Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6960. 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_anti.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 5.03585 4.80387 -0.8871 H 5.61648 5.25249 -1.66589 H 5.52223 4.40676 -0.02071 C 3.68656 4.7369 -0.9943 H 3.10593 4.28828 -0.21552 C 2.98654 5.30844 -2.24127 H 1.92965 5.1664 -2.15354 H 3.2004 6.35368 -2.32272 C 3.49988 4.58004 -3.49726 H 3.30147 3.53238 -3.40809 H 4.55391 4.73642 -3.59448 C 2.78175 5.13441 -4.74168 H 2.41672 6.14022 -4.74276 C 2.61053 4.35272 -5.8354 H 2.97338 3.34614 -5.84024 H 2.11078 4.74347 -6.69706 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) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 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(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4713 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 119.8865 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.2269 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.8865 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.2269 estimate D2E/DX2 ! ! A23 A(12,14,16) 119.8865 estimate D2E/DX2 ! ! A24 A(15,14,16) 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) 179.8889 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -60.1111 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 59.8889 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -0.1111 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 119.8889 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -120.1111 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 59.01 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.99 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 179.01 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.99 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 179.01 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 59.01 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 179.01 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 59.01 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.99 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 27.7221 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -152.2779 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 147.7221 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -32.2779 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -92.2779 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 87.7221 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 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 5.035852 4.803870 -0.887104 2 1 0 5.616482 5.252492 -1.665889 3 1 0 5.522226 4.406763 -0.020706 4 6 0 3.686559 4.736899 -0.994303 5 1 0 3.105929 4.288277 -0.215517 6 6 0 2.986544 5.308437 -2.241268 7 1 0 1.929648 5.166398 -2.153537 8 1 0 3.200399 6.353679 -2.322725 9 6 0 3.499877 4.580037 -3.497263 10 1 0 3.301466 3.532381 -3.408094 11 1 0 4.553914 4.736417 -3.594479 12 6 0 2.781747 5.134407 -4.741675 13 1 0 2.416719 6.140217 -4.742755 14 6 0 2.610528 4.352724 -5.835396 15 1 0 2.973376 3.346137 -5.840237 16 1 0 2.110779 4.743474 -6.697060 --------------------------------------------------------------------- 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 3.373986 3.719941 4.246485 2.148263 2.431184 8 H 2.798536 2.735234 3.805346 2.148263 2.952140 9 C 3.036816 2.878567 4.025714 2.514809 3.318158 10 H 3.313634 3.369475 4.143757 2.724986 3.286664 11 H 2.750762 2.261602 3.717278 2.741025 3.703359 12 C 4.477496 4.184511 5.507018 3.875500 4.615965 13 H 4.848889 4.526991 5.911581 4.199130 4.939694 14 C 5.529134 5.218250 6.503193 4.974094 5.642039 15 H 5.559885 5.295789 6.441157 5.091751 5.704618 16 H 6.505020 6.153189 7.505002 5.916466 6.573273 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 2.475037 3.024560 1.070000 0.000000 11 H 2.148263 3.024560 2.462701 1.070000 1.747303 12 C 2.514809 2.724987 2.741025 1.540000 2.148263 13 H 2.697035 2.808845 2.552698 2.271265 3.060213 14 C 3.737984 3.831676 4.085416 2.511867 2.653705 15 H 4.099191 4.241989 4.633545 2.699859 2.461229 16 H 4.576049 4.566757 4.786945 3.492135 3.701591 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.802997 1.070000 0.000000 14 C 2.990933 1.355200 2.103938 0.000000 15 H 3.078053 2.107479 3.053066 1.070000 0.000000 16 H 3.949047 2.103938 2.421527 1.070000 1.852234 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 2.573394 -0.703262 -0.241662 2 1 0 2.067361 -1.205745 -1.039371 3 1 0 3.538484 -1.040792 0.073893 4 6 0 1.996176 0.359184 0.370380 5 1 0 2.502209 0.861667 1.168089 6 6 0 0.607168 0.844976 -0.083783 7 1 0 0.311972 1.685582 0.508788 8 1 0 0.648795 1.131697 -1.113811 9 6 0 -0.416889 -0.291741 0.091666 10 1 0 -0.445973 -0.590211 1.118783 11 1 0 -0.130984 -1.126034 -0.514233 12 6 0 -1.810576 0.201874 -0.339124 13 1 0 -1.898834 0.976426 -1.072049 14 6 0 -2.925621 -0.341381 0.206875 15 1 0 -2.843699 -1.116214 0.940238 16 1 0 -3.891244 0.005716 -0.096436 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9611879 1.4914459 1.4150923 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 213.8052501379 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= 9.06D-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=4722635. 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) = -231.679118359 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17780 -11.17616 -11.16536 -11.16496 -11.16031 Alpha occ. eigenvalues -- -11.15899 -1.09508 -1.04035 -0.96703 -0.86411 Alpha occ. eigenvalues -- -0.76281 -0.75286 -0.65957 -0.62378 -0.61585 Alpha occ. eigenvalues -- -0.57810 -0.55989 -0.51472 -0.50228 -0.49368 Alpha occ. eigenvalues -- -0.46088 -0.35530 -0.34800 Alpha virt. eigenvalues -- 0.16676 0.18944 0.28139 0.29431 0.30426 Alpha virt. eigenvalues -- 0.30752 0.32869 0.36119 0.36692 0.38302 Alpha virt. eigenvalues -- 0.38636 0.42105 0.46312 0.48454 0.51498 Alpha virt. eigenvalues -- 0.55603 0.58138 0.87519 0.90552 0.94328 Alpha virt. eigenvalues -- 0.95540 0.97627 0.99229 1.02386 1.05391 Alpha virt. eigenvalues -- 1.06139 1.09652 1.10162 1.10494 1.14845 Alpha virt. eigenvalues -- 1.16803 1.19790 1.30730 1.32761 1.34344 Alpha virt. eigenvalues -- 1.38089 1.39097 1.39291 1.41524 1.44085 Alpha virt. eigenvalues -- 1.45646 1.50158 1.61075 1.62623 1.66371 Alpha virt. eigenvalues -- 1.75043 1.79901 1.99767 2.09544 2.19043 Alpha virt. eigenvalues -- 2.54487 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.233735 0.400169 0.394464 0.526106 -0.039299 -0.093133 2 H 0.400169 0.462728 -0.018890 -0.054188 0.001890 -0.001717 3 H 0.394464 -0.018890 0.460201 -0.049158 -0.001424 0.002386 4 C 0.526106 -0.054188 -0.049158 5.297084 0.402555 0.275694 5 H -0.039299 0.001890 -0.001424 0.402555 0.439637 -0.030415 6 C -0.093133 -0.001717 0.002386 0.275694 -0.030415 5.461287 7 H 0.003200 0.000051 -0.000046 -0.040926 -0.001838 0.386866 8 H -0.001229 0.000549 -0.000031 -0.042992 0.001295 0.390080 9 C -0.004150 0.000407 0.000064 -0.084330 0.001764 0.240908 10 H 0.001196 0.000023 -0.000018 -0.000052 0.000048 -0.043232 11 H 0.001709 0.001717 -0.000005 -0.002440 0.000020 -0.045869 12 C 0.000048 -0.000017 0.000001 0.005312 -0.000030 -0.080905 13 H 0.000000 0.000000 0.000000 0.000012 0.000000 -0.002179 14 C -0.000002 0.000000 0.000000 -0.000086 0.000001 0.003035 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000017 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000072 7 8 9 10 11 12 1 C 0.003200 -0.001229 -0.004150 0.001196 0.001709 0.000048 2 H 0.000051 0.000549 0.000407 0.000023 0.001717 -0.000017 3 H -0.000046 -0.000031 0.000064 -0.000018 -0.000005 0.000001 4 C -0.040926 -0.042992 -0.084330 -0.000052 -0.002440 0.005312 5 H -0.001838 0.001295 0.001764 0.000048 0.000020 -0.000030 6 C 0.386866 0.390080 0.240908 -0.043232 -0.045869 -0.080905 7 H 0.492789 -0.022996 -0.042903 -0.001243 0.003096 -0.000790 8 H -0.022996 0.487689 -0.046865 0.003009 -0.001537 -0.000251 9 C -0.042903 -0.046865 5.446346 0.391331 0.384937 0.263288 10 H -0.001243 0.003009 0.391331 0.479105 -0.021402 -0.044485 11 H 0.003096 -0.001537 0.384937 -0.021402 0.492435 -0.047202 12 C -0.000790 -0.000251 0.263288 -0.044485 -0.047202 5.299063 13 H 0.000552 0.001780 -0.033023 0.001725 0.001157 0.398311 14 C 0.000145 0.000049 -0.083099 -0.000295 -0.001284 0.539603 15 H 0.000007 0.000002 -0.001433 0.001511 0.000280 -0.053617 16 H -0.000003 0.000001 0.002589 0.000055 -0.000057 -0.051284 13 14 15 16 1 C 0.000000 -0.000002 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000012 -0.000086 0.000000 0.000000 5 H 0.000000 0.000001 0.000000 0.000000 6 C -0.002179 0.003035 0.000017 -0.000072 7 H 0.000552 0.000145 0.000007 -0.000003 8 H 0.001780 0.000049 0.000002 0.000001 9 C -0.033023 -0.083099 -0.001433 0.002589 10 H 0.001725 -0.000295 0.001511 0.000055 11 H 0.001157 -0.001284 0.000280 -0.000057 12 C 0.398311 0.539603 -0.053617 -0.051284 13 H 0.448068 -0.039192 0.001983 -0.001336 14 C -0.039192 5.213574 0.399964 0.393916 15 H 0.001983 0.399964 0.462650 -0.019116 16 H -0.001336 0.393916 -0.019116 0.466038 Mulliken charges: 1 1 C -0.422816 2 H 0.207279 3 H 0.212455 4 C -0.232592 5 H 0.225797 6 C -0.462750 7 H 0.224042 8 H 0.231448 9 C -0.435832 10 H 0.232723 11 H 0.234447 12 C -0.227041 13 H 0.222143 14 C -0.426328 15 H 0.207755 16 H 0.209270 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003082 4 C -0.006795 6 C -0.007260 9 C 0.031338 12 C -0.004898 14 C -0.009303 Electronic spatial extent (au): = 869.0808 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1039 Y= 0.1816 Z= 0.0454 Tot= 0.2141 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2956 YY= -39.0020 ZZ= -38.9157 XY= -0.6419 XZ= 1.0651 YZ= -0.2200 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2245 YY= 0.0691 ZZ= 0.1554 XY= -0.6419 XZ= 1.0651 YZ= -0.2200 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6874 YYY= 0.7467 ZZZ= 0.2131 XYY= 1.0380 XXY= -2.5284 XXZ= 4.8110 XZZ= 1.0899 YZZ= 0.7837 YYZ= -0.1784 XYZ= 7.1254 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -943.0677 YYYY= -138.9141 ZZZZ= -81.1270 XXXY= -18.2272 XXXZ= 21.0649 YYYX= -0.4610 YYYZ= 1.1188 ZZZX= 1.0764 ZZZY= -1.2066 XXYY= -189.5985 XXZZ= -184.2769 YYZZ= -33.3809 XXYZ= -4.5944 YYXZ= -1.3943 ZZXY= 1.5953 N-N= 2.138052501378D+02 E-N=-9.657044131992D+02 KE= 2.311314112147D+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 -0.053817528 -0.006033720 0.004149912 2 1 0.005198660 0.000652143 0.001949322 3 1 0.005696548 0.000341369 -0.000608079 4 6 0.048728010 0.014241320 -0.009468638 5 1 -0.002877151 -0.000855392 0.000620821 6 6 0.012945517 -0.021487160 0.017608176 7 1 -0.009815125 0.001280609 -0.000786744 8 1 -0.000244726 0.010336122 -0.000213500 9 6 -0.022692271 0.024584657 -0.012139097 10 1 0.000761852 -0.008769188 -0.000263313 11 1 0.009013073 0.000155337 -0.000668220 12 6 0.005025710 -0.048646641 -0.034495193 13 1 0.001086906 0.003596562 0.002966639 14 6 0.002223056 0.037122780 0.039680928 15 1 -0.001268499 -0.002736330 -0.003836242 16 1 0.000035968 -0.003782468 -0.004496773 ------------------------------------------------------------------- Cartesian Forces: Max 0.053817528 RMS 0.017607883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043077063 RMS 0.009035040 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=-1.51916460D-02 EMin= 2.36824032D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09654815 RMS(Int)= 0.00321011 Iteration 2 RMS(Cart)= 0.00491920 RMS(Int)= 0.00019093 Iteration 3 RMS(Cart)= 