 -0.00033 -0.01827 -0.00241 -0.02068 3.05860 D19 0.97053 -0.00014 -0.01885 0.00113 -0.01772 0.95281 D20 -0.95884 0.00016 -0.01882 0.00539 -0.01343 -0.97226 D21 2.19377 -0.00009 -0.02722 0.00217 -0.02505 2.16872 D22 -3.08697 0.00000 -0.01701 0.00034 -0.01668 -3.10365 D23 0.06563 -0.00024 -0.02541 -0.00288 -0.02829 0.03734 D24 1.14000 0.00008 -0.01876 0.00294 -0.01581 1.12419 D25 -1.99058 -0.00016 -0.02716 -0.00028 -0.02743 -2.01801 D26 -0.00714 -0.00015 0.00496 -0.00427 0.00069 -0.00645 D27 3.13003 0.00029 0.00886 0.00081 0.00967 3.13970 D28 -3.13729 -0.00041 -0.00377 -0.00762 -0.01139 3.13451 D29 -0.00011 0.00004 0.00012 -0.00253 -0.00241 -0.00252 Item Value Threshold Converged? Maximum Force 0.000741 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.056360 0.001800 NO RMS Displacement 0.018638 0.001200 NO Predicted change in Energy=-2.486777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.017092 -0.472259 0.969863 2 1 0 -5.574912 -0.398103 0.054401 3 1 0 -5.542301 -0.873451 1.815548 4 6 0 -3.760287 -0.091619 1.050214 5 1 0 -3.235376 -0.177578 1.986431 6 6 0 -2.954184 0.474913 -0.092029 7 1 0 -3.573335 0.552739 -0.979611 8 1 0 -2.135365 -0.201482 -0.323362 9 6 0 -2.358692 1.865445 0.249095 10 1 0 -1.731176 1.785815 1.130615 11 6 0 -3.432208 2.901408 0.472466 12 1 0 -4.129322 3.024860 -0.338909 13 6 0 -3.560055 3.632436 1.558772 14 1 0 -2.888138 3.533296 2.391543 15 1 0 -4.343884 4.358026 1.663824 16 1 0 -1.724176 2.178108 -0.576128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073305 1.824462 0.000000 4 C 1.315638 2.092473 2.091070 0.000000 5 H 2.072381 3.042171 2.415646 1.076765 0.000000 6 C 2.506061 2.766191 3.486444 1.508469 2.196545 7 H 2.633534 2.445320 3.704559 2.137834 3.073269 8 H 3.170190 3.465811 4.078443 2.130528 2.558464 9 C 3.612681 3.937718 4.482265 2.536998 2.821499 10 H 3.990236 4.549949 4.697393 2.765594 2.617241 11 C 3.760438 3.956353 4.528347 3.065883 3.436712 12 H 3.838081 3.736455 4.672797 3.431951 4.057334 13 C 4.395258 4.750581 4.929325 3.763948 3.847664 14 H 4.753745 5.304421 5.176464 3.962299 3.749037 15 H 4.926098 5.169761 5.369132 4.529508 4.680232 16 H 4.500870 4.675745 5.441526 3.455777 3.794692 6 7 8 9 10 6 C 0.000000 7 H 1.084991 0.000000 8 H 1.086964 1.751362 0.000000 9 C 1.550663 2.169856 2.156333 0.000000 10 H 2.170040 3.060569 2.495350 1.084986 0.000000 11 C 2.536738 2.764904 3.455875 1.508492 2.138040 12 H 2.818533 2.613619 3.792808 2.196616 3.073408 13 C 3.614163 3.991002 4.502344 2.506149 2.634032 14 H 3.940330 4.551692 4.678242 2.766247 2.445852 15 H 4.482505 4.696989 5.442019 3.486459 3.704972 16 H 2.155955 2.494797 2.428048 1.086904 1.751261 11 12 13 14 15 11 C 0.000000 12 H 1.076819 0.000000 13 C 1.315601 2.072295 0.000000 14 H 2.092403 3.042107 1.074620 0.000000 15 H 2.090986 2.415431 1.073268 1.824540 0.000000 16 H 2.130747 2.560857 3.169119 3.463872 4.078270 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.188090 -0.985628 -0.190336 2 1 0 2.334790 -0.916025 -1.252583 3 1 0 2.667775 -1.809363 0.302965 4 6 0 1.460157 -0.110359 0.469149 5 1 0 1.332817 -0.215671 1.533159 6 6 0 0.761071 1.074072 -0.150433 7 1 0 0.919995 1.078244 -1.223714 8 1 0 1.188849 1.991070 0.246571 9 6 0 -0.760392 1.074157 0.149078 10 1 0 -0.919592 1.080467 1.222302 11 6 0 -1.458783 -0.111692 -0.468628 12 1 0 -1.326089 -0.222286 -1.531501 13 6 0 -2.190575 -0.983410 0.191218 14 1 0 -2.340688 -0.909946 1.252762 15 1 0 -2.667335 -1.809737 -0.300500 16 1 0 -1.187932 1.990405 -0.249744 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7527384 2.1837569 1.7826599 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7233220429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.003389 -0.001014 -0.001781 Ang= -0.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722959. 