0.00001206 RMS(Int)= 0.00019067 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00168 0.00000 0.00432 0.00432 2.02633 R2 2.02201 0.00197 0.00000 0.00508 0.00508 2.02709 R3 2.56096 -0.04255 0.00000 -0.07674 -0.07674 2.48422 R4 2.02201 0.00237 0.00000 0.00612 0.00612 2.02813 R5 2.91018 -0.00448 0.00000 -0.01493 -0.01493 2.89525 R6 2.02201 0.00946 0.00000 0.02441 0.02441 2.04642 R7 2.02201 0.01006 0.00000 0.02597 0.02597 2.04798 R8 2.91018 0.00815 0.00000 0.02713 0.02713 2.93730 R9 2.02201 0.00842 0.00000 0.02174 0.02174 2.04374 R10 2.02201 0.00896 0.00000 0.02313 0.02313 2.04514 R11 2.91018 -0.00837 0.00000 -0.02785 -0.02785 2.88232 R12 2.02201 0.00301 0.00000 0.00776 0.00776 2.02977 R13 2.56096 -0.04308 0.00000 -0.07769 -0.07769 2.48327 R14 2.02201 0.00216 0.00000 0.00558 0.00558 2.02758 R15 2.02201 0.00222 0.00000 0.00574 0.00574 2.02774 A1 2.09241 -0.00715 0.00000 -0.04079 -0.04082 2.05160 A2 2.09836 0.00343 0.00000 0.01957 0.01955 2.11790 A3 2.09241 0.00372 0.00000 0.02122 0.02120 2.11362 A4 2.09836 -0.00649 0.00000 -0.02476 -0.02479 2.07356 A5 2.09241 0.01687 0.00000 0.07175 0.07172 2.16413 A6 2.09241 -0.01038 0.00000 -0.04699 -0.04701 2.04540 A7 1.91063 -0.00252 0.00000 -0.00480 -0.00452 1.90612 A8 1.91063 -0.00414 0.00000 -0.00870 -0.00958 1.90105 A9 1.91063 0.01309 0.00000 0.06444 0.06404 1.97468 A10 1.91063 0.00026 0.00000 -0.02755 -0.02785 1.88278 A11 1.91063 -0.00508 0.00000 -0.02747 -0.02764 1.88299 A12 1.91063 -0.00162 0.00000 0.00409 0.00343 1.91407 A13 1.91063 -0.00220 0.00000 -0.00560 -0.00567 1.90496 A14 1.91063 -0.00217 0.00000 -0.00392 -0.00411 1.90653 A15 1.91063 0.01031 0.00000 0.05039 0.05018 1.96081 A16 1.91063 0.00023 0.00000 -0.02057 -0.02078 1.88985 A17 1.91063 -0.00323 0.00000 -0.01205 -0.01228 1.89836 A18 1.91063 -0.00294 0.00000 -0.00824 -0.00858 1.90205 A19 2.09241 -0.01093 0.00000 -0.05174 -0.05175 2.04067 A20 2.09836 0.01461 0.00000 0.06212 0.06211 2.16047 A21 2.09241 -0.00368 0.00000 -0.01037 -0.01038 2.08204 A22 2.09836 0.00219 0.00000 0.01251 0.01251 2.11087 A23 2.09241 0.00438 0.00000 0.02502 0.02502 2.11743 A24 2.09241 -0.00658 0.00000 -0.03753 -0.03753 2.05488 D1 3.14159 0.00111 0.00000 0.02906 0.02911 -3.11248 D2 0.00000 0.00071 0.00000 0.01439 0.01434 0.01434 D3 0.00000 0.00058 0.00000 0.01626 0.01631 0.01631 D4 -3.14159 0.00017 0.00000 0.00158 0.00153 -3.14006 D5 3.13965 0.00245 0.00000 0.07413 0.07420 -3.06933 D6 -1.04914 -0.00131 0.00000 0.03212 0.03207 -1.01706 D7 1.04526 0.00219 0.00000 0.07126 0.07113 1.11639 D8 -0.00194 0.00205 0.00000 0.05951 0.05965 0.05771 D9 2.09246 -0.00171 0.00000 0.01750 0.01752 2.10998 D10 -2.09633 0.00179 0.00000 0.05664 0.05658 -2.03976 D11 1.02992 -0.00125 0.00000 -0.02289 -0.02326 1.00666 D12 -1.06448 0.00115 0.00000 0.00814 0.00785 -1.05663 D13 3.12431 -0.00023 0.00000 -0.01022 -0.01057 3.11374 D14 -1.06448 -0.00306 0.00000 -0.03964 -0.03947 -1.10395 D15 3.12431 -0.00067 0.00000 -0.00861 -0.00836 3.11595 D16 1.02992 -0.00205 0.00000 -0.02697 -0.02679 1.00313 D17 3.12431 0.00071 0.00000 0.00842 0.00852 3.13283 D18 1.02992 0.00311 0.00000 0.03944 0.03963 1.06955 D19 -1.06448 0.00173 0.00000 0.02108 0.02120 -1.04327 D20 0.48384 0.00092 0.00000 0.04825 0.04826 0.53211 D21 -2.65775 0.00077 0.00000 0.04274 0.04280 -2.61495 D22 2.57824 0.00257 0.00000 0.06487 0.06475 2.64299 D23 -0.56336 0.00241 0.00000 0.05935 0.05929 -0.50407 D24 -1.61055 -0.00094 0.00000 0.02724 0.02727 -1.58328 D25 1.53104 -0.00109 0.00000 0.02173 0.02181 1.55285 D26 0.00000 0.00058 0.00000 0.01488 0.01492 0.01492 D27 3.14159 0.00049 0.00000 0.01251 0.01255 -3.12905 D28 3.14159 0.00043 0.00000 0.00937 0.00934 -3.13226 D29 0.00000 0.00033 0.00000 0.00700 0.00696 0.00696 Item Value Threshold Converged? Maximum Force 0.043077 0.000450 NO RMS Force 0.009035 0.000300 NO Maximum Displacement 0.374141 0.001800 NO RMS Displacement 0.093939 0.001200 NO Predicted change in Energy=-8.231521D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.029355 4.842155 -0.771171 2 1 0 5.681047 5.331711 -1.467902 3 1 0 5.467520 4.447490 0.124886 4 6 0 3.738399 4.740533 -0.997576 5 1 0 3.119774 4.266102 -0.259972 6 6 0 3.044006 5.277643 -2.253228 7 1 0 1.975142 5.131054 -2.159650 8 1 0 3.228359 6.342950 -2.328306 9 6 0 3.510145 4.572833 -3.557826 10 1 0 3.330599 3.509931 -3.470366 11 1 0 4.573431 4.728037 -3.686571 12 6 0 2.779816 5.094021 -4.791277 13 1 0 2.460222 6.119263 -4.770213 14 6 0 2.534031 4.365729 -5.857116 15 1 0 2.833814 3.336540 -5.903211 16 1 0 2.026382 4.776618 -6.708508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072288 0.000000 3 H 1.072691 1.834234 0.000000 4 C 1.314592 2.084365 2.082223 0.000000 5 H 2.059044 3.025680 2.385985 1.073239 0.000000 6 C 2.515503 2.752025 3.495425 1.532100 2.236521 7 H 3.367425 3.775249 4.228837 2.147556 2.380567 8 H 2.814364 2.789010 3.824233 2.144464 2.933104 9 C 3.185276 3.107490 4.172456 2.575869 3.335013 10 H 3.456335 3.585157 4.286173 2.792019 3.304977 11 H 2.953040 2.552200 3.924959 2.815693 3.750744 12 C 4.613580 4.417970 5.640072 3.928868 4.618848 13 H 4.921767 4.679659 5.983365 4.215142 4.920517 14 C 5.685109 5.486531 6.663061 5.020569 5.628592 15 H 5.781446 5.635548 6.671474 5.182154 5.726431 16 H 6.653880 6.413163 7.658004 5.962135 6.560469 6 7 8 9 10 6 C 0.000000 7 H 1.082920 0.000000 8 H 1.083744 1.751482 0.000000 9 C 1.554355 2.150056 2.173577 0.000000 10 H 2.165264 2.486620 3.056264 1.081503 0.000000 11 H 2.166952 3.040561 2.502407 1.082239 1.753614 12 C 2.558361 2.752151 2.797721 1.525261 2.134833 13 H 2.717414 2.833178 2.569626 2.227928 3.042330 14 C 3.752289 3.816980 4.104143 2.506477 2.657723 15 H 4.139377 4.239322 4.687655 2.736179 2.489095 16 H 4.597402 4.562934 4.804614 3.488536 3.713630 11 12 13 14 15 11 H 0.000000 12 C 2.138078 0.000000 13 H 2.752352 1.074107 0.000000 14 C 3.000281 1.314089 2.064385 0.000000 15 H 3.142614 2.080397 3.027672 1.072952 0.000000 16 H 3.952459 2.084270 2.397478 1.073036 1.836920 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 2.688878 -0.626143 -0.222374 2 1 0 2.296931 -1.151102 -1.071255 3 1 0 3.663403 -0.906299 0.127595 4 6 0 2.008334 0.335433 0.361052 5 1 0 2.450969 0.852069 1.191114 6 6 0 0.613039 0.787661 -0.081635 7 1 0 0.308554 1.638978 0.514405 8 1 0 0.658554 1.105494 -1.116725 9 6 0 -0.467146 -0.318425 0.078971 10 1 0 -0.499282 -0.635446 1.112466 11 1 0 -0.197040 -1.171624 -0.529582 12 6 0 -1.855431 0.163029 -0.330035 13 1 0 -1.903662 0.911285 -1.099120 14 6 0 -2.970610 -0.288827 0.198200 15 1 0 -2.953017 -1.029888 0.973922 16 1 0 -3.927795 0.070164 -0.127882 --------------------------------------------------------------------- Rotational constants (GHZ): 13.1254833 1.4230522 1.3666843 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 213.1431288687 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= 9.21D-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_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002268 0.002711 -0.002301 Ang= 0.48 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=4722477. 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) = -231.686906374 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 -0.001325502 0.000586426 0.000690607 2 1 0.003255313 -0.000182538 0.000092137 3 1 0.002218213 0.000660400 -0.000422637 4 6 -0.002518691 0.002060158 -0.006730753 5 1 -0.002574049 -0.001697913 -0.001048878 6 6 0.000979698 -0.005383166 0.003743328 7 1 -0.000780513 0.001735940 0.000670078 8 1 -0.000412603 0.001026463 -0.001630079 9 6 -0.005014891 0.004964371 -0.001360774 10 1 0.002259970 -0.001758349 0.000957653 11 1 0.002149197 -0.000151943 0.001106319 12 6 0.002144715 -0.001616470 0.005976303 13 1 0.001343465 0.002401236 0.001190490 14 6 -0.001217280 0.000716953 0.000605452 15 1 -0.000938510 -0.001514914 -0.002685035 16 1 0.000431468 -0.001846654 -0.001154211 ------------------------------------------------------------------- Cartesian Forces: Max 0.006730753 RMS 0.002386492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007009039 RMS 0.001979167 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= -7.79D-03 DEPred=-8.23D-03 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 5.0454D-01 8.6518D-01 Trust test= 9.46D-01 RLast= 2.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00240 0.01236 0.01240 Eigenvalues --- 0.02679 0.02681 0.02682 0.02696 0.03932 Eigenvalues --- 0.04015 0.05290 0.05352 0.09178 0.09261 Eigenvalues --- 0.12717 0.12862 0.14667 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.21011 0.22000 Eigenvalues --- 0.22001 0.23653 0.27874 0.28519 0.29270 Eigenvalues --- 0.36581 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37387 Eigenvalues --- 0.53929 0.60151 RFO step: Lambda=-2.29966107D-03 EMin= 2.35348097D-03 Quartic linear search produced a step of 0.01944. Iteration 1 RMS(Cart)= 0.10463178 RMS(Int)= 0.00576728 Iteration 2 RMS(Cart)= 0.00753984 RMS(Int)= 0.00005794 Iteration 3 RMS(Cart)= 0.00002400 RMS(Int)= 0.00005451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02633 0.00184 0.00008 0.00518 0.00526 2.03159 R2 2.02709 0.00031 0.00010 0.00112 0.00122 2.02831 R3 2.48422 0.00422 -0.00149 0.00351 0.00202 2.48624 R4 2.02813 0.00151 0.00012 0.00441 0.00453 2.03266 R5 2.89525 -0.00701 -0.00029 -0.02538 -0.02567 2.86958 R6 2.04642 0.00059 0.00047 0.00297 0.00344 2.04986 R7 2.04798 0.00105 0.00050 0.00429 0.00479 2.05277 R8 2.93730 -0.00409 0.00053 -0.01279 -0.01226 2.92504 R9 2.04374 0.00143 0.00042 0.00507 0.00549 2.04923 R10 2.04514 0.00196 0.00045 0.00656 0.00701 2.05215 R11 2.88232 -0.00466 -0.00054 -0.01788 -0.01842 2.86390 R12 2.02977 0.00192 0.00015 0.00559 0.00574 2.03550 R13 2.48327 0.00441 -0.00151 0.00382 0.00231 2.48558 R14 2.02758 0.00131 0.00011 0.00382 0.00393 2.03152 R15 2.02774 0.00000 0.00011 0.00033 0.00045 2.02819 A1 2.05160 -0.00335 -0.00079 -0.02297 -0.02381 2.02779 A2 2.11790 0.00198 0.00038 0.01339 0.01373 2.13163 A3 2.11362 0.00138 0.00041 0.00977 0.01014 2.12376 A4 2.07356 0.00198 -0.00048 0.01179 0.01122 2.08478 A5 2.16413 0.00090 0.00139 0.00812 0.00942 2.17355 A6 2.04540 -0.00287 -0.00091 -0.01959 -0.02060 2.02480 A7 1.90612 0.00107 -0.00009 0.00759 0.00754 1.91366 A8 1.90105 0.00239 -0.00019 0.01144 0.01116 1.91221 A9 1.97468 -0.00441 0.00124 -0.01582 -0.01457 1.96011 A10 1.88278 -0.00121 -0.00054 -0.00909 -0.00965 1.87314 A11 1.88299 0.00216 -0.00054 0.01270 0.01221 1.89520 A12 1.91407 0.00009 0.00007 -0.00672 -0.00664 1.90743 A13 1.90496 0.00009 -0.00011 -0.00180 -0.00192 1.90304 A14 1.90653 0.00036 -0.00008 -0.00447 -0.00456 1.90197 A15 1.96081 -0.00273 0.00098 -0.00730 -0.00631 1.95450 A16 1.88985 -0.00113 -0.00040 -0.01371 -0.01421 1.87565 A17 1.89836 0.00214 -0.00024 0.01939 0.01914 1.91749 A18 1.90205 0.00131 -0.00017 0.00759 0.00739 1.90944 A19 2.04067 -0.00309 -0.00101 -0.02006 -0.02109 2.01958 A20 2.16047 0.00242 0.00121 0.01442 0.01560 2.17607 A21 2.08204 0.00067 -0.00020 0.00557 0.00534 2.08737 A22 2.11087 0.00249 0.00024 0.01613 0.01637 2.12724 A23 2.11743 0.00098 0.00049 0.00748 0.00796 2.12539 A24 2.05488 -0.00347 -0.00073 -0.02360 -0.02434 2.03055 D1 -3.11248 -0.00072 0.00057 -0.03062 -0.03018 3.14053 D2 0.01434 -0.00036 0.00028 -0.00488 -0.00448 0.00986 D3 0.01631 -0.00021 0.00032 -0.01343 -0.01324 0.00307 D4 -3.14006 0.00015 0.00003 0.01230 0.01245 -3.12761 D5 -3.06933 0.00029 0.00144 0.08861 0.09012 -2.97921 D6 -1.01706 0.00081 0.00062 0.08855 0.08930 -0.92776 D7 1.11639 -0.00033 0.00138 0.07752 0.07897 1.19536 D8 0.05771 0.00068 0.00116 0.11420 0.11526 0.17296 D9 2.10998 0.00120 0.00034 0.11414 0.11444 2.22441 D10 -2.03976 0.00007 0.00110 0.10312 0.10411 -1.93565 D11 1.00666 -0.00065 -0.00045 0.00439 0.00391 1.01057 D12 -1.05663 0.00045 0.00015 0.02460 0.02470 -1.03192 D13 3.11374 0.00034 -0.00021 0.02287 0.02262 3.13636 D14 -1.10395 -0.00071 -0.00077 -0.00394 -0.00469 -1.10864 D15 3.11595 0.00040 -0.00016 0.01626 0.01610 3.13205 D16 1.00313 0.00028 -0.00052 0.01454 0.01402 1.01715 D17 3.13283 -0.00054 0.00017 0.00337 0.00359 3.13642 D18 1.06955 0.00056 0.00077 0.02358 0.02438 1.09393 D19 -1.04327 0.00045 0.00041 0.02186 0.02230 -1.02098 D20 0.53211 0.00083 0.00094 0.17747 0.17836 0.71046 D21 -2.61495 0.00063 0.00083 0.16346 0.16432 -2.45062 D22 2.64299 0.00065 0.00126 0.18376 0.18496 2.82794 D23 -0.50407 0.00045 0.00115 0.16975 0.17092 -0.33314 D24 -1.58328 0.00125 0.00053 0.18264 0.18316 -1.40012 D25 1.55285 0.00106 0.00042 0.16863 0.16912 1.72197 D26 0.01492 0.00027 0.00029 0.01346 0.01381 0.02873 D27 -3.12905 0.00039 0.00024 0.01740 0.01770 -3.11135 D28 -3.13226 0.00006 0.00018 -0.00094 -0.00081 -3.13307 D29 0.00696 0.00018 0.00014 0.00300 0.00308 0.01004 Item Value Threshold Converged? Maximum Force 0.007009 0.000450 NO RMS Force 0.001979 0.000300 NO Maximum Displacement 0.445781 0.001800 NO RMS Displacement 0.105417 0.001200 NO Predicted change in Energy=-1.446532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 5.006824 4.903242 -0.743704 2 1 0 5.656179 5.478241 -1.378916 3 1 0 5.453320 4.490732 0.140900 4 6 0 3.737836 4.709490 -1.031968 5 1 0 3.127357 4.125832 -0.365896 6 6 0 3.044886 5.246826 -2.271716 7 1 0 1.975015 5.087963 -2.189245 8 1 0 3.208144 6.318329 -2.344044 9 6 0 3.546537 4.564605 -3.567403 10 1 0 3.386487 3.494965 -3.488711 11 1 0 4.615994 4.728127 -3.661262 12 6 0 2.845190 5.101002 -4.799136 13 1 0 2.681079 6.165416 -4.817164 14 6 0 2.459380 4.366818 -5.820000 15 1 0 2.597917 3.300890 -5.837339 16 1 0 1.989900 4.800133 -6.682404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075072 0.000000 3 H 1.073335 1.823778 0.000000 4 C 1.315661 2.095564 2.089583 0.000000 5 H 2.068696 3.041408 2.408340 1.075637 0.000000 6 C 2.510392 2.769385 3.491840 1.518514 2.212595 7 H 3.363862 3.789448 4.229050 2.142445 2.361819 8 H 2.792634 2.762262 3.815216 2.142541 2.954089 9 C 3.196933 3.174081 4.170466 2.546766 3.258509 10 H 3.484795 3.679147 4.293883 2.762988 3.196422 11 H 2.948823 2.617969 3.900501 2.772129 3.665820 12 C 4.599814 4.443183 5.619495 3.891228 4.547987 13 H 4.857494 4.598367 5.922186 4.190963 4.916589 14 C 5.704910 5.583728 6.671684 4.967608 5.500138 15 H 5.857941 5.828496 6.731151 5.135676 5.558554 16 H 6.661877 6.482933 7.658230 5.915313 6.453430 6 7 8 9 10 6 C 0.000000 7 H 1.084741 0.000000 8 H 1.086280 1.748820 0.000000 9 C 1.547865 2.154740 2.164870 0.000000 10 H 2.160274 2.493693 3.051795 1.084407 0.000000 11 H 2.160618 3.044846 2.499170 1.085950 1.749900 12 C 2.539487 2.751164 2.764253 1.515511 2.142328 13 H 2.730471 2.926669 2.533279 2.207604 3.064913 14 C 3.702372 3.733235 4.056022 2.509029 2.656043 15 H 4.086578 4.109772 4.656224 2.765767 2.485068 16 H 4.557049 4.502393 4.755039 3.490247 3.722041 11 12 13 14 15 11 H 0.000000 12 C 2.137648 0.000000 13 H 2.673164 1.077142 0.000000 14 C 3.072732 1.315310 2.071180 0.000000 15 H 3.293167 2.092705 3.041904 1.075033 0.000000 16 H 4.003605 2.090154 2.412642 1.073272 1.825253 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 2.713800 -0.576045 -0.195986 2 1 0 2.390325 -1.117345 -1.066697 3 1 0 3.678852 -0.838697 0.193549 4 6 0 1.971075 0.352924 0.366456 5 1 0 2.337044 0.867154 1.237448 6 6 0 0.591917 0.763254 -0.118765 7 1 0 0.268357 1.652456 0.411603 8 1 0 0.637793 1.015051 -1.174462 9 6 0 -0.461746 -0.350103 0.095983 10 1 0 -0.500441 -0.601910 1.150039 11 1 0 -0.148685 -1.240786 -0.440639 12 6 0 -1.836582 0.069685 -0.383993 13 1 0 -1.860649 0.619000 -1.310226 14 6 0 -2.962914 -0.208973 0.235496 15 1 0 -2.981157 -0.748106 1.165387 16 1 0 -3.914735 0.088727 -0.161146 --------------------------------------------------------------------- Rotational constants (GHZ): 13.4295082 1.4241469 1.3844065 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 213.6558444086 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= 9.09D-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_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999214 0.039495 0.002245 -0.002690 Ang= 4.54 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=4722621. 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) = -231.688660152 A.U. after 13 cycles NFock= 13 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 0.000796418 0.000155616 0.000341092 2 1 -0.000191040 0.000551711 0.000257879 3 1 0.000172532 0.000033591 -0.000050604 4 6 -0.001785495 -0.001014466 -0.000568169 5 1 0.000625335 -0.000525005 0.000018912 6 6 -0.000440495 0.001545483 0.001188505 7 1 0.000705646 0.000635238 -0.000013110 8 1 0.000072606 -0.000441360 -0.000680363 9 6 -0.002065382 -0.000906450 -0.001584317 10 1 0.001032406 -0.000056729 -0.000690930 11 1 -0.000284841 0.000706284 0.000739686 12 6 0.002011827 -0.000191890 0.001879454 13 1 0.001016473 0.000094016 -0.000395541 14 6 -0.001342796 -0.000748732 -0.000324727 15 1 0.000054668 0.000284617 -0.000119003 16 1 -0.000377860 -0.000121924 0.000001237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065382 RMS 0.000839066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001718927 RMS 0.000514303 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.75D-03 DEPred=-1.45D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 5.04D-01 DXNew= 8.4853D-01 1.5129D+00 Trust test= 1.21D+00 RLast= 5.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00237 0.00245 0.01254 0.01298 Eigenvalues --- 0.02681 0.02681 0.02687 0.02815 0.03989 Eigenvalues --- 0.04042 0.05337 0.05369 0.09105 0.09170 Eigenvalues --- 0.12682 0.12868 0.15612 0.15998 0.16000 Eigenvalues --- 0.16000 0.16006 0.16972 0.21233 0.21967 Eigenvalues --- 0.22190 0.23500 0.27528 0.28534 0.32056 Eigenvalues --- 0.37105 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37302 0.37754 Eigenvalues --- 0.53930 0.60361 RFO step: Lambda=-1.64673375D-03 EMin= 1.09821549D-03 Quartic linear search produced a step of 0.81788. Iteration 1 RMS(Cart)= 0.15675930 RMS(Int)= 0.03934356 Iteration 2 RMS(Cart)= 0.07142818 RMS(Int)= 0.00223968 Iteration 3 RMS(Cart)= 0.00320677 RMS(Int)= 0.00005663 Iteration 4 RMS(Cart)= 0.00000508 RMS(Int)= 0.00005649 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005649 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03159 0.00003 0.00430 -0.00091 0.00339 2.03498 R2 2.02831 0.00002 0.00100 -0.00022 0.00077 2.02908 R3 2.48624 0.00098 0.00165 0.00324 0.00489 2.49113 R4 2.03266 -0.00006 0.00371 -0.00113 0.00258 2.03523 R5 2.86958 0.00011 -0.02100 0.00544 -0.01555 2.85402 R6 2.04986 -0.00079 0.00281 -0.00397 -0.00116 2.04870 R7 2.05277 -0.00038 0.00392 -0.00267 0.00125 2.05402 R8 2.92504 0.00084 -0.01003 0.00610 -0.00393 2.92111 R9 2.04923 -0.00015 0.00449 -0.00185 0.00264 2.05187 R10 2.05215 -0.00024 0.00574 -0.00249 0.00324 2.05539 R11 2.86390 -0.00172 -0.01507 -0.00483 -0.01990 2.84400 R12 2.03550 -0.00006 0.00469 -0.00136 0.00333 2.03883 R13 2.48558 0.00116 0.00189 0.00368 0.00557 2.49114 R14 2.03152 -0.00027 0.00322 -0.00184 0.00138 2.03290 R15 2.02819 0.00012 0.00036 0.00028 0.00065 2.02884 A1 2.02779 -0.00007 -0.01947 0.00440 -0.01513 2.01266 A2 2.13163 -0.00022 0.01123 -0.00472 0.00644 2.13807 A3 2.12376 0.00029 0.00829 0.00042 0.00865 2.13241 A4 2.08478 -0.00020 0.00917 -0.00439 0.00470 2.08949 A5 2.17355 -0.00075 0.00770 -0.00751 0.00012 2.17367 A6 2.02480 0.00095 -0.01684 0.01202 -0.00490 2.01991 A7 1.91366 0.00033 0.00617 -0.00052 0.00566 1.91931 A8 1.91221 0.00062 0.00913 0.00695 0.01598 1.92819 A9 1.96011 -0.00087 -0.01191 -0.00370 -0.01557 1.94454 A10 1.87314 -0.00019 -0.00789 0.00088 -0.00707 1.86607 A11 1.89520 0.00002 0.00999 -0.00605 0.00399 1.89919 A12 1.90743 0.00011 -0.00543 0.00254 -0.00280 1.90462 A13 1.90304 0.00044 -0.00157 0.00745 0.00586 1.90890 A14 1.90197 -0.00040 -0.00373 -0.00614 -0.00986 1.89210 A15 1.95450 -0.00014 -0.00516 0.00011 -0.00507 1.94943 A16 1.87565 -0.00012 -0.01162 0.00062 -0.01109 1.86456 A17 1.91749 -0.00005 0.01565 -0.00115 0.01448 1.93197 A18 1.90944 0.00026 0.00604 -0.00090 0.00507 1.91452 A19 2.01958 -0.00036 -0.01725 0.00220 -0.01513 2.00444 A20 2.17607 0.00052 0.01276 -0.00025 0.01244 2.18851 A21 2.08737 -0.00016 0.00437 -0.00143 0.00286 2.09023 A22 2.12724 0.00001 0.01339 -0.00319 0.01020 2.13744 A23 2.12539 0.00014 0.00651 -0.00060 0.00591 2.13130 A24 2.03055 -0.00014 -0.01990 0.00380 -0.01612 2.01443 D1 3.14053 0.00058 -0.02468 0.03863 0.01384 -3.12882 D2 0.00986 0.00051 -0.00366 0.02379 0.02023 0.03009 D3 0.00307 0.00007 -0.01083 0.00912 -0.00182 0.00125 D4 -3.12761 -0.00001 0.01019 -0.00572 0.00458 -3.12303 D5 -2.97921 0.00043 0.07371 0.16618 0.23992 -2.73929 D6 -0.92776 0.00077 0.07304 0.17103 0.24423 -0.68353 D7 1.19536 0.00076 0.06459 0.17665 0.24127 1.43663 D8 0.17296 0.00036 0.09426 0.15189 0.24603 0.41899 D9 2.22441 0.00069 0.09360 0.15673 0.25034 2.47476 D10 -1.93565 0.00069 0.08515 0.16236 0.24738 -1.68827 D11 1.01057 -0.00022 0.00320 -0.00883 -0.00567 1.00490 D12 -1.03192 -0.00010 0.02020 -0.01031 0.00985 -1.02207 D13 3.13636 -0.00006 0.01850 -0.00508 0.01336 -3.13347 D14 -1.10864 -0.00008 -0.00384 -0.00165 -0.00547 -1.11411 D15 3.13205 0.00004 0.01317 -0.00312 0.01005 -3.14108 D16 1.01715 0.00007 0.01146 0.00211 0.01356 1.03070 D17 3.13642 0.00007 0.00294 -0.00070 0.00229 3.13871 D18 1.09393 0.00019 0.01994 -0.00218 0.01781 1.11174 D19 -1.02098 0.00022 0.01824 0.00306 0.02132 -0.99966 D20 0.71046 0.00033 0.14587 0.14800 0.29385 1.00432 D21 -2.45062 0.00060 0.13440 0.17922 0.31358 -2.13704 D22 2.82794 0.00077 0.15127 0.15673 0.30799 3.13594 D23 -0.33314 0.00104 0.13979 0.18795 0.32772 -0.00543 D24 -1.40012 0.00075 0.14980 0.15628 0.30613 -1.09400 D25 1.72197 0.00102 0.13832 0.18749 0.32585 2.04783 D26 0.02873 -0.00026 0.01129 -0.02369 -0.01241 0.01632 D27 -3.11135 -0.00044 0.01447 -0.03408 -0.01961 -3.13096 D28 -3.13307 0.00002 -0.00066 0.00869 0.00804 -3.12503 D29 0.01004 -0.00017 0.00252 -0.00170 0.00083 0.01087 Item Value Threshold Converged? Maximum Force 0.001719 0.000450 NO RMS Force 0.000514 0.000300 NO Maximum Displacement 0.832775 0.001800 NO RMS Displacement 0.220497 0.001200 NO Predicted change in Energy=-1.889842D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.937916 5.018734 -0.643573 2 1 0 5.507984 5.803145 -1.111935 3 1 0 5.388881 4.580245 0.226648 4 6 0 3.762540 4.630035 -1.096553 5 1 0 3.225368 3.848588 -0.585950 6 6 0 3.089939 5.192635 -2.326205 7 1 0 2.019318 5.031982 -2.268824 8 1 0 3.245805 6.266617 -2.387112 9 6 0 3.625221 4.529214 -3.615701 10 1 0 3.474103 3.455538 -3.557790 11 1 0 4.699164 4.693823 -3.666348 12 6 0 2.967094 5.093309 -4.845997 13 1 0 3.071557 6.160281 -4.967222 14 6 0 2.300740 4.394867 -5.743743 15 1 0 2.157231 3.332140 -5.658396 16 1 0 1.859182 4.851455 -6.609308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076866 0.000000 3 H 1.073744 1.816996 0.000000 4 C 1.318251 2.103093 2.097219 0.000000 5 H 2.074941 3.050785 2.424134 1.077000 0.000000 6 C 2.505297 2.773828 3.489587 1.510283 2.203018 7 H 3.340633 3.755513 4.217275 2.138833 2.384753 8 H 2.731370 2.637866 3.777349 2.147314 