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(RHF) = -231.691666305 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005849 -0.000185320 0.000021971 2 1 -0.000005309 0.000033925 0.000003594 3 1 -0.000028955 0.000091352 0.000012404 4 6 0.000006480 0.000065175 -0.000125993 5 1 0.000024782 -0.000009267 0.000023572 6 6 -0.000049966 -0.000077310 0.000159510 7 1 0.000058404 0.000001558 0.000011478 8 1 -0.000010097 0.000013729 -0.000049497 9 6 -0.000105761 0.000089929 -0.000060533 10 1 -0.000013799 -0.000004507 -0.000045902 11 6 0.000017084 -0.000167584 0.000030093 12 1 0.000073228 0.000052225 -0.000049865 13 6 -0.000068255 -0.000038009 0.000109343 14 1 0.000019853 0.000058228 -0.000038555 15 1 0.000016623 0.000038144 0.000002527 16 1 0.000059838 0.000037732 -0.000004148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185320 RMS 0.000064906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096056 RMS 0.000035619 Search for a local minimum. Step number 14 out of a maximum of 78 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 10 11 12 13 14 DE= -2.43D-05 DEPred=-2.49D-05 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 8.58D-02 DXNew= 4.2287D+00 2.5744D-01 Trust test= 9.76D-01 RLast= 8.58D-02 DXMaxT set to 2.51D+00 ITU= 1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00198 0.00206 0.00381 0.01573 0.02130 Eigenvalues --- 0.02668 0.02955 0.03152 0.04016 0.04193 Eigenvalues --- 0.04680 0.05312 0.05493 0.09116 0.09736 Eigenvalues --- 0.12354 0.12746 0.14772 0.15962 0.15993 Eigenvalues --- 0.16011 0.16038 0.16104 0.19635 0.21943 Eigenvalues --- 0.22146 0.27687 0.28443 0.28592 0.36554 Eigenvalues --- 0.36940 0.37117 0.37216 0.37228 0.37230 Eigenvalues --- 0.37238 0.37276 0.37385 0.37672 0.38408 Eigenvalues --- 0.54245 0.66591 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-2.88961297D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85754 0.07669 0.04498 0.02079 Iteration 1 RMS(Cart)= 0.00300058 RMS(Int)= 0.00000552 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00000 -0.00003 0.00006 0.00002 2.03069 R2 2.02825 -0.00001 0.00002 -0.00006 -0.00004 2.02821 R3 2.48620 0.00004 -0.00009 0.00014 0.00005 2.48625 R4 2.03479 0.00003 -0.00004 0.00019 0.00015 2.03494 R5 2.85059 -0.00005 0.00014 -0.00035 -0.00021 2.85038 R6 2.05034 -0.00004 0.00001 -0.00011 -0.00011 2.05023 R7 2.05406 -0.00001 0.00001 -0.00001 0.00000 2.05406 R8 2.93033 0.00005 -0.00008 0.00001 -0.00006 2.93026 R9 2.05033 -0.00004 -0.00004 -0.00006 -0.00010 2.05023 R10 2.85064 -0.00007 0.00008 -0.00035 -0.00027 2.85037 R11 2.05395 0.00005 0.00001 0.00008 0.00009 2.05404 R12 2.03489 0.00000 -0.00004 0.00005 0.00001 2.03490 R13 2.48613 0.00010 -0.00002 0.00016 0.00014 2.48627 R14 2.03074 -0.00002 -0.00003 -0.00002 -0.00005 2.03069 R15 2.02818 0.00001 0.00001 0.00002 0.00003 2.02821 A1 2.02977 0.00000 0.00010 -0.00011 -0.00002 2.02975 A2 2.12699 -0.00001 -0.00009 0.00003 -0.00005 2.12693 A3 2.12643 0.00001 -0.00002 0.00008 0.00007 2.12649 A4 2.08943 -0.00003 -0.00007 -0.00005 -0.00011 2.08932 A5 2.18084 0.00007 -0.00001 0.00039 0.00038 2.18121 A6 2.01292 -0.00004 0.00007 -0.00034 -0.00026 2.01265 A7 1.91924 0.00003 -0.00016 0.00059 0.00042 1.91967 A8 1.90710 0.00002 -0.00013 0.00060 0.00046 1.90757 A9 1.95565 -0.00002 0.00007 -0.00044 -0.00037 1.95528 A10 1.87592 -0.00002 0.00026 -0.00068 -0.00041 1.87550 A11 1.91217 -0.00001 -0.00018 -0.00002 -0.00020 1.91197 A12 1.89183 0.00000 0.00017 -0.00007 0.00009 1.89193 A13 1.91243 -0.00004 -0.00032 -0.00012 -0.00044 1.91199 A14 1.95532 0.00003 -0.00033 0.00025 -0.00007 1.95525 A15 1.89138 0.00004 0.00023 0.00031 0.00054 1.89192 A16 1.91951 0.00000 -0.00022 0.00033 0.00012 1.91963 A17 1.87584 -0.00001 0.00021 -0.00050 -0.00028 1.87556 A18 1.90744 -0.00002 0.00046 -0.00032 0.00013 1.90757 A19 2.01293 -0.00005 0.00001 -0.00028 -0.00027 2.01266 A20 2.18099 0.00005 0.00003 