3.015206 9 C 3.285779 3.381796 4.228091 2.524901 3.130898 10 H 3.616489 3.953497 4.387860 2.742321 3.008021 11 H 3.049547 2.899968 3.955253 2.735905 3.517861 12 C 4.642205 4.572003 5.644468 3.860789 4.445676 13 H 4.845654 4.574600 5.902778 4.219145 4.956120 14 C 5.775434 5.807177 6.724325 4.877349 5.268414 15 H 5.977061 6.164716 6.828987 5.007190 5.209351 16 H 6.715399 6.666377 7.698222 5.836288 6.257239 6 7 8 9 10 6 C 0.000000 7 H 1.084127 0.000000 8 H 1.086942 1.744301 0.000000 9 C 1.545785 2.155406 2.161470 0.000000 10 H 2.163767 2.502600 3.053649 1.085805 0.000000 11 H 2.152765 3.041216 2.494469 1.087665 1.745253 12 C 2.524739 2.746609 2.738694 1.504979 2.144489 13 H 2.812765 3.108314 2.588172 2.189413 3.076390 14 C 3.597058 3.544033 3.957722 2.510151 2.652830 15 H 3.928724 3.794427 4.527410 2.785782 2.482322 16 H 4.469466 4.347186 4.663940 3.490618 3.724019 11 12 13 14 15 11 H 0.000000 12 C 2.133360 0.000000 13 H 2.547916 1.078905 0.000000 14 C 3.187065 1.318255 2.076976 0.000000 15 H 3.504833 2.101806 3.051572 1.075763 0.000000 16 H 4.092842 2.096479 2.424731 1.073615 1.816972 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 2.796082 -0.429021 0.187355 2 1 0 2.622081 -1.440676 -0.138099 3 1 0 3.746755 -0.254181 0.654878 4 6 0 1.911420 0.532840 0.014199 5 1 0 2.137063 1.532005 0.346890 6 6 0 0.551573 0.342560 -0.614739 7 1 0 0.190648 1.285838 -1.008807 8 1 0 0.613223 -0.347328 -1.452412 9 6 0 -0.473798 -0.194841 0.409599 10 1 0 -0.536403 0.490104 1.249779 11 1 0 -0.105177 -1.140371 0.800887 12 6 0 -1.828681 -0.397485 -0.213449 13 1 0 -1.842601 -1.064644 -1.061235 14 6 0 -2.948696 0.165210 0.194888 15 1 0 -2.982470 0.848267 1.025284 16 1 0 -3.890514 -0.024586 -0.284285 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1908589 1.4110657 1.3941241 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 213.8631082992 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= 9.17D-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_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.894085 0.447849 0.001249 -0.006478 Ang= 53.22 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=4722678. 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) = -231.690581330 A.U. after 13 cycles NFock= 13 Conv=0.40D-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 -0.000633405 0.000996468 0.000572495 2 1 -0.002011310 -0.000531121 -0.000743205 3 1 -0.000905388 -0.001120771 -0.000260603 4 6 0.001936534 0.000294257 0.003511484 5 1 0.001855487 -0.000406431 -0.000441249 6 6 -0.001785020 0.004516183 0.000405022 7 1 0.000108176 -0.000338120 -0.000235807 8 1 0.001358932 -0.001202365 0.000409261 9 6 0.002349035 -0.004878562 -0.000764264 10 1 -0.000854189 0.000797995 -0.000964854 11 1 -0.001276952 0.000899589 0.000343656 12 6 -0.001298188 -0.000048479 -0.003692409 13 1 -0.000136569 -0.001273427 -0.001172104 14 6 -0.000596404 0.000357212 0.001287436 15 1 0.001767151 0.000661978 0.001149397 16 1 0.000122109 0.001275592 0.000595744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004878562 RMS 0.001569345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003934561 RMS 0.001192772 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.92D-03 DEPred=-1.89D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 9.76D-01 DXNew= 1.4270D+00 2.9276D+00 Trust test= 1.02D+00 RLast= 9.76D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00071 0.00238 0.00322 0.01263 0.01333 Eigenvalues --- 0.02681 0.02686 0.02715 0.02850 0.04034 Eigenvalues --- 0.04108 0.05359 0.05521 0.08966 0.09119 Eigenvalues --- 0.12648 0.12826 0.15936 0.16000 0.16000 Eigenvalues --- 0.16004 0.16145 0.17370 0.21662 0.21941 Eigenvalues --- 0.22104 0.23464 0.27651 0.28786 0.32621 Eigenvalues --- 0.37141 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37317 0.37903 Eigenvalues --- 0.53936 0.66036 RFO step: Lambda=-1.23854834D-03 EMin= 7.09944760D-04 Quartic linear search produced a step of 0.50531. Iteration 1 RMS(Cart)= 0.14721647 RMS(Int)= 0.03723772 Iteration 2 RMS(Cart)= 0.05903002 RMS(Int)= 0.00181420 Iteration 3 RMS(Cart)= 0.00237739 RMS(Int)= 0.00005863 Iteration 4 RMS(Cart)= 0.00000327 RMS(Int)= 0.00005857 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03498 -0.00113 0.00171 -0.00172 -0.00001 2.03497 R2 2.02908 -0.00013 0.00039 -0.00027 0.00012 2.02920 R3 2.49113 -0.00351 0.00247 -0.00225 0.00022 2.49136 R4 2.03523 -0.00084 0.00130 -0.00117 0.00013 2.03537 R5 2.85402 0.00254 -0.00786 0.00088 -0.00698 2.84704 R6 2.04870 -0.00007 -0.00059 0.00008 -0.00051 2.04820 R7 2.05402 -0.00102 0.00063 -0.00273 -0.00210 2.05192 R8 2.92111 0.00366 -0.00199 0.00766 0.00567 2.92678 R9 2.05187 -0.00072 0.00133 -0.00137 -0.00004 2.05184 R10 2.05539 -0.00114 0.00164 -0.00211 -0.00047 2.05491 R11 2.84400 0.00192 -0.01006 0.00362 -0.00644 2.83756 R12 2.03883 -0.00114 0.00168 -0.00174 -0.00006 2.03878 R13 2.49114 -0.00393 0.00281 -0.00309 -0.00027 2.49087 R14 2.03290 -0.00080 0.00070 -0.00112 -0.00042 2.03248 R15 2.02884 0.00001 0.00033 -0.00023 0.00010 2.02894 A1 2.01266 0.00221 -0.00765 0.00935 0.00165 2.01430 A2 2.13807 -0.00165 0.00325 -0.00740 -0.00421 2.13386 A3 2.13241 -0.00056 0.00437 -0.00172 0.00259 2.13500 A4 2.08949 -0.00068 0.00238 0.00058 0.00271 2.09220 A5 2.17367 -0.00086 0.00006 -0.00481 -0.00499 2.16868 A6 2.01991 0.00154 -0.00247 0.00370 0.00099 2.02090 A7 1.91931 0.00009 0.00286 0.00284 0.00565 1.92496 A8 1.92819 -0.00101 0.00807 -0.00396 0.00407 1.93226 A9 1.94454 0.00101 -0.00787 -0.00572 -0.01358 1.93096 A10 1.86607 0.00069 -0.00357 0.00832 0.00470 1.87077 A11 1.89919 -0.00118 0.00202 -0.00361 -0.00157 1.89762 A12 1.90462 0.00037 -0.00142 0.00270 0.00131 1.90594 A13 1.90890 0.00029 0.00296 0.00052 0.00348 1.91238 A14 1.89210 -0.00059 -0.00498 -0.00320 -0.00817 1.88393 A15 1.94943 0.00064 -0.00256 -0.00482 -0.00739 1.94204 A16 1.86456 0.00066 -0.00560 0.00764 0.00201 1.86657 A17 1.93197 -0.00105 0.00731 -0.00447 0.00283 1.93480 A18 1.91452 0.00006 0.00256 0.00491 0.00740 1.92192 A19 2.00444 0.00180 -0.00765 0.00712 -0.00058 2.00386 A20 2.18851 -0.00131 0.00628 -0.00523 0.00100 2.18951 A21 2.09023 -0.00049 0.00144 -0.00189 -0.00051 2.08972 A22 2.13744 -0.00165 0.00515 -0.00622 -0.00110 2.13634 A23 2.13130 -0.00055 0.00298 -0.00261 0.00034 2.13164 A24 2.01443 0.00220 -0.00814 0.00892 0.00074 2.01517 D1 -3.12882 -0.00004 0.00699 -0.02898 -0.02200 3.13236 D2 0.03009 0.00025 0.01022 0.00992 0.02016 0.05025 D3 0.00125 0.00028 -0.00092 -0.00243 -0.00337 -0.00212 D4 -3.12303 0.00057 0.00231 0.03647 0.03880 -3.08423 D5 -2.73929 0.00028 0.12123 0.16889 0.29010 -2.44919 D6 -0.68353 0.00057 0.12341 0.17845 0.30192 -0.38161 D7 1.43663 0.00103 0.12192 0.17527 0.29719 1.73383 D8 0.41899 0.00058 0.12432 0.20642 0.33069 0.74968 D9 2.47476 0.00086 0.12650 0.21598 0.34251 2.81727 D10 -1.68827 0.00133 0.12500 0.21280 0.33778 -1.35048 D11 1.00490 0.00052 -0.00286 0.00300 0.00014 1.00504 D12 -1.02207 -0.00010 0.00498 -0.00460 0.00041 -1.02166 D13 -3.13347 -0.00018 0.00675 -0.00556 0.00116 -3.13231 D14 -1.11411 0.00055 -0.00277 0.00551 0.00273 -1.11138 D15 -3.14108 -0.00007 0.00508 -0.00209 0.00300 -3.13808 D16 1.03070 -0.00015 0.00685 -0.00306 0.00375 1.03446 D17 3.13871 0.00018 0.00116 -0.00391 -0.00274 3.13598 D18 1.11174 -0.00045 0.00900 -0.01151 -0.00247 1.10928 D19 -0.99966 -0.00053 0.01077 -0.01247 -0.00171 -1.00137 D20 1.00432 0.00000 0.14849 0.02163 0.17012 1.17444 D21 -2.13704 0.00019 0.15846 0.02645 0.18486 -1.95218 D22 3.13594 0.00008 0.15563 0.01579 0.17143 -2.97582 D23 -0.00543 0.00027 0.16560 0.02060 0.18617 0.18074 D24 -1.09400 0.00029 0.15469 0.02548 0.18022 -0.91377 D25 2.04783 0.00049 0.16466 0.03029 0.19497 2.24279 D26 0.01632 -0.00079 -0.00627 -0.02872 -0.03502 -0.01870 D27 -3.13096 -0.00044 -0.00991 -0.01040 -0.02034 3.13189 D28 -3.12503 -0.00059 0.00406 -0.02369 -0.01960 3.13855 D29 0.01087 -0.00024 0.00042 -0.00537 -0.00492 0.00595 Item Value Threshold Converged? Maximum Force 0.003935 0.000450 NO RMS Force 0.001193 0.000300 NO Maximum Displacement 0.541662 0.001800 NO RMS Displacement 0.196304 0.001200 NO Predicted change in Energy=-1.386085D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.842104 5.122579 -0.529248 2 1 0 5.259978 6.069873 -0.825299 3 1 0 5.320447 4.649285 0.307559 4 6 0 3.818342 4.578145 -1.156621 5 1 0 3.436379 3.624462 -0.833095 6 6 0 3.160256 5.168046 -2.376764 7 1 0 2.084778 5.046204 -2.319747 8 1 0 3.359392 6.233389 -2.443250 9 6 0 3.671917 4.472950 -3.662760 10 1 0 3.480818 3.405953 -3.600111 11 1 0 4.751078 4.599709 -3.705326 12 6 0 3.034270 5.059135 -4.889346 13 1 0 3.315091 6.078824 -5.102280 14 6 0 2.178641 4.438653 -5.676949 15 1 0 1.871063 3.422204 -5.506612 16 1 0 1.747489 4.913199 -6.538157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076861 0.000000 3 H 1.073809 1.817992 0.000000 4 C 1.318368 2.100795 2.098858 0.000000 5 H 2.076714 3.050509 2.429211 1.077069 0.000000 6 C 2.498799 2.762094 3.484412 1.506588 2.200411 7 H 3.288551 3.655566 4.186865 2.139435 2.461364 8 H 2.663783 2.501345 3.731229 2.146131 3.066762 9 C 3.407382 3.622607 4.302578 2.512615 2.963513 10 H 3.772281 4.238096 4.494441 2.731044 2.775986 11 H 3.220117 3.273364 4.053380 2.714104 3.305941 12 C 4.720460 4.742557 5.692311 3.844392 4.321244 13 H 4.915160 4.698428 5.944022 4.251296 4.925905 14 C 5.836147 5.974447 6.762370 4.810554 5.070279 15 H 6.040904 6.356853 6.870849 4.904132 4.932837 16 H 6.762209 6.805307 7.726546 5.775951 6.087768 6 7 8 9 10 6 C 0.000000 7 H 1.083859 0.000000 8 H 1.085832 1.746225 0.000000 9 C 1.548787 2.156690 2.164260 0.000000 10 H 2.168942 2.505730 3.057363 1.085784 0.000000 11 H 2.149139 3.037819 2.489686 1.087413 1.746335 12 C 2.518095 2.739441 2.732757 1.501572 2.143488 13 H 2.877834 3.212859 2.663887 2.185949 3.070541 14 C 3.519489 3.413023 3.882274 2.507590 2.659960 15 H 3.808665 3.583177 4.416115 2.783332 2.495260 16 H 4.402051 4.233962 4.594496 3.487858 3.729388 11 12 13 14 15 11 H 0.000000 12 C 2.135511 0.000000 13 H 2.490245 1.078874 0.000000 14 C 3.245099 1.318110 2.076517 0.000000 15 H 3.595224 2.100859 3.050628 1.075541 0.000000 16 H 4.140622 2.096587 2.424418 1.073669 1.817256 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 2.875500 -0.293181 0.173223 2 1 0 2.822252 -1.358573 0.025796 3 1 0 3.800632 0.070075 0.579720 4 6 0 1.870448 0.508683 -0.118289 5 1 0 1.962400 1.568122 0.052627 6 6 0 0.530409 0.040013 -0.622721 7 1 0 0.162248 0.710662 -1.390469 8 1 0 0.611963 -0.945979 -1.070157 9 6 0 -0.500966 -0.008180 0.531698 10 1 0 -0.583071 0.973960 0.987315 11 1 0 -0.117773 -0.680816 1.295368 12 6 0 -1.839322 -0.486148 0.046857 13 1 0 -1.864139 -1.516944 -0.270651 14 6 0 -2.932127 0.247147 -0.027116 15 1 0 -2.956625 1.277628 0.279962 16 1 0 -3.861533 -0.148137 -0.391424 --------------------------------------------------------------------- Rotational constants (GHZ): 14.9068822 1.4010040 1.3843348 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 213.8632957140 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= 9.22D-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_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978367 0.206845 -0.000502 -0.003740 Ang= 23.88 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=4722539. 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) = -231.691896873 A.U. after 12 cycles NFock= 12 Conv=0.99D-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 -0.000094533 0.000037559 0.000159539 2 1 -0.001858840 -0.000934804 -0.000629012 3 1 -0.001361757 -0.000736445 0.000162250 4 6 0.004508499 0.001295416 0.002170330 5 1 0.000427773 0.000472260 0.000096904 6 6 -0.002075400 0.002471864 0.000779013 7 1 -0.000676411 -0.000554005 -0.000242590 8 1 0.001289245 -0.000860910 0.000806824 9 6 0.003304685 -0.004188991 0.001106036 10 1 -0.001449336 0.000838131 -0.000542210 11 1 -0.001334967 0.000495940 -0.000451633 12 6 -0.001820352 0.001179095 -0.005127340 13 1 -0.001301294 -0.001053632 -0.000551894 14 6 0.000810301 -0.000078501 0.000376580 15 1 0.001225969 0.000421510 0.001334551 16 1 0.000406418 0.001195513 0.000552653 ------------------------------------------------------------------- Cartesian Forces: Max 0.005127340 RMS 0.001610543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003727881 RMS 0.001243308 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= -1.32D-03 DEPred=-1.39D-03 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 8.98D-01 DXNew= 2.4000D+00 2.6954D+00 Trust test= 9.49D-01 RLast= 8.98D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.00238 0.00338 0.01272 0.01452 Eigenvalues --- 0.02663 0.02682 0.02769 0.02947 0.04071 Eigenvalues --- 0.04205 0.05367 0.05407 0.08839 0.09045 Eigenvalues --- 0.12622 0.12638 0.15484 0.15972 0.16000 Eigenvalues --- 0.16001 0.16011 0.16508 0.21272 0.21925 Eigenvalues --- 0.22434 0.23783 0.27815 0.28741 0.31122 Eigenvalues --- 0.36883 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37397 0.37442 Eigenvalues --- 0.53933 0.60265 RFO step: Lambda=-7.56932728D-04 EMin= 1.09644163D-03 Quartic linear search produced a step of 0.26657. Iteration 1 RMS(Cart)= 0.10044379 RMS(Int)= 0.00506593 Iteration 2 RMS(Cart)= 0.00761446 RMS(Int)= 0.00006984 Iteration 3 RMS(Cart)= 0.00004754 RMS(Int)= 0.00006359 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03497 -0.00137 0.00000 -0.00313 -0.00313 2.03184 R2 2.02920 -0.00016 0.00003 -0.00050 -0.00047 2.02874 R3 2.49136 -0.00340 0.00006 -0.00162 -0.00156 2.48979 R4 2.03537 -0.00054 0.00003 -0.00084 -0.00080 2.03456 R5 2.84704 0.00224 -0.00186 0.00299 0.00113 2.84817 R6 2.04820 0.00072 -0.00013 0.00168 0.00154 2.04974 R7 2.05192 -0.00066 -0.00056 -0.00244 -0.00300 2.04892 R8 2.92678 0.00322 0.00151 0.00764 0.00915 2.93594 R9 2.05184 -0.00060 -0.00001 -0.00182 -0.00183 2.05000 R10 2.05491 -0.00125 -0.00013 -0.00351 -0.00364 2.05128 R11 2.83756 0.00373 -0.00172 0.01244 0.01072 2.84828 R12 2.03878 -0.00123 -0.00002 -0.00276 -0.00278 2.03600 R13 2.49087 -0.00366 -0.00007 -0.00207 -0.00215 2.48872 R14 2.03248 -0.00054 -0.00011 -0.00092 -0.00103 2.03145 R15 2.02894 -0.00008 0.00003 -0.00054 -0.00051 2.02843 A1 2.01430 0.00208 0.00044 0.01134 0.01170 2.02600 A2 2.13386 -0.00128 -0.00112 -0.00664 -0.00784 2.12602 A3 2.13500 -0.00080 0.00069 -0.00455 -0.00394 2.13106 A4 2.09220 -0.00093 0.00072 0.00045 0.00090 2.09309 A5 2.16868 0.00121 -0.00133 0.00480 0.00319 2.17187 A6 2.02090 -0.00024 0.00026 -0.00280 -0.00282 2.01807 A7 1.92496 -0.00026 0.00151 0.00175 0.00324 1.92821 A8 1.93226 -0.00163 0.00108 -0.01014 -0.00906 1.92319 A9 1.93096 0.00229 -0.00362 0.00263 -0.00100 1.92996 A10 1.87077 0.00085 0.00125 0.00803 0.00929 1.88005 A11 1.89762 -0.00140 -0.00042 -0.00392 -0.00434 1.89328 A12 1.90594 0.00011 0.00035 0.00188 0.00222 1.90816 A13 1.91238 -0.00028 0.00093 -0.00392 -0.00303 1.90935 A14 1.88393 -0.00016 -0.00218 0.00349 0.00132 1.88525 A15 1.94204 0.00126 -0.00197 -0.00090 -0.00289 1.93915 A16 1.86657 0.00080 0.00054 0.00976 0.01031 1.87687 A17 1.93480 -0.00111 0.00075 -0.00839 -0.00766 1.92714 A18 1.92192 -0.00051 0.00197 0.00066 0.00262 1.92454 A19 2.00386 0.00214 -0.00016 0.01153 0.01133 2.01519 A20 2.18951 -0.00179 0.00027 -0.00963 -0.00941 2.18010 A21 2.08972 -0.00035 -0.00014 -0.00205 -0.00223 2.08749 A22 2.13634 -0.00152 -0.00029 -0.00728 -0.00759 2.12875 A23 2.13164 -0.00057 0.00009 -0.00372 -0.00365 2.12799 A24 2.01517 0.00210 0.00020 0.01108 0.01127 2.02644 D1 3.13236 0.00063 -0.00587 0.02942 0.02357 -3.12725 D2 0.05025 -0.00006 0.00538 -0.02208 -0.01673 0.03353 D3 -0.00212 -0.00017 -0.00090 0.00203 0.00115 -0.00097 D4 -3.08423 -0.00087 0.01034 -0.04948 -0.03915 -3.12338 D5 -2.44919 0.00069 0.07733 0.13064 0.20796 -2.24123 D6 -0.38161 0.00056 0.08048 0.13534 0.21580 -0.16580 D7 1.73383 0.00113 0.07922 0.13269 0.21192 1.94574 D8 0.74968 0.00005 0.08815 0.08095 0.16911 0.91880 D9 2.81727 -0.00009 0.09130 0.08565 0.17696 2.99423 D10 -1.35048 0.00049 0.09004 0.08301 0.17307 -1.17741 D11 1.00504 0.00069 0.00004 0.00863 0.00866 1.01370 D12 -1.02166 -0.00003 0.00011 -0.00281 -0.00270 -1.02436 D13 -3.13231 -0.00006 0.00031 -0.00534 -0.00502 -3.13733 D14 -1.11138 0.00048 0.00073 0.00735 0.00807 -1.10332 D15 -3.13808 -0.00023 0.00080 -0.00409 -0.00329 -3.14138 D16 1.03446 -0.00027 0.00100 -0.00661 -0.00562 1.02884 D17 3.13598 0.00020 -0.00073 -0.00109 -0.00183 3.13415 D18 1.10928 -0.00052 -0.00066 -0.01253 -0.01319 1.09609 D19 -1.00137 -0.00055 -0.00046 -0.01506 -0.01551 -1.01688 D20 1.17444 -0.00009 0.04535 -0.04097 0.00434 1.17878 D21 -1.95218 0.00014 0.04928 -0.02884 0.02044 -1.93174 D22 -2.97582 -0.00034 0.04570 -0.05248 -0.00679 -2.98261 D23 0.18074 -0.00012 0.04963 -0.04036 0.00931 0.19005 D24 -0.91377 -0.00037 0.04804 -0.04519 0.00284 -0.91094 D25 2.24279 -0.00015 0.05197 -0.03306 0.01893 2.26173 D26 -0.01870 -0.00014 -0.00933 -0.00552 -0.01483 -0.03352 D27 3.13189 -0.00044 -0.00542 -0.01683 -0.02222 3.10967 D28 3.13855 0.00007 -0.00523 0.00705 0.00179 3.14034 D29 0.00595 -0.00023 -0.00131 -0.00426 -0.00561 0.00034 Item Value Threshold Converged? Maximum Force 0.003728 0.000450 NO RMS Force 0.001243 0.000300 NO Maximum Displacement 0.326165 0.001800 NO RMS Displacement 0.103654 0.001200 NO Predicted change in Energy=-5.761568D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.789300 5.162351 -0.451667 2 1 0 5.104284 6.170535 -0.652700 3 1 0 5.245358 4.685348 0.395098 4 6 0 3.883993 4.556685 -1.192953 5 1 0 3.581308 3.550954 -0.956207 6 6 0 3.227159 5.167029 -2.404424 7 1 0 2.147779 5.089957 -2.330139 8 1 0 3.478692 6.219243 -2.476260 9 6 0 3.684847 4.439362 -3.698561 10 1 0 3.440473 3.385014 -3.624684 11 1 0 4.765214 4.520809 -3.765330 12 6 0 3.039216 5.044506 -4.918705 13 1 0 3.349622 6.048257 -5.157303 14 6 0 2.127025 4.451812 -5.661028 15 1 0 1.790330 3.451262 -5.458176 16 1 0 1.677442 4.939485 -6.504968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075204 0.000000 3 H 1.073560 1.823065 0.000000 4 C 1.317543 2.094158 2.095657 0.000000 5 H 2.076152 3.045288 2.425271 1.076643 0.000000 6 C 2.500714 2.756657 3.484605 1.507187 2.198739 7 H 3.242150 3.566843 4.145555 2.142898 2.512215 8 H 2.633191 2.443418 3.703869 2.138982 3.072598 9 C 3.504976 3.780084 4.387910 2.516247 2.884527 10 H 3.878956 4.400009 4.594249 2.735478 2.677338 11 H 3.375280 3.539071 4.191273 2.719368 3.198972 12 C 4.799074 4.871472 5.764769 3.851343 4.269186 13 H 5.000051 4.835828 6.023329 4.269240 4.892791 14 C 5.893218 6.074654 6.815805 4.802252 5.006178 15 H 6.081676 6.439669 6.908039 4.878269 4.846159 16 H 6.809977 6.892588 7.772099 5.764799 6.028389 6 7 8 9 10 6 C 0.000000 7 H 1.084675 0.000000 8 H 1.084243 1.751561 0.000000 9 C 1.553631 2.158340 2.168985 0.000000 10 H 2.170280 2.500747 3.058298 1.084815 0.000000 11 H 2.152970 3.038860 2.490284 1.085489 1.750643 12 C 2.524271 2.738138 2.745666 1.507245 2.142291 13 H 2.893078 3.218015 2.689588 2.197464 3.074092 14 C 3.511025 3.391531 3.885043 2.505641 2.647622 15 H 3.785992 3.549325 4.405009 2.767992 2.467601 16 H 4.389517 4.203934 4.594863 3.486505 3.717620 11 12 13 14 15 11 H 0.000000 12 C 2.140935 0.000000 13 H 2.504913 1.077404 0.000000 14 C 3.249381 1.316974 2.072950 0.000000 15 H 3.586028 2.095035 3.044060 1.074995 0.000000 16 H 4.149126 2.093248 2.416974 1.073399 1.822999 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 2.932014 -0.240164 0.135518 2 1 0 2.935594 -1.312356 0.055171 3 1 0 3.855284 0.213187 0.443052 4 6 0 1.860513 0.473692 -0.144148 5 1 0 1.894705 1.546952 -0.066006 6 6 0 0.533103 -0.107805 -0.558221 7 1 0 0.180373 0.362809 -1.469607 8 1 0 0.634073 -1.169643 -0.752867 9 6 0 -0.530092 0.112496 0.553018 10 1 0 -0.626566 1.174163 0.753969 11 1 0 -0.169771 -0.360831 1.460993 12 6 0 -1.861513 -0.470129 0.153451 13 1 0 -1.894566 -1.544738 0.083300 14 6 0 -2.935756 0.234161 -0.137065 15 1 0 -2.945520 1.307539 -0.078929 16 1 0 -3.853220 -0.230592 -0.444393 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4782824 1.3801182 1.3643419 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 213.4498671269 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= 9.20D-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_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995209 0.097758 0.000841 -0.001345 Ang= 11.22 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=4722318. 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) = -231.692428225 A.U. after 13 cycles NFock= 13 Conv=0.18D-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 -0.001361350 -0.000410184 0.000253623 2 1 0.000070943 -0.000509473 -0.000486746 3 1 -0.000142450 -0.000445913 -0.000317089 4 6 0.000798493 0.002321284 0.002702255 5 1 0.000590038 -0.000226898 -0.000113834 6 6 0.000726782 -0.000972876 -0.001099569 7 1 -0.000264646 -0.000348915 0.000310011 8 1 0.000248439 0.000221898 0.000182818 9 6 0.000460850 0.000054454 0.000124140 10 1 -0.000677550 0.000223202 -0.000359282 11 1 -0.000152773 0.000062283 -0.000545050 12 6 -0.001186727 -0.000021187 -0.001330612 13 1 -0.000220204 -0.000289478 0.000123486 14 6 0.000472567 -0.000001791 0.000324219 15 1 0.000281088 0.000192692 0.000359158 16 1 0.000356502 0.000150902 -0.000127529 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702255 RMS 0.000722025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002656904 RMS 0.000614818 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -5.31D-04 DEPred=-5.76D-04 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 4.80D-01 DXNew= 4.0363D+00 1.4406D+00 Trust test= 9.22D-01 RLast= 4.80D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00238 0.00304 0.01267 0.01524 Eigenvalues --- 0.02676 0.02685 0.02749 0.03182 0.04008 Eigenvalues --- 0.04249 0.05250 0.05443 0.08775 0.08974 Eigenvalues --- 0.12554 0.12614 0.14277 0.15979 0.16000 Eigenvalues --- 0.16005 0.16057 0.16504 0.20630 0.22040 Eigenvalues --- 0.22192 0.23413 0.27389 0.28254 0.30238 Eigenvalues --- 0.36804 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37234 0.37249 0.37266 0.37408 Eigenvalues --- 0.53978 0.56522 RFO step: Lambda=-1.96583621D-04 EMin= 1.68492670D-03 Quartic linear search produced a step of 0.13897. Iteration 1 RMS(Cart)= 0.02441259 RMS(Int)= 0.00021114 Iteration 2 RMS(Cart)= 0.00037919 RMS(Int)= 0.00002227 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00002227 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03184 -0.00037 -0.00044 -0.00125 -0.00169 2.03016 R2 2.02874 -0.00011 -0.00007 -0.00045 -0.00052 2.02822 R3 2.48979 -0.00192 -0.00022 -0.00252 -0.00274 2.48705 R4 2.03456 0.00002 -0.00011 0.00000 -0.00011 2.03445 R5 2.84817 0.00132 0.00016 0.00538 0.00553 2.85371 R6 2.04974 0.00031 0.00021 0.00062 0.00084 2.05057 R7 2.04892 0.00026 -0.00042 0.00031 -0.00010 2.04882 R8 2.93594 0.00082 0.00127 0.00262 0.00389 2.93982 R9 2.05000 -0.00009 -0.00025 -0.00069 -0.00094 2.04906 R10 2.05128 -0.00011 -0.00051 -0.00084 -0.00134 2.04993 R11 2.84828 0.00067 