0.00020 0.00023 2.18122 A21 2.08927 0.00000 -0.00004 0.00008 0.00004 2.08931 A22 2.12687 0.00001 -0.00011 0.00019 0.00009 2.12696 A23 2.12639 0.00001 0.00004 0.00004 0.00008 2.12647 A24 2.02991 -0.00002 0.00006 -0.00022 -0.00016 2.02976 D1 3.13718 -0.00004 0.00013 -0.00094 -0.00081 3.13637 D2 -0.00556 -0.00002 -0.00035 0.00004 -0.00031 -0.00587 D3 -0.00358 0.00008 0.00047 0.00156 0.00203 -0.00155 D4 3.13687 0.00009 -0.00001 0.00254 0.00253 3.13940 D5 0.03287 0.00000 0.00271 -0.00186 0.00085 0.03372 D6 -2.02222 0.00000 0.00256 -0.00174 0.00083 -2.02139 D7 2.16396 -0.00001 0.00240 -0.00177 0.00064 2.16460 D8 -3.10983 0.00001 0.00225 -0.00092 0.00133 -3.10850 D9 1.11827 0.00001 0.00210 -0.00079 0.00131 1.11958 D10 -0.97873 0.00000 0.00194 -0.00082 0.00112 -0.97761 D11 1.01672 0.00001 -0.00010 -0.00134 -0.00144 1.01528 D12 -1.11871 0.00001 0.00062 -0.00186 -0.00123 -1.11994 D13 3.05869 -0.00001 0.00011 -0.00182 -0.00172 3.05697 D14 -3.13134 0.00002 -0.00039 -0.00090 -0.00129 -3.13263 D15 1.01642 0.00002 0.00033 -0.00142 -0.00109 1.01533 D16 -1.08937 0.00000 -0.00018 -0.00138 -0.00157 -1.09094 D17 -1.08916 -0.00002 -0.00008 -0.00177 -0.00185 -1.09101 D18 3.05860 -0.00001 0.00064 -0.00228 -0.00164 3.05696 D19 0.95281 -0.00003 0.00012 -0.00225 -0.00212 0.95069 D20 -0.97226 -0.00006 -0.00188 -0.00384 -0.00572 -0.97798 D21 2.16872 -0.00002 -0.00124 -0.00339 -0.00463 2.16409 D22 -3.10365 -0.00004 -0.00110 -0.00410 -0.00519 -3.10885 D23 0.03734 0.00001 -0.00046 -0.00365 -0.00411 0.03322 D24 1.12419 -0.00001 -0.00150 -0.00350 -0.00500 1.11919 D25 -2.01801 0.00004 -0.00087 -0.00305 -0.00392 -2.02193 D26 -0.00645 0.00003 0.00036 0.00057 0.00093 -0.00552 D27 3.13970 -0.00005 -0.00023 -0.00086 -0.00109 3.13861 D28 3.13451 0.00008 0.00103 0.00104 0.00206 3.13657 D29 -0.00252 -0.00001 0.00043 -0.00039 0.00004 -0.00248 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.009995 0.001800 NO RMS Displacement 0.003001 0.001200 NO Predicted change in Energy=-7.672373D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.016499 -0.471933 0.971446 2 1 0 -5.575347 -0.397998 0.056579 3 1 0 -5.541477 -0.870688 1.818398 4 6 0 -3.759641 -0.091058 1.050287 5 1 0 -3.233920 -0.176130 1.986223 6 6 0 -2.954449 0.475080 -0.092645 7 1 0 -3.574086 0.553529 -0.979765 8 1 0 -2.136104 -0.201450 -0.325249 9 6 0 -2.358294 1.865306 0.248416 10 1 0 -1.731392 1.785057 1.130253 11 6 0 -3.431271 2.901738 0.471226 12 1 0 -4.124617 3.029078 -0.342778 13 6 0 -3.562327 3.629703 1.559298 14 1 0 -2.893135 3.528007 2.393920 15 1 0 -4.345142 4.356555 1.663323 16 1 0 -1.722803 2.177758 -0.576198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.073282 1.824442 0.000000 4 C 1.315665 2.092476 2.091113 0.000000 5 H 2.072405 3.042208 2.415656 1.076845 0.000000 6 C 2.506227 2.766521 3.486530 1.508357 2.196332 7 H 2.634265 2.446315 3.705231 2.137998 3.073304 8 H 3.170371 3.465950 4.079174 2.130765 2.559052 9 C 3.612688 3.938118 4.481424 2.536559 2.820312 10 H 3.988879 4.549120 4.695026 2.764055 2.614676 11 C 3.760960 3.956924 4.527586 3.065937 3.436195 12 H 3.844440 3.742854 4.678285 3.436436 4.060905 13 C 4.391310 4.746871 4.923178 3.760597 3.843758 14 H 4.746749 5.298202 5.166572 3.956491 3.742056 15 H 4.923790 5.167282 5.364637 4.527680 4.678067 16 H 4.501610 4.677287 5.441450 3.455675 3.793450 6 7 8 9 10 6 C 0.000000 7 H 1.084935 0.000000 8 H 1.086962 1.751049 0.000000 9 C 1.550629 2.169639 2.156371 0.000000 10 H 2.169652 3.060124 2.495694 1.084935 0.000000 11 C 2.536528 2.764029 3.455662 1.508348 2.137962 12 H 2.820419 2.614800 3.793520 2.196309 3.073261 13 C 3.612488 3.988711 4.501484 2.506233 2.634221 14 H 3.937910 4.548952 4.677160 2.766554 2.446299 15 H 4.481439 4.695044 5.441477 3.486524 3.705193 16 H 2.156359 2.495643 2.427843 1.086951 1.751075 11 12 13 14 15 11 C 0.000000 12 H 1.076823 0.000000 13 