0.00149 0.00368 0.00517 2.85345 R12 2.03600 -0.00036 -0.00039 -0.00127 -0.00166 2.03434 R13 2.48872 -0.00124 -0.00030 -0.00106 -0.00135 2.48737 R14 2.03145 -0.00020 -0.00014 -0.00067 -0.00081 2.03064 R15 2.02843 0.00002 -0.00007 -0.00008 -0.00015 2.02828 A1 2.02600 0.00055 0.00163 0.00485 0.00640 2.03240 A2 2.12602 -0.00009 -0.00109 -0.00081 -0.00198 2.12404 A3 2.13106 -0.00046 -0.00055 -0.00372 -0.00435 2.12672 A4 2.09309 -0.00089 0.00012 -0.00454 -0.00446 2.08864 A5 2.17187 0.00120 0.00044 0.00519 0.00558 2.17745 A6 2.01807 -0.00032 -0.00039 -0.00090 -0.00133 2.01674 A7 1.92821 -0.00102 0.00045 -0.00783 -0.00738 1.92083 A8 1.92319 -0.00091 -0.00126 -0.00375 -0.00505 1.91815 A9 1.92996 0.00266 -0.00014 0.01325 0.01312 1.94308 A10 1.88005 0.00049 0.00129 0.00108 0.00235 1.88241 A11 1.89328 -0.00075 -0.00060 -0.00340 -0.00397 1.88931 A12 1.90816 -0.00053 0.00031 0.00037 0.00068 1.90883 A13 1.90935 -0.00014 -0.00042 -0.00103 -0.00146 1.90789 A14 1.88525 0.00009 0.00018 0.00500 0.00518 1.89043 A15 1.93915 0.00093 -0.00040 0.00317 0.00276 1.94190 A16 1.87687 0.00032 0.00143 0.00439 0.00581 1.88268 A17 1.92714 -0.00069 -0.00106 -0.00806 -0.00914 1.91800 A18 1.92454 -0.00052 0.00036 -0.00315 -0.00280 1.92174 A19 2.01519 0.00023 0.00157 0.00266 0.00420 2.01939 A20 2.18010 -0.00038 -0.00131 -0.00339 -0.00473 2.17537 A21 2.08749 0.00015 -0.00031 0.00116 0.00082 2.08831 A22 2.12875 -0.00040 -0.00105 -0.00306 -0.00412 2.12463 A23 2.12799 -0.00010 -0.00051 -0.00130 -0.00181 2.12618 A24 2.02644 0.00050 0.00157 0.00435 0.00591 2.03235 D1 -3.12725 -0.00055 0.00328 -0.02788 -0.02459 3.13135 D2 0.03353 -0.00034 -0.00232 -0.01156 -0.01390 0.01963 D3 -0.00097 0.00010 0.00016 -0.00196 -0.00179 -0.00276 D4 -3.12338 0.00031 -0.00544 0.01435 0.00890 -3.11447 D5 -2.24123 0.00023 0.02890 0.00703 0.03590 -2.20533 D6 -0.16580 -0.00037 0.02999 0.00110 0.03110 -0.13471 D7 1.94574 0.00011 0.02945 0.00776 0.03721 1.98295 D8 0.91880 0.00044 0.02350 0.02274 0.04623 0.96503 D9 2.99423 -0.00017 0.02459 0.01682 0.04143 3.03566 D10 -1.17741 0.00031 0.02405 0.02348 0.04754 -1.12987 D11 1.01370 0.00012 0.00120 0.00551 0.00670 1.02040 D12 -1.02436 -0.00024 -0.00037 -0.00196 -0.00234 -1.02670 D13 -3.13733 -0.00022 -0.00070 -0.00325 -0.00396 -3.14129 D14 -1.10332 0.00022 0.00112 0.00915 0.01028 -1.09304 D15 -3.14138 -0.00014 -0.00046 0.00169 0.00123 -3.14014 D16 1.02884 -0.00013 -0.00078 0.00040 -0.00038 1.02846 D17 3.13415 0.00035 -0.00025 0.00958 0.00933 -3.13970 D18 1.09609 -0.00001 -0.00183 0.00211 0.00029 1.09638 D19 -1.01688 0.00001 -0.00216 0.00082 -0.00133 -1.01821 D20 1.17878 0.00009 0.00060 -0.03071 -0.03011 1.14867 D21 -1.93174 -0.00009 0.00284 -0.04710 -0.04427 -1.97601 D22 -2.98261 0.00007 -0.00094 -0.03537 -0.03631 -3.01893 D23 0.19005 -0.00011 0.00129 -0.05177 -0.05048 0.13958 D24 -0.91094 -0.00028 0.00039 -0.03695 -0.03655 -0.94749 D25 2.26173 -0.00046 0.00263 -0.05335 -0.05071 2.21102 D26 -0.03352 0.00016 -0.00206 0.01255 0.01049 -0.02303 D27 3.10967 0.00033 -0.00309 0.01848 0.01539 3.12506 D28 3.14034 -0.00002 0.00025 -0.00449 -0.00424 3.13609 D29 0.00034 0.00014 -0.00078 0.00144 0.00066 0.00100 Item Value Threshold Converged? Maximum Force 0.002657 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.068150 0.001800 NO RMS Displacement 0.024329 0.001200 NO Predicted change in Energy=-1.086803D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.784053 5.168227 -0.426939 2 1 0 5.099433 6.176499 -0.622055 3 1 0 5.236680 4.680251 0.415055 4 6 0 3.895918 4.562301 -1.185997 5 1 0 3.610423 3.547815 -0.966125 6 6 0 3.243838 5.173150 -2.403414 7 1 0 2.163909 5.110177 -2.318157 8 1 0 3.510810 6.221282 -2.478300 9 6 0 3.673528 4.437048 -3.704831 10 1 0 3.404410 3.389343 -3.629788 11 1 0 4.753206 4.498096 -3.790341 12 6 0 3.021014 5.049294 -4.921148 13 1 0 3.318604 6.057586 -5.152871 14 6 0 2.126742 4.444865 -5.674459 15 1 0 1.809191 3.437511 -5.476746 16 1 0 1.680285 4.929166 -6.521892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074312 0.000000 3 H 1.073287 1.825703 0.000000 4 C 1.316092 2.090961 2.091631 0.000000 5 H 2.072164 3.040644 2.415529 1.076584 0.000000 6 C 2.505741 2.761012 3.486852 1.510116 2.200431 7 H 3.231908 3.554027 4.134876 2.140516 2.522175 8 H 2.634037 2.443640 3.704714 2.137890 3.073113 9 C 3.537296 3.816072 4.413168 2.531733 2.880144 10 H 3.914854 4.437094 4.624328 2.754909 2.676314 11 H 3.429649 3.602075 4.237013 2.742567 3.191423 12 C 4.829116 4.906385 5.789682 3.867036 4.271305 13 H 5.027219 4.869680 6.047963 4.278465 4.890087 14 C 5.926299 6.112466 6.841732 4.825979 5.017411 15 H 6.111116 6.472695 6.928593 4.902052 4.858221 16 H 6.843900 6.932135 7.799432 5.789248 6.041532 6 7 8 9 10 6 C 0.000000 7 H 1.085117 0.000000 8 H 1.084188 1.753379 0.000000 9 C 1.555688 2.157525 2.171254 0.000000 10 H 2.170655 2.494090 3.058941 1.084316 0.000000 11 H 2.158114 3.040794 2.496872 1.084779 1.753386 12 C 2.530607 2.741148 2.753355 1.509981 2.137765 13 H 2.889175 3.204139 2.686460 2.202029 3.073543 14 C 3.532427 3.421810 3.909825 2.504404 2.631966 15 H 3.809990 3.591702 4.431204 2.759440 2.440963 16 H 4.412039 4.235333 4.622880 3.485832 3.702422 11 12 13 14 15 11 H 0.000000 12 C 2.140802 0.000000 13 H 2.519242 1.076526 0.000000 14 C 3.232809 1.316258 2.072066 0.000000 15 H 3.554720 2.091662 3.041056 1.074566 0.000000 16 H 4.134010 2.091499 2.414879 1.073319 1.825919 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 2.952395 -0.225756 0.139907 2 1 0 2.963113 -1.299853 0.121264 3 1 0 3.868160 0.256575 0.423944 4 6 0 1.870581 0.460368 -0.161774 5 1 0 1.893720 1.536013 -0.123236 6 6 0 0.540924 -0.149492 -0.536653 7 1 0 0.199732 0.255237 -1.483892 8 1 0 0.646428 -1.222323 -0.652257 9 6 0 -0.542199 0.149439 0.539288 10 1 0 -0.648354 1.222558 0.652817 11 1 0 -0.201468 -0.253469 1.487081 12 6 0 -1.870914 -0.461373 0.163163 13 1 0 -1.900735 -1.537266 0.141370 14 6 0 -2.949696 0.226356 -0.146338 15 1 0 -2.958796 1.300771 -0.130791 16 1 0 -3.868347 -0.255500 -0.421854 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7487740 1.3664685 1.3498737 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 213.0897881723 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= 9.25D-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_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999575 0.029134 0.000648 -0.000331 Ang= 3.34 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=4722318. 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) = -231.692513167 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 0.000265408 -0.000356490 -0.000625314 2 1 -0.000009974 0.000366204 0.000427007 3 1 -0.000165285 0.000242111 0.000263829 4 6 0.000226678 -0.000093040 -0.001088640 5 1 -0.000393398 -0.000108256 0.000194285 6 6 0.000649111 -0.000955915 -0.000235997 7 1 -0.000170872 0.000165770 0.000085796 8 1 -0.000110966 0.000370802 -0.000104189 9 6 -0.001033498 0.001172481 0.000764040 10 1 0.000144958 -0.000285133 0.000046643 11 1 0.000358514 -0.000096332 -0.000144077 12 6 0.000225112 -0.000737633 0.000220497 13 1 0.000034294 0.000296367 0.000324667 14 6 0.000425676 0.000157288 0.000014786 15 1 -0.000300127 0.000019423 -0.000101026 16 1 -0.000145632 -0.000157649 -0.000042306 ------------------------------------------------------------------- Cartesian Forces: Max 0.001172481 RMS 0.000423470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001160974 RMS 0.000260966 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -8.49D-05 DEPred=-1.09D-04 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 4.0363D+00 4.5142D-01 Trust test= 7.82D-01 RLast= 1.50D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00238 0.00263 0.01261 0.01535 Eigenvalues --- 0.02680 0.02691 0.02717 0.03529 0.04166 Eigenvalues --- 0.04205 0.05332 0.05436 0.08833 0.08990 Eigenvalues --- 0.12600 0.12706 0.15270 0.15982 0.16000 Eigenvalues --- 0.16004 0.16107 0.16543 0.21350 0.22010 Eigenvalues --- 0.22122 0.23033 0.27640 0.28896 0.31968 Eigenvalues --- 0.37061 0.37162 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37243 0.37284 0.37557 Eigenvalues --- 0.54007 0.56730 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.11892889D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83292 0.16708 Iteration 1 RMS(Cart)= 0.01087701 RMS(Int)= 0.00005536 Iteration 2 RMS(Cart)= 0.00007736 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03016 0.00026 0.00028 0.00029 0.00057 2.03072 R2 2.02822 0.00003 0.00009 -0.00006 0.00003 2.02825 R3 2.48705 0.00021 0.00046 -0.00046 0.00000 2.48705 R4 2.03445 0.00025 0.00002 0.00060 0.00062 2.03507 R5 2.85371 -0.00072 -0.00092 -0.00086 -0.00178 2.85192 R6 2.05057 0.00017 -0.00014 0.00056 0.00042 2.05100 R7 2.04882 0.00034 0.00002 0.00088 0.00090 2.04972 R8 2.93982 -0.00116 -0.00065 -0.00263 -0.00328 2.93655 R9 2.04906 0.00024 0.00016 0.00040 0.00056 2.04962 R10 2.04993 0.00036 0.00022 0.00065 0.00088 2.05081 R11 2.85345 -0.00061 -0.00086 -0.00118 -0.00204 2.85141 R12 2.03434 0.00022 0.00028 0.00017 0.00045 2.03479 R13 2.48737 0.00008 0.00023 -0.00022 0.00000 2.48737 R14 2.03064 0.00005 0.00014 -0.00007 0.00006 2.03070 R15 2.02828 0.00002 0.00003 0.00004 0.00007 2.02835 A1 2.03240 -0.00032 -0.00107 -0.00045 -0.00153 2.03087 A2 2.12404 0.00032 0.00033 0.00147 0.00178 2.12582 A3 2.12672 0.00001 0.00073 -0.00096 -0.00025 2.12647 A4 2.08864 0.00009 0.00074 -0.00067 0.00006 2.08870 A5 2.17745 0.00001 -0.00093 0.00160 0.00064 2.17810 A6 2.01674 -0.00009 0.00022 -0.00066 -0.00046 2.01628 A7 1.92083 0.00005 0.00123 -0.00244 -0.00121 1.91962 A8 1.91815 0.00022 0.00084 0.00062 0.00147 1.91962 A9 1.94308 -0.00036 -0.00219 0.00246 0.00026 1.94334 A10 1.88241 -0.00016 -0.00039 -0.00099 -0.00138 1.88103 A11 1.88931 0.00019 0.00066 -0.00027 0.00039 1.88969 A12 1.90883 0.00007 -0.00011 0.00051 0.00040 1.90923 A13 1.90789 0.00007 0.00024 0.00100 0.00125 1.90913 A14 1.89043 0.00008 -0.00087 0.00119 0.00032 1.89076 A15 1.94190 -0.00007 -0.00046 0.00078 0.00032 1.94222 A16 1.88268 -0.00011 -0.00097 -0.00013 -0.00110 1.88159 A17 1.91800 0.00010 0.00153 -0.00086 0.00067 1.91867 A18 1.92174 -0.00008 0.00047 -0.00196 -0.00150 1.92025 A19 2.01939 -0.00048 -0.00070 -0.00181 -0.00251 2.01688 A20 2.17537 0.00040 0.00079 0.00074 0.00154 2.17691 A21 2.08831 0.00008 -0.00014 0.00105 0.00092 2.08922 A22 2.12463 0.00021 0.00069 0.00033 0.00101 2.12565 A23 2.12618 0.00011 0.00030 0.00031 0.00061 2.12679 A24 2.03235 -0.00033 -0.00099 -0.00062 -0.00161 2.03074 D1 3.13135 0.00047 0.00411 0.00981 0.01392 -3.13792 D2 0.01963 0.00019 0.00232 -0.00166 0.00066 0.02029 D3 -0.00276 -0.00017 0.00030 -0.00109 -0.00079 -0.00355 D4 -3.11447 -0.00045 -0.00149 -0.01256 -0.01405 -3.12852 D5 -2.20533 0.00018 -0.00600 0.02972 0.02373 -2.18161 D6 -0.13471 0.00015 -0.00520 0.02739 0.02220 -0.11251 D7 1.98295 0.00015 -0.00622 0.03009 0.02387 2.00682 D8 0.96503 -0.00010 -0.00772 0.01867 0.01095 0.97598 D9 3.03566 -0.00013 -0.00692 0.01635 0.00942 3.04508 D10 -1.12987 -0.00013 -0.00794 0.01904 0.01110 -1.11877 D11 1.02040 -0.00011 -0.00112 -0.00095 -0.00207 1.01833 D12 -1.02670 -0.00006 0.00039 -0.00203 -0.00163 -1.02834 D13 -3.14129 0.00003 0.00066 -0.00085 -0.00019 -3.14148 D14 -1.09304 -0.00006 -0.00172 0.00073 -0.00099 -1.09403 D15 -3.14014 -0.00001 -0.00021 -0.00034 -0.00055 -3.14069 D16 1.02846 0.00007 0.00006 0.00083 0.00090 1.02935 D17 -3.13970 -0.00002 -0.00156 0.00178 0.00022 -3.13948 D18 1.09638 0.00003 -0.00005 0.00071 0.00066 1.09703 D19 -1.01821 0.00011 0.00022 0.00188 0.00210 -1.01611 D20 1.14867 -0.00013 0.00503 -0.02474 -0.01971 1.12896 D21 -1.97601 -0.00004 0.00740 -0.02388 -0.01648 -1.99249 D22 -3.01893 -0.00001 0.00607 -0.02355 -0.01748 -3.03641 D23 0.13958 0.00007 0.00843 -0.02268 -0.01425 0.12533 D24 -0.94749 -0.00013 0.00611 -0.02544 -0.01933 -0.96682 D25 2.21102 -0.00005 0.00847 -0.02457 -0.01610 2.19491 D26 -0.02303 0.00010 -0.00175 0.00439 0.00264 -0.02039 D27 3.12506 -0.00007 -0.00257 0.00171 -0.00087 3.12419 D28 3.13609 0.00019 0.00071 0.00532 0.00603 -3.14106 D29 0.00100 0.00002 -0.00011 0.00263 0.00252 0.00352 Item Value Threshold Converged? Maximum Force 0.001161 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.031369 0.001800 NO RMS Displacement 0.010871 0.001200 NO Predicted change in Energy=-2.034303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.783647 5.170297 -0.422422 2 1 0 5.089707 6.184012 -0.605455 3 1 0 5.227904 4.683986 0.424993 4 6 0 3.905863 4.561341 -1.191032 5 1 0 3.621121 3.545675 -0.974034 6 6 0 3.252915 5.174389 -2.405706 7 1 0 2.172873 5.119437 -2.313763 8 1 0 3.525688 6.221224 -2.484605 9 6 0 3.669480 4.433230 -3.706447 10 1 0 3.394752 3.386901 -3.628317 11 1 0 4.749451 4.486788 -3.798890 12 6 0 3.016007 5.047401 -4.919932 13 1 0 3.307793 6.059729 -5.142351 14 6 0 2.126144 4.443417 -5.678805 15 1 0 1.810374 3.434272 -5.487279 16 1 0 1.678325 4.930510 -6.523962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074613 0.000000 3 H 1.073301 1.825103 0.000000 4 C 1.316090 2.092235 2.091499 0.000000 5 H 2.072472 3.041943 2.415529 1.076913 0.000000 6 C 2.505309 2.762978 3.486249 1.509173 2.199538 7 H 3.224267 3.543947 4.125969 2.138984 2.523692 8 H 2.634294 2.445147 3.704916 2.138475 3.074003 9 C 3.545343 3.833854 4.422710 2.529744 2.873356 10 H 3.922665 4.453583 4.633810 2.753344 2.668646 11 H 3.445126 3.632406 4.255466 2.741920 3.184123 12 C 4.833969 4.920044 5.795929 3.864298 4.265145 13 H 5.024636 4.875868 6.047711 4.267995 4.877859 14 C 5.934664 6.127908 6.850923 4.829225 5.017546 15 H 6.124289 6.492096 6.942353 4.911120 4.864216 16 H 6.850497 6.945324 7.806937 5.791231 6.041020 6 7 8 9 10 6 C 0.000000 7 H 1.085340 0.000000 8 H 1.084663 1.753063 0.000000 9 C 1.553953 2.156451 2.170367 0.000000 10 H 2.170256 2.494539 3.059184 1.084613 0.000000 11 H 2.157169 3.040494 2.496639 1.085243 1.753299 12 C 2.528554 2.740106 2.751082 1.508900 2.137517 13 H 2.876815 3.189530 2.671548 2.199576 3.073088 14 C 3.537953 3.432593 3.914362 2.504433 2.632507 15 H 3.821652 3.611425 4.441335 2.761441 2.442998 16 H 4.415749 4.243353 4.625483 3.485739 3.703189 11 12 13 14 15 11 H 0.000000 12 C 2.139124 0.000000 13 H 2.521390 1.076762 0.000000 14 C 3.227647 1.316260 2.072811 0.000000 15 H 3.549172 2.092276 3.042082 1.074600 0.000000 16 H 4.129736 2.091881 2.416434 1.073356 1.825069 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 2.957232 -0.219587 0.141525 2 1 0 2.976998 -1.294016 0.139472 3 1 0 3.874439 0.273430 0.401606 4 6 0 1.869593 0.454646 -0.165953 5 1 0 1.889158 1.531337 -0.156168 6 6 0 0.542830 -0.168408 -0.525268 7 1 0 0.207618 0.202435 -1.488633 8 1 0 0.647898 -1.245149 -0.603260 9 6 0 -0.545108 0.168587 0.531897 10 1 0 -0.651603 1.245253 0.608267 11 1 0 -0.210481 -0.201018 1.495831 12 6 0 -1.870901 -0.455154 0.171342 13 1 0 -1.892974 -1.531690 0.170712 14 6 0 -2.953888 0.219603 -0.151742 15 1 0 -2.969262 1.294038 -0.162650 16 1 0 -3.870334 -0.272731 -0.415988 --------------------------------------------------------------------- Rotational constants (GHZ): 15.8827724 1.3642218 1.3470434 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 213.0911230182 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= 9.20D-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_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.014236 0.000121 -0.000316 Ang= 1.63 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=4722236. 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) = -231.692532738 A.U. after 9 cycles NFock= 9 Conv=0.81D-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 -0.000235875 0.000065333 0.000127515 2 1 0.000168730 -0.000035729 -0.000022472 3 1 0.000143555 0.000022013 0.000003303 4 6 -0.000203618 0.000143328 -0.000136363 5 1 0.000036602 -0.000038721 -0.000086359 6 6 0.000343176 -0.000525691 -0.000296010 7 1 -0.000126430 0.000087462 0.000076812 8 1 -0.000041123 0.000042745 0.000030101 9 6 -0.000309080 0.000497950 0.000358643 10 1 0.000115280 -0.000092314 0.000061580 11 1 0.000163401 -0.000095239 -0.000041918 12 6 -0.000187470 -0.000269582 0.000009255 13 1 0.000060716 0.000075973 -0.000024941 14 6 0.000145284 0.000213948 0.000044081 15 1 -0.000041884 -0.000034800 -0.000073311 16 1 -0.000031264 -0.000056676 -0.000029916 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525691 RMS 0.000174976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390922 RMS 0.000088764 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.96D-05 DEPred=-2.03D-05 R= 9.62D-01 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 4.0363D+00 1.9599D-01 Trust test= 9.62D-01 RLast= 6.53D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00166 0.00236 0.00239 0.01260 0.01566 Eigenvalues --- 0.02684 0.02706 0.02718 0.04019 0.04154 Eigenvalues --- 0.04529 0.05293 0.05412 0.08760 0.09053 Eigenvalues --- 0.12599 0.12664 0.14885 0.15976 0.15992 Eigenvalues --- 0.16000 0.16110 0.16499 0.20965 0.21927 Eigenvalues --- 0.22112 0.22679 0.27750 0.28640 0.30924 Eigenvalues --- 0.36690 0.37083 0.37223 0.37230 0.37230 Eigenvalues --- 0.37232 0.37235 0.37244 0.37384 0.37418 Eigenvalues --- 0.54073 0.56793 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.36443839D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95660 0.03655 0.00685 Iteration 1 RMS(Cart)= 0.00455110 RMS(Int)= 0.00000875 Iteration 2 RMS(Cart)= 0.00001289 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03072 0.00002 -0.00001 0.00011 0.00010 2.03082 R2 2.02825 0.00005 0.00000 0.00014 0.00015 2.02839 R3 2.48705 0.00014 0.00002 0.00015 0.00017 2.48722 R4 2.03507 0.00001 -0.00003 0.00008 0.00005 2.03512 R5 2.85192 -0.00019 0.00004 -0.00064 -0.00060 2.85132 R6 2.05100 0.00013 -0.00002 0.00035 0.00033 2.05133 R7 2.04972 0.00003 -0.00004 0.00022 0.00018 2.04990 R8 2.93655 -0.00039 0.00012 -0.00169 -0.00157 2.93497 R9 2.04962 0.00006 -0.00002 0.00024 0.00022 2.04984 R10 2.05081 0.00016 -0.00003 0.00053 0.00050 2.05131 R11 2.85141 0.00005 0.00005 -0.00007 -0.00001 2.85139 R12 2.03479 0.00009 -0.00001 0.00028 0.00028 2.03506 R13 2.48737 -0.00007 0.00001 -0.00023 -0.00022 2.48715 R14 2.03070 0.00003 0.00000 0.00007 0.00007 2.03077 R15 2.02835 0.00001 0.00000 0.00005 0.00005 2.02840 A1 2.03087 -0.00012 0.00002 -0.00092 -0.00090 2.02997 A2 2.12582 0.00005 -0.00006 0.00055 0.00048 2.12630 A3 2.12647 0.00007 0.00004 0.00040 0.00043 2.12691 A4 2.08870 0.00002 0.00003 -0.00006 -0.00003 2.08867 A5 2.17810 0.00006 -0.00007 0.00031 0.00025 2.17835 A6 2.01628 -0.00008 0.00003 -0.00027 -0.00024 2.01604 A7 1.91962 -0.00003 0.00010 -0.00025 -0.00015 1.91947 A8 1.91962 -0.00001 -0.00003 -0.00012 -0.00015 1.91946 A9 1.94334 -0.00001 -0.00010 0.00031 0.00021 1.94355 A10 1.88103 -0.00005 0.00004 -0.00097 -0.00093 1.88010 A11 1.88969 0.00009 0.00001 0.00091 0.00092 1.89061 A12 1.90923 0.00001 -0.00002 0.00010 0.00008 1.90931 A13 1.90913 -0.00004 -0.00004 0.00025 0.00021 1.90934 A14 1.89076 0.00002 -0.00005 0.00008 0.00003 1.89078 A15 1.94222 0.00008 -0.00003 0.00091 0.00088 1.94310 A16 1.88159 -0.00006 0.00001 -0.00144 -0.00143 1.88016 A17 1.91867 0.00005 0.00003 0.00084 0.00087 1.91954 A18 1.92025 -0.00005 0.00008 -0.00072 -0.00064 1.91961 A19 2.01688 -0.00014 0.00008 -0.00096 -0.00088 2.01601 A20 2.17691 0.00024 -0.00003 0.00136 0.00133 2.17823 A21 2.08922 -0.00010 -0.00005 -0.00038 -0.00043 2.08880 A22 2.12565 0.00006 -0.00002 0.00047 0.00046 2.12610 A23 2.12679 0.00004 -0.00001 0.00032 0.00031 2.12710 A24 2.03074 -0.00010 0.00003 -0.00079 -0.00076 2.02998 D1 -3.13792 -0.00016 -0.00044 -0.00281 -0.00324 -3.14116 D2 0.02029 -0.00010 0.00007 -0.00206 -0.00199 0.01830 D3 -0.00355 0.00005 0.00005 0.00107 0.00112 -0.00243 D4 -3.12852 0.00011 0.00055 0.00182 0.00236 -3.12616 D5 -2.18161 0.00002 -0.00128 -0.00110 -0.00238 -2.18399 D6 -0.11251 -0.00007 -0.00118 -0.00253 -0.00371 -0.11622 D7 2.00682 -0.00007 -0.00129 -0.00228 -0.00357 2.00325 D8 0.97598 0.00008 -0.00079 -0.00039 -0.00118 0.97480 D9 3.04508 -0.00001 -0.00069 -0.00181 -0.00250 3.04258 D10 -1.11877 -0.00001 -0.00081 -0.00156 -0.00237 -1.12114 D11 1.01833 -0.00005 0.00004 -0.00178 -0.00174 1.01659 D12 -1.02834 0.00004 0.00009 -0.00024 -0.00015 -1.02849 D13 -3.14148 0.00004 0.00004 0.00004 0.00007 -3.14140 D14 -1.09403 -0.00006 -0.00003 -0.00226 -0.00229 -1.09631 D15 -3.14069 0.00002 0.00002 -0.00072 -0.00070 -3.14140 D16 1.02935 0.00002 -0.00004 -0.00044 -0.00048 1.02888 D17 -3.13948 -0.00006 -0.00007 -0.00166 -0.00174 -3.14122 D18 1.09703 0.00002 -0.00003 -0.00012 -0.00015 1.09688 D19 -1.01611 0.00002 -0.00008 0.00016 0.00007 -1.01603 D20 1.12896 0.00001 0.00106 -0.00657 -0.00551 1.12345 D21 -1.99249 -0.00003 0.00102 -0.00789 -0.00688 -1.99937 D22 -3.03641 0.00004 0.00101 -0.00508 -0.00408 -3.04048 D23 0.12533 0.00001 0.00096 -0.00640 -0.00544 0.11989 D24 -0.96682 -0.00003 0.00109 -0.00678 -0.00569 -0.97251 D25 2.19491 -0.00007 0.00105 -0.00810 -0.00706 2.18786 D26 -0.02039 0.00000 -0.00019 0.00087 0.00068 -0.01971 D27 3.12419 0.00003 -0.00007 0.00086 0.00079 3.12498 D28 -3.14106 -0.00004 -0.00023 -0.00050 -0.00073 3.14139 D29 0.00352 -0.00001 -0.00011 -0.00051 -0.00062 0.00290 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.014084 0.001800 NO RMS Displacement 0.004551 0.001200 NO Predicted change in Energy=-2.248479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.785646 5.169580 -0.423722 2 1 0 5.096491 6.181369 -0.609629 3 1 0 5.231626 4.682775 0.422602 4 6 0 3.904384 4.562303 -1.189832 5 1 0 3.617460 3.547550 -0.971316 6 6 0 3.251313 5.175127 -2.404158 7 1 0 2.171124 5.121608 -2.311055 8 1 0 3.524453 6.221950 -2.483255 9 6 0 3.666665 4.434050 -3.704340 10 1 0 3.393201 3.387326 -3.625425 11 1 0 4.746855 4.487300 -3.797495 12 6 0 3.013477 5.047509 -4.918328 13 1 0 3.302263 6.061508 -5.137736 14 6 0 2.128876 4.442093 -5.681994 15 1 0 1.816153 3.431162 -5.494732 16 1 0 1.682058 4.929399 -6.527593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074664 0.000000 3 H 1.073378 1.824704 0.000000 4 C 1.316181 2.092637 2.091896 0.000000 5 H 2.072559 3.042261 2.416045 1.076940 0.000000 6 C 2.505261 2.763609 3.486347 1.508854 2.199115 7 H 3.224911 3.546225 4.127000 2.138727 2.522786 8 H 2.634343 2.446103 3.705064 2.138158 3.073602 9 C 3.543385 3.830765 4.420703 2.528974 2.873626 10 H 3.919979 4.450044 4.630822 2.752089 2.668381 11 H 3.442289 3.626927 4.252344 2.741403 3.185271 12 C 4.832905 4.918280 5.794718 3.864043 4.265394 13 H 5.021741 4.872101 6.044890 4.265690 4.876309 14 C 5.936084 6.128679 6.852086 4.831812 5.020616 15 H 6.128224 6.495266 6.945994 4.916539 4.870272 16 H 6.851801 6.946083 7.808038 5.793547 6.043799 6 7 8 9 10 6 C 0.000000 7 H 1.085515 0.000000 8 H 1.084758 1.752686 0.000000 9 C 1.553121 2.156531 2.169761 0.000000 10 H 2.169760 2.495752 3.058901 1.084731 0.000000 11 H 2.156650 3.040764 2.496098 1.085507 1.752692 12 C 2.528618 2.740972 2.751362 1.508892 2.138224 13 H 2.874146 3.186380 2.668591 2.199099 3.073534 14 C 3.541386 