C 1.315678 2.072393 0.000000 14 H 2.092500 3.042202 1.074595 0.000000 15 H 2.091111 2.415630 1.073282 1.824442 0.000000 16 H 2.130753 2.558894 3.170541 3.466187 4.079126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187476 -0.985483 -0.191050 2 1 0 2.334085 -0.915741 -1.253312 3 1 0 2.665121 -1.810705 0.301694 4 6 0 1.459540 -0.110269 0.468559 5 1 0 1.331703 -0.216204 1.532529 6 6 0 0.760553 1.074470 -0.150274 7 1 0 0.918442 1.079135 -1.223648 8 1 0 1.188671 1.991490 0.246304 9 6 0 -0.760649 1.074492 0.150385 10 1 0 -0.918557 1.078987 1.223757 11 6 0 -1.459657 -0.110147 -0.468594 12 1 0 -1.332108 -0.215759 -1.532607 13 6 0 -2.187184 -0.985740 0.190990 14 1 0 -2.333668 -0.916249 1.253284 15 1 0 -2.665441 -1.810464 -0.301996 16 1 0 -1.188714 1.991565 -0.246100 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7466606 2.1861340 1.7837309 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7396366372 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\mm5713\Desktop\Computational Transition Structures\Cope Rearrangement\Optimising the Reactants and Products\hexadiene_gauche_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000500 -0.000179 -0.000154 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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(RHF) = -231.691666930 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012760 0.000051296 0.000016149 2 1 0.000011229 -0.000009405 -0.000001302 3 1 0.000010127 -0.000026860 -0.000002327 4 6 -0.000008524 -0.000013824 -0.000029025 5 1 -0.000008647 -0.000005183 -0.000015120 6 6 -0.000008284 -0.000075689 0.000007866 7 1 -0.000015568 -0.000016907 0.000001089 8 1 0.000004000 -0.000000132 0.000008691 9 6 -0.000005936 0.000060693 0.000005755 10 1 0.000004915 0.000017036 0.000006066 11 6 0.000018166 0.000000846 0.000050263 12 1 0.000009515 0.000014900 -0.000005425 13 6 0.000021616 0.000020882 -0.000036040 14 1 -0.000002814 -0.000010132 -0.000004902 15 1 -0.000015016 -0.000012092 0.000005752 16 1 -0.000002019 0.000004572 -0.000007489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075689 RMS 0.000021478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100705 RMS 0.000019013 Search for a local minimum. Step number 15 out of a maximum of 78 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 10 11 12 13 14 15 DE= -6.25D-07 DEPred=-7.67D-07 R= 8.15D-01 Trust test= 8.15D-01 RLast= 1.37D-02 DXMaxT set to 2.51D+00 ITU= 0 1 0 1 1 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00194 0.00213 0.00370 0.01572 0.02097 Eigenvalues --- 0.02770 0.02944 0.03141 0.04062 0.04690 Eigenvalues --- 0.04926 0.05297 0.05479 0.09068 0.09799 Eigenvalues --- 0.12615 0.12710 0.14693 0.15960 0.15977 Eigenvalues --- 0.16007 0.16047 0.16111 0.19352 0.21792 Eigenvalues --- 0.22017 0.27686 0.28117 0.28641 0.36121 Eigenvalues --- 0.36977 0.37118 0.37206 0.37218 0.37231 Eigenvalues --- 0.37233 0.37270 0.37400 0.37740 0.39422 Eigenvalues --- 0.54395 0.67259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.87436078D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.89022 0.12141 -0.00377 -0.01109 0.00323 Iteration 1 RMS(Cart)= 0.00040207 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03069 -0.00001 0.00000 -0.00002 -0.00001 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48625 -0.00001 0.00002 -0.00005 -0.00003 2.48622 R4 2.03494 -0.00002 -0.00001 -0.00002 -0.00003 2.03491 R5 2.85038 -0.00002 0.00005 -0.00016 -0.00011 2.85027 R6 2.05023 0.00001 0.00000 0.00001 0.00001 2.05024 R7 2.05406 0.00000 -0.00001 0.00002 0.00000 2.05406 R8 2.93026 0.00010 0.00006 0.00021 0.00027 2.93053 R9 2.05023 0.00001 0.00001 0.00000 0.00001 2.05024 R10 2.85037 -0.00001 0.00002 -0.00008 -0.00006 2.85031 R11 2.05404 0.00001 -0.00002 0.00004 0.00002 2.05406 R12 2.03490 0.00000 0.00000 0.00000 0.00000 2.03490 R13 2.48627 -0.00003 0.00000 -0.00004 -0.00004 2.48623 R14 2.03069 0.00000 0.00001 -0.00002 -0.00002 2.03068 R15 2.02821 0.00000 0.00000 0.00002 0.00001 2.02822 A1 2.02975 0.00001 0.00000 0.00004 0.00004 2.02980 A2 2.12693 -0.00001 0.00002 -0.00005 -0.00003 2.12690 A3 2.12649 0.00000 -0.00001 0.00001 -0.00001 2.12649 A4 2.08932 -0.00001 0.00003 -0.00004 -0.00001 2.08931 A5 2.18121 0.00001 -0.00006 0.00013 0.00007 2.18129 A6 2.01265 0.00000 0.00003 -0.00009 -0.00006 2.01259 A7 1.91967 -0.00003 -0.00005 -0.00007 -0.00012 1.91955 A8 1.90757 -0.00001 -0.00005 0.00004 -0.00001 1.90756 A9 1.95528 0.00005 0.00006 0.00000 0.00006 1.95534 A10 1.87550 0.00001 0.00002 0.00001 0.00003 1.87554 A11 1.91197 0.00000 0.00002 0.00006 0.00008 1.91205 A12 1.89193 -0.00002 -0.00001 -0.00004 -0.00005 1.89188 A13 1.91199 0.00000 0.00008 0.00000 0.00007 1.91206 A14 1.95525 0.00006 0.00004 0.00014 0.00018 1.95543 A15 1.89192 -0.00002 -0.00006 0.00000 -0.00006 1.89186 A16 1.91963 -0.00003 -0.00001 -0.00007 -0.00008 1.91955 A17 1.87556 0.00001 0.00002 -0.00003 -0.00001 1.87555 A18 1.90757 -0.00002 -0.00006 -0.00005 -0.00011 1.90746 A19 2.01266 0.00000 0.00003 -0.00005 -0.00001 2.01264 A20 2.18122 0.00001 -0.00005 0.00009 0.00004 2.18126 A21 2.08931 -0.00001 0.00002 -0.00004 -0.00003 2.08928 A22 2.12696 -0.00001 0.00000 -0.00005 -0.00005 2.12691 A23 2.12647 0.00000 -0.00002 0.00003 0.00001 2.12648 A24 2.02976 0.00001 0.00002 0.00001 0.00003 2.02979 D1 3.13637 0.00001 0.00003 0.00024 0.00028 3.13665 D2 -0.00587 0.00001 0.00001 0.00012 0.00013 -0.00574 D3 -0.00155 -0.00002 -0.00029 -0.00017 -0.00046 -0.00201 D4 3.13940 -0.00003 -0.00031 -0.00029 -0.00061 3.13879 D5 0.03372 -0.00001 -0.00005 -0.00084 -0.00088 0.03283 D6 -2.02139 0.00001 -0.00002 -0.00083 -0.00085 -2.02224 D7 2.16460 0.00000 -0.00002 -0.00081 -0.00082 2.16378 D8 -3.10850 -0.00002 -0.00007 -0.00096 -0.00103 -3.10952 D9 1.11958 0.00000 -0.00004 -0.00095 -0.00099 1.11859 D10 -0.97761 0.00000 -0.00004 -0.00093 -0.00097 -0.97858 D11 1.01528 0.00000 0.00054 -0.00006 0.00048 1.01575 D12 -1.11994 0.00000 0.00047 -0.00006 0.00040 -1.11954 D13 3.05697 0.00000 0.00056 -0.00009 0.00047 3.05744 D14 -3.13263 0.00000 0.00053 -0.00010 0.00042 -3.13221 D15 1.01533 0.00000 0.00046 -0.00011 0.00035 1.01568 D16 -1.09094 0.00000 0.00055 -0.00014 0.00042 -1.09052 D17 -1.09101 0.00000 0.00056 -0.00008 0.00048 -1.09053 D18 3.05696 0.00000 0.00049 -0.00009 0.00041 3.05736 D19 0.95069 0.00000 0.00059 -0.00012 0.00047 0.95116 D20 -0.97798 0.00000 0.00059 -0.00113 -0.00054 -0.97852 D21 2.16409 0.00001 0.00061 -0.00083 -0.00022 2.16387 D22 -3.10885 -0.00002 0.00047 -0.00118 -0.00070 -3.10955 D23 0.03322 -0.00001 0.00049 -0.00087 -0.00038 0.03284 D24 1.11919 0.00000 0.00049 -0.00107 -0.00058 1.11861 D25 -2.02193 0.00001 0.00051 -0.00076 -0.00026 -2.02218 D26 -0.00552 -0.00001 -0.00030 0.00020 -0.00010 -0.00561 D27 3.13861 0.00001 -0.00003 0.00034 0.00031 3.13893 D28 3.13657 0.00000 -0.00028 0.00052 0.00024 3.13681 D29 -0.00248 0.00002 -0.00001 0.00066 0.00065 -0.00183 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001531 0.001800 YES RMS Displacement 0.000402 0.001200 YES Predicted change in Energy=-7.198562D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0849 -DE/DX = 0.0 ! ! R7 R(6,8) 1.087 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5506 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5083 -DE/DX = 0.0 ! ! R11 R(9,16) 1.087 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0768 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3157 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0746 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2963 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8642 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8391 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7091 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9743 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3166 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9888 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.2955 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.0291 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4585 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.5479 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.3994 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5489 -DE/DX = 0.0 ! ! A14 A(6,9,11) 112.0275 -DE/DX = 0.0001 ! ! A15 A(6,9,16) 108.399 -DE/DX = 0.0 ! ! A16 A(10,9,11) 109.9865 -DE/DX = 0.0 ! ! A17 A(10,9,16) 107.4615 -DE/DX = 0.0 ! ! A18 A(11,9,16) 109.2958 -DE/DX = 0.0 ! ! A19 A(9,11,12) 115.3168 -DE/DX = 0.0 ! ! A20 A(9,11,13) 124.9745 -DE/DX = 0.0 ! ! A21 A(12,11,13) 119.7087 -DE/DX = 0.0 ! ! A22 A(11,13,14) 121.8656 -DE/DX = 0.0 ! ! A23 A(11,13,15) 121.8378 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.2964 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7009 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3362 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0886 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8743 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 1.9318 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -115.8171 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 124.0226 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -178.1038 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 64.1473 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.013 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1711 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -64.1679 -DE/DX = 0.0 ! ! D13 D(4,6,9,16) 175.1516 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -179.4866 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 58.1743 -DE/DX = 0.0 ! ! D16 D(7,6,9,16) -62.5061 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -62.5101 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 175.1508 -DE/DX = 0.0 ! ! D19 D(8,6,9,16) 54.4704 -DE/DX = 0.0 ! ! D20 D(6,9,11,12) -56.0343 -DE/DX = 0.0 ! ! D21 D(6,9,11,13) 123.9931 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) -178.1237 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 1.9036 -DE/DX = 0.0 ! ! D24 D(16,9,11,12) 64.1248 -DE/DX = 0.0 ! ! D25 D(16,9,11,13) -115.8478 -DE/DX = 0.0 ! ! D26 D(9,11,13,14) -0.3162 -DE/DX = 0.0 ! ! D27 D(9,11,13,15) 179.8294 -DE/DX = 0.0 ! ! D28 D(12,11,13,14) 179.7123 -DE/DX = 0.0 ! ! D29 D(12,11,13,15) -0.1421 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.016499 -0.471933 0.971446 2 1 0 -5.575347 -0.397998 0.056579 3 1 0 -5.541477 -0.870688 1.818398 4 6 0 -3.759641 -0.091058 1.050287 5 1 0 -3.233920 -0.176130 1.986223 6 6 0 -2.954449 0.475080 -0.092645 7 1 0 -3.574086 0.553529 -0.979765 8 1 0 -2.136104 -0.201450 -0.325249 9 6 0 -2.358294 1.865306 0.248416 10 1 0 -1.731392 1.785057 1.130253 11 6 0 -3.431271 2.901738 0.471226 12 1 0 -4.124617 3.029078 -0.342778 13 6 0 -3.562327 3.629703 1.559298 14 1 0 -2.893135 3.528007 2.393920 15 1 0 -4.345142 4.356555 1.663323 16 1 0 -1.722803 2.177758 -0.576198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074597 0.000000 3 H 1.073282 1.824442 0.000000 4 C 1.315665 2.092476 2.091113 0.000000 5 H 2.072405 3.042208 2.415656 1.076845 0.000000 6 C 2.506227 2.766521 3.486530 1.508357 2.196332 7 H 2.634265 2.446315 3.705231 2.137998 3.073304 8 H 3.170371 3.465950 4.079174 2.130765 2.559052 9 C 3.612688 3.938118 4.481424 2.536559 2.820312 10 H 3.988879 4.549120 4.695026 2.764055 2.614676 11 C 3.760960 3.956924 4.527586 3.065937 3.436195 12 H 3.844440 3.742854 4.678285 3.436436 4.060905 13 C 4.391310 4.746871 4.923178 3.760597 3.843758 14 H 4.746749 5.298202 5.166572 3.956491 3.742056 15 H 4.923790 5.167282 5.364637 4.527680 4.678067 16 H 4.501610 4.677287 5.441450 3.455675 3.793450 6 7 8 9 10 6 C 0.000000 7 H 1.084935 0.000000 8 H 1.086962 1.751049 0.000000 9 C 1.550629 2.169639 2.156371 0.000000 10 H 2.169652 3.060124 2.495694 1.084935 0.000000 11 C 2.536528 2.764029 3.455662 1.508348 2.137962 12 H 2.820419 2.614800 3.793520 2.196309 3.073261 13 C 3.612488 3.988711 4.501484 2.506233 2.634221 14 H 3.937910 4.548952 4.677160 2.766554 2.446299 15 H 4.481439 4.695044 5.441477 3.486524 3.705193 16 H 2.156359 2.495643 2.427843 1.086951 1.751075 11 12 13 14 15 11 C 0.000000 12 H 1.076823 0.000000 13 C 1.315678 2.072393 0.000000 14 H 2.092500 3.042202 1.074595 0.000000 15 H 2.091111 2.415630 1.073282 1.824442 0.000000 16 H 2.130753 2.558894 3.170541 3.466187 4.079126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187476 -0.985483 -0.191050 2 1 0 2.334085 -0.915741 -1.253312 3 1 0 2.665121 -1.810705 0.301694 4 6 0 1.459540 -0.110269 0.468559 5 1 0 1.331703 -0.216204 1.532529 6 6 0 0.760553 1.074470 -0.150274 7 1 0 0.918442 1.079135 -1.223648 8 1 0 1.188671 1.991490 0.246304 9 6 0 -0.760649 1.074492 0.150385 10 1 0 -0.918557 1.078987 1.223757 11 6 0 -1.459657 -0.110147 -0.468594 12 1 0 -1.332108 -0.215759 -1.532607 13 6 0 -2.187184 -0.985740 0.190990 14 1 0 -2.333668 -0.916249 1.253284 15 1 0 -2.665441 -1.810464 -0.301996 16 1 0 -1.188714 1.991565 -0.246100 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7466606 2.1861340 1.7837309 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16998 -11.16969 -11.16878 -11.16860 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09910 -1.04817 -0.97734 -0.86483 Alpha occ. eigenvalues -- -0.75869 -0.75500 -0.64662 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59906 -0.55349 -0.52386 -0.49996 -0.47377 Alpha occ. eigenvalues -- -0.46620 -0.36008 -0.35785 Alpha virt. eigenvalues -- 0.18998 0.19683 0.28442 0.28762 0.30653 Alpha virt. eigenvalues -- 0.32441 0.33117 0.35705 0.36487 0.37663 Alpha virt. eigenvalues -- 0.38331 0.38907 0.44026 0.50063 0.52799 Alpha virt. eigenvalues -- 0.59277 0.61877 0.84683 0.90494 0.93246 Alpha virt. eigenvalues -- 0.94754 0.94785 1.01703 1.02379 1.05181 Alpha virt. eigenvalues -- 1.08796 1.09203 1.12183 1.12276 1.15003 Alpha virt. eigenvalues -- 1.19759 1.23016 1.27922 1.30676 1.34604 Alpha virt. eigenvalues -- 1.35059 1.37257 1.40327 1.40432 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48679 1.62139 1.62815 1.65862 Alpha virt. eigenvalues -- 1.72976 1.76948 1.97848 2.18689 2.25554 Alpha virt. eigenvalues -- 2.49063 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187655 0.399978 0.396371 0.549034 -0.040194 -0.078337 2 H 0.399978 0.472007 -0.021821 -0.055064 0.002327 -0.001965 3 H 0.396371 -0.021821 0.467190 -0.051144 -0.002165 0.002631 4 C 0.549034 -0.055064 -0.051144 5.266724 0.398146 0.267076 5 H -0.040194 0.002327 -0.002165 0.398146 0.461001 -0.041267 6 C -0.078337 -0.001965 0.002631 0.267076 -0.041267 5.458779 7 H 0.001954 0.002356 0.000056 -0.050510 0.002266 0.391220 8 H 0.000526 0.000080 -0.000064 -0.048805 -0.000147 0.387707 9 C 0.000852 0.000001 -0.000071 -0.090359 -0.000412 0.248394 10 H 0.000080 0.000004 0.000001 -0.001263 0.001951 -0.041218 11 C 0.000693 0.000027 0.000006 0.001769 0.000187 -0.090377 12 H 0.000060 0.000028 0.000001 0.000187 0.000019 -0.000410 13 C -0.000065 0.000000 0.000004 0.000694 0.000060 0.000852 14 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 15 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 16 H -0.000049 0.000000 0.000001 0.003925 -0.000024 -0.045025 7 8 9 10 11 12 1 C 0.001954 0.000526 0.000852 0.000080 0.000693 0.000060 2 H 0.002356 0.000080 0.000001 0.000004 0.000027 0.000028 3 H 0.000056 -0.000064 -0.000071 0.000001 0.000006 0.000001 4 C -0.050510 -0.048805 -0.090359 -0.001263 0.001769 0.000187 5 H 0.002266 -0.000147 -0.000412 0.001951 0.000187 0.000019 6 C 0.391220 0.387707 0.248394 -0.041218 -0.090377 -0.000410 7 H 0.501007 -0.023224 -0.041218 0.002911 -0.001263 0.001950 8 H -0.023224 0.503775 -0.045023 -0.001295 0.003925 -0.000024 9 C -0.041218 -0.045023 5.458767 0.391222 0.267071 -0.041268 10 H 0.002911 -0.001295 0.391222 0.501003 -0.050515 0.002267 11 C -0.001263 0.003925 0.267071 -0.050515 5.266756 0.398148 12 H 0.001950 -0.000024 -0.041268 0.002267 0.398148 0.460996 13 C 0.000080 -0.000049 -0.078337 0.001954 0.549031 -0.040195 14 H 0.000004 0.000000 -0.001964 0.002357 -0.055060 0.002327 15 H 0.000001 0.000001 0.002631 0.000056 -0.051146 -0.002165 16 H -0.001295 -0.001410 0.387719 -0.023220 -0.048801 -0.000149 13 14 15 16 1 C -0.000065 0.000000 0.000004 -0.000049 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000004 0.000000 0.000000 0.000001 4 C 0.000694 0.000027 0.000006 0.003925 5 H 0.000060 0.000028 0.000001 -0.000024 6 C 0.000852 0.000001 -0.000071 -0.045025 7 H 0.000080 0.000004 0.000001 -0.001295 8 H -0.000049 0.000000 0.000001 -0.001410 9 C -0.078337 -0.001964 0.002631 0.387719 10 H 0.001954 0.002357 0.000056 -0.023220 11 C 0.549031 -0.055060 -0.051146 -0.048801 12 H -0.040195 0.002327 -0.002165 -0.000149 13 C 5.187650 0.399976 0.396371 0.000527 14 H 0.399976 0.472004 -0.021822 0.000080 15 H 0.396371 -0.021822 0.467195 -0.000064 16 H 0.000527 0.000080 -0.000064 0.503753 Mulliken charges: 1 1 C -0.418564 2 H 0.202041 3 H 0.209005 4 C -0.190443 5 H 0.218222 6 C -0.457990 7 H 0.213704 8 H 0.224027 9 C -0.458005 10 H 0.213705 11 C -0.190450 12 H 0.218227 13 C -0.418555 14 H 0.202042 15 H 0.209002 16 H 0.224032 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007517 4 C 0.027779 6 C -0.020260 9 C -0.020268 11 C 0.027777 13 C -0.007511 Electronic spatial extent (au): = 735.8665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= 0.3803 Z= -0.0001 Tot= 0.3803 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7337 YY= -38.3915 ZZ= -36.3699 XY= -0.0001 XZ= -0.6255 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9020 YY= 0.4402 ZZ= 2.4618 XY= -0.0001 XZ= -0.6255 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0115 YYY= 1.2417 ZZZ= -0.0005 XYY= 0.0010 XXY= -8.2186 XXZ= -0.0046 XZZ= -0.0015 YZZ= -0.8677 YYZ= 0.0005 XYZ= -0.3146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2858 YYYY= -250.2145 ZZZZ= -92.9406 XXXY= 0.0117 XXXZ= -8.5274 YYYX= -0.0077 YYYZ= -0.0017 ZZZX= -3.2660 ZZZY= -0.0022 XXYY= -136.6818 XXZZ= -121.0572 YYZZ= -59.6564 XXYZ= 0.0021 YYXZ= 3.8792 ZZXY= 0.0012 N-N= 2.187396366372D+02 E-N=-9.757302531710D+02 KE= 2.312794040397D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|MM5713|18-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-5.0164993613,-0.4719328143,0.9714461153|H,-5.57534 67307,-0.3979978513,0.0565787899|H,-5.5414766204,-0.8706880991,1.81839 76837|C,-3.7596410878,-0.0910584678,1.0502874616|H,-3.2339202279,-0.17 6130044,1.986223397|C,-2.9544494,0.4750803218,-0.0926453928|H,-3.57408 57549,0.5535293617,-0.9797646198|H,-2.1361043857,-0.2014495652,-0.3252 491165|C,-2.3582939409,1.8653058154,0.2484156472|H,-1.7313917857,1.785 0570726,1.130253257|C,-3.4312707021,2.9017378095,0.4712262969|H,-4.124 6165803,3.0290780507,-0.3427780117|C,-3.5623271087,3.6297026154,1.5592 976037|H,-2.893135202,3.5280074514,2.3939204637|H,-4.3451421911,4.3565 548037,1.6633226457|H,-1.7228029405,2.1777576695,-0.5761976409||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.6916669|RMSD=2.647e-009|RMSF=2.14 8e-005|Dipole=0.1186572,-0.0294258,-0.0862838|Quadrupole=0.7037118,-2. 0669698,1.363258,-0.6406859,0.7386185,-0.0569887|PG=C01 [X(C6H10)]||@ In the race for quality, there is no finish line. -- David T. Kearns Job cpu time: 0 days 0 hours 1 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 13:38:17 2016.