3.439006 3.917584 2.505190 2.634489 15 H 3.827891 3.622073 4.446998 2.763274 2.446081 16 H 4.418785 4.249156 4.628367 3.486372 3.705210 11 12 13 14 15 11 H 0.000000 12 C 2.138855 0.000000 13 H 2.522146 1.076908 0.000000 14 C 3.226019 1.316143 2.072573 0.000000 15 H 3.547542 2.092464 3.042153 1.074637 0.000000 16 H 4.128179 2.091974 2.416286 1.073382 1.824691 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 2.956727 -0.219165 0.145038 2 1 0 2.975678 -1.293645 0.151102 3 1 0 3.873489 0.274291 0.406170 4 6 0 1.870105 0.454140 -0.168404 5 1 0 1.890168 1.530882 -0.163649 6 6 0 0.543689 -0.169517 -0.526615 7 1 0 0.209597 0.198145 -1.491783 8 1 0 0.648842 -1.246537 -0.601916 9 6 0 -0.544290 0.169969 0.528485 10 1 0 -0.649728 1.246952 0.603532 11 1 0 -0.210264 -0.197450 1.493760 12 6 0 -1.870397 -0.454191 0.169846 13 1 0 -1.890616 -1.530906 0.167284 14 6 0 -2.955926 0.218745 -0.147983 15 1 0 -2.974295 1.293192 -0.156446 16 1 0 -3.872309 -0.274814 -0.410265 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9028617 1.3638246 1.3466124 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 213.0912307937 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= 9.20D-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_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001057 -0.000002 -0.000032 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535177 A.U. after 9 cycles NFock= 9 Conv=0.46D-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 0.000026808 -0.000041208 -0.000053050 2 1 -0.000015003 -0.000005645 0.000002382 3 1 -0.000009159 0.000009083 0.000009771 4 6 -0.000017425 0.000054088 0.000069883 5 1 0.000011239 -0.000004412 -0.000024133 6 6 0.000036978 -0.000055053 -0.000115631 7 1 -0.000028585 0.000012980 0.000019334 8 1 -0.000006039 -0.000001290 0.000018277 9 6 -0.000006918 0.000079269 0.000091258 10 1 -0.000002719 -0.000014839 -0.000016211 11 1 0.000028285 -0.000013428 -0.000016781 12 6 -0.000027360 -0.000017868 0.000026679 13 1 0.000009805 0.000014214 -0.000001004 14 6 -0.000012886 0.000002388 0.000001290 15 1 -0.000011904 -0.000012869 -0.000003765 16 1 0.000024883 -0.000005410 -0.000008298 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115631 RMS 0.000033479 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000075944 RMS 0.000016612 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -2.44D-06 DEPred=-2.25D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 4.0363D+00 5.2053D-02 Trust test= 1.08D+00 RLast= 1.74D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00164 0.00230 0.00238 0.01253 0.01565 Eigenvalues --- 0.02681 0.02704 0.02727 0.04117 0.04146 Eigenvalues --- 0.04546 0.05277 0.05411 0.08556 0.09071 Eigenvalues --- 0.12633 0.12673 0.14835 0.15982 0.16000 Eigenvalues --- 0.16070 0.16111 0.16449 0.20617 0.21906 Eigenvalues --- 0.22161 0.22794 0.27430 0.28436 0.30567 Eigenvalues --- 0.36509 0.37081 0.37222 0.37230 0.37231 Eigenvalues --- 0.37232 0.37237 0.37256 0.37342 0.37392 Eigenvalues --- 0.54401 0.56865 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-5.67677914D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09580 -0.08796 -0.00631 -0.00154 Iteration 1 RMS(Cart)= 0.00160002 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03082 -0.00001 0.00001 -0.00003 -0.00002 2.03080 R2 2.02839 0.00000 0.00001 0.00000 0.00001 2.02840 R3 2.48722 -0.00004 0.00001 -0.00010 -0.00008 2.48714 R4 2.03512 0.00000 0.00001 -0.00002 -0.00001 2.03511 R5 2.85132 0.00000 -0.00006 0.00006 0.00000 2.85132 R6 2.05133 0.00003 0.00004 0.00007 0.00010 2.05143 R7 2.04990 0.00000 0.00002 -0.00001 0.00001 2.04991 R8 2.93497 -0.00008 -0.00017 -0.00025 -0.00042 2.93456 R9 2.04984 0.00001 0.00002 0.00003 0.00006 2.04990 R10 2.05131 0.00003 0.00005 0.00007 0.00012 2.05143 R11 2.85139 -0.00001 -0.00001 -0.00003 -0.00004 2.85135 R12 2.03506 0.00002 0.00003 0.00004 0.00006 2.03512 R13 2.48715 0.00001 -0.00002 0.00002 -0.00001 2.48714 R14 2.03077 0.00001 0.00001 0.00004 0.00004 2.03081 R15 2.02840 -0.00001 0.00001 -0.00002 -0.00001 2.02839 A1 2.02997 0.00000 -0.00009 0.00005 -0.00004 2.02993 A2 2.12630 -0.00001 0.00006 -0.00011 -0.00005 2.12626 A3 2.12691 0.00001 0.00003 0.00006 0.00009 2.12699 A4 2.08867 0.00001 -0.00001 0.00004 0.00003 2.08870 A5 2.17835 0.00001 0.00004 -0.00001 0.00002 2.17837 A6 2.01604 -0.00002 -0.00003 -0.00004 -0.00007 2.01598 A7 1.91947 0.00000 -0.00004 -0.00001 -0.00004 1.91942 A8 1.91946 0.00000 -0.00001 -0.00014 -0.00015 1.91932 A9 1.94355 -0.00003 0.00004 -0.00013 -0.00009 1.94346 A10 1.88010 -0.00001 -0.00010 -0.00007 -0.00017 1.87993 A11 1.89061 0.00003 0.00009 0.00024 0.00032 1.89094 A12 1.90931 0.00002 0.00001 0.00012 0.00013 1.90945 A13 1.90934 0.00001 0.00003 0.00009 0.00012 1.90946 A14 1.89078 0.00001 0.00001 0.00017 0.00019 1.89097 A15 1.94310 0.00002 0.00009 0.00012 0.00021 1.94331 A16 1.88016 0.00000 -0.00014 -0.00008 -0.00021 1.87994 A17 1.91954 -0.00002 0.00007 -0.00024 -0.00017 1.91937 A18 1.91961 -0.00001 -0.00008 -0.00006 -0.00014 1.91947 A19 2.01601 -0.00001 -0.00010 -0.00003 -0.00013 2.01588 A20 2.17823 0.00002 0.00013 0.00005 0.00018 2.17841 A21 2.08880 0.00000 -0.00003 0.00000 -0.00003 2.08876 A22 2.12610 0.00002 0.00005 0.00010 0.00014 2.12624 A23 2.12710 -0.00002 0.00003 -0.00012 -0.00009 2.12700 A24 2.02998 0.00000 -0.00008 0.00003 -0.00005 2.02993 D1 -3.14116 0.00000 -0.00024 0.00013 -0.00011 -3.14127 D2 0.01830 0.00002 -0.00021 0.00134 0.00113 0.01942 D3 -0.00243 -0.00002 0.00010 -0.00134 -0.00124 -0.00367 D4 -3.12616 0.00000 0.00013 -0.00013 0.00000 -3.12616 D5 -2.18399 0.00000 0.00001 -0.00203 -0.00201 -2.18600 D6 -0.11622 -0.00002 -0.00013 -0.00221 -0.00234 -0.11855 D7 2.00325 -0.00002 -0.00010 -0.00223 -0.00233 2.00092 D8 0.97480 0.00002 0.00004 -0.00087 -0.00083 0.97398 D9 3.04258 0.00000 -0.00010 -0.00105 -0.00115 3.04142 D10 -1.12114 0.00000 -0.00007 -0.00108 -0.00115 -1.12229 D11 1.01659 0.00001 -0.00017 -0.00005 -0.00022 1.01637 D12 -1.02849 0.00000 -0.00003 -0.00011 -0.00014 -1.02863 D13 -3.14140 0.00000 0.00000 -0.00022 -0.00022 3.14157 D14 -1.09631 0.00001 -0.00021 -0.00011 -0.00032 -1.09664 D15 -3.14140 0.00000 -0.00007 -0.00017 -0.00024 3.14155 D16 1.02888 0.00000 -0.00004 -0.00028 -0.00032 1.02856 D17 -3.14122 0.00000 -0.00015 -0.00023 -0.00038 3.14159 D18 1.09688 -0.00001 -0.00001 -0.00029 -0.00029 1.09659 D19 -1.01603 -0.00001 0.00002 -0.00040 -0.00037 -1.01641 D20 1.12345 0.00001 -0.00073 -0.00026 -0.00099 1.12246 D21 -1.99937 -0.00001 -0.00086 -0.00124 -0.00210 -2.00147 D22 -3.04048 0.00001 -0.00058 -0.00023 -0.00081 -3.04129 D23 0.11989 0.00000 -0.00071 -0.00121 -0.00193 0.11796 D24 -0.97251 -0.00001 -0.00075 -0.00051 -0.00126 -0.97377 D25 2.18786 -0.00002 -0.00088 -0.00150 -0.00238 2.18548 D26 -0.01971 0.00001 0.00010 0.00066 0.00077 -0.01894 D27 3.12498 0.00003 0.00009 0.00132 0.00141 3.12640 D28 3.14139 -0.00001 -0.00003 -0.00036 -0.00039 3.14100 D29 0.00290 0.00001 -0.00004 0.00030 0.00026 0.00315 Item Value Threshold Converged? Maximum Force 0.000076 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.004087 0.001800 NO RMS Displacement 0.001600 0.001200 NO Predicted change in Energy=-1.541316D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.786863 5.168849 -0.424687 2 1 0 5.098653 6.180218 -0.611221 3 1 0 5.232813 4.682007 0.421638 4 6 0 3.903708 4.562609 -1.189360 5 1 0 3.615907 3.548212 -0.970373 6 6 0 3.250570 5.175591 -2.403570 7 1 0 2.170334 5.122341 -2.310212 8 1 0 3.523807 6.222414 -2.482418 9 6 0 3.665850 4.434685 -3.703609 10 1 0 3.392626 3.387862 -3.624772 11 1 0 4.746081 4.487954 -3.797020 12 6 0 3.012573 5.047802 -4.917697 13 1 0 3.300538 6.062175 -5.136620 14 6 0 2.129772 4.441478 -5.682717 15 1 0 1.818065 3.430046 -5.496335 16 1 0 1.683883 4.928367 -6.529036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074651 0.000000 3 H 1.073383 1.824673 0.000000 4 C 1.316137 2.092558 2.091910 0.000000 5 H 2.072529 3.042201 2.416107 1.076933 0.000000 6 C 2.505239 2.763549 3.486361 1.508855 2.199065 7 H 3.225460 3.546932 4.127429 2.138736 2.522445 8 H 2.634306 2.446079 3.705009 2.138055 3.073454 9 C 3.542174 3.829188 4.419751 2.528713 2.873832 10 H 3.918719 4.448514 4.629744 2.751811 2.668595 11 H 3.440627 3.624553 4.251075 2.741361 3.185960 12 C 4.832173 4.917300 5.794115 3.863940 4.265460 13 H 5.020907 4.870974 6.044235 4.265369 4.876175 14 C 5.935999 6.128421 6.851997 4.832368 5.021225 15 H 6.128525 6.495387 6.946245 4.917585 4.871400 16 H 6.851963 6.946102 7.808166 5.794268 6.044525 6 7 8 9 10 6 C 0.000000 7 H 1.085570 0.000000 8 H 1.084764 1.752627 0.000000 9 C 1.552901 2.156617 2.169668 0.000000 10 H 2.169675 2.496094 3.058900 1.084760 0.000000 11 H 2.156641 3.040973 2.496094 1.085570 1.752630 12 C 2.528598 2.741150 2.751664 1.508872 2.138107 13 H 2.873689 3.185786 2.668392 2.199022 3.073454 14 C 3.542303 3.440786 3.918798 2.505284 2.634397 15 H 3.829386 3.624823 4.448660 2.763599 2.446175 16 H 4.419853 4.251204 4.629794 3.486396 3.705093 11 12 13 14 15 11 H 0.000000 12 C 2.138784 0.000000 13 H 2.522359 1.076942 0.000000 14 C 3.225381 1.316139 2.072577 0.000000 15 H 3.546847 2.092561 3.042241 1.074660 0.000000 16 H 4.127340 2.091912 2.416179 1.073375 1.824676 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 2.956232 -0.218993 0.146675 2 1 0 2.974950 -1.293458 0.153828 3 1 0 3.872987 0.274491 0.407797 4 6 0 1.870256 0.454149 -0.169161 5 1 0 1.890431 1.530886 -0.165363 6 6 0 0.543922 -0.169597 -0.527523 7 1 0 0.210022 0.197955 -1.492861 8 1 0 0.649347 -1.246589 -0.602924 9 6 0 -0.543900 0.169672 0.527485 10 1 0 -0.649330 1.246660 0.602901 11 1 0 -0.210049 -0.197906 1.492831 12 6 0 -1.870166 -0.454138 0.168914 13 1 0 -1.890221 -1.530887 0.165246 14 6 0 -2.956330 0.218920 -0.146463 15 1 0 -2.975162 1.293392 -0.153470 16 1 0 -3.873054 -0.274624 -0.407549 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046454 1.3638668 1.3466538 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 213.0949145779 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= 9.20D-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_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000001 -0.000002 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535271 A.U. after 8 cycles NFock= 8 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 -0.000024039 0.000028440 0.000048078 2 1 0.000007254 -0.000001250 -0.000011101 3 1 0.000012314 -0.000007822 -0.000016612 4 6 0.000029149 -0.000034093 -0.000016301 5 1 -0.000013251 0.000001390 0.000002498 6 6 -0.000013186 0.000021121 0.000002741 7 1 0.000008997 -0.000004474 -0.000005381 8 1 0.000001419 -0.000000986 -0.000002276 9 6 -0.000013185 -0.000009814 0.000019101 10 1 -0.000003961 -0.000000404 -0.000000968 11 1 -0.000011525 0.000008348 0.000000523 12 6 0.000043023 0.000004457 -0.000027140 13 1 -0.000013930 0.000001542 0.000005685 14 6 0.000003813 -0.000021856 -0.000015788 15 1 -0.000002576 0.000006127 0.000007230 16 1 -0.000010314 0.000009273 0.000009712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048078 RMS 0.000016077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021338 RMS 0.000007906 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -9.48D-08 DEPred=-1.54D-07 R= 6.15D-01 Trust test= 6.15D-01 RLast= 6.51D-03 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00158 0.00217 0.00238 0.01288 0.01781 Eigenvalues --- 0.02624 0.02715 0.03276 0.04123 0.04259 Eigenvalues --- 0.04621 0.05251 0.05417 0.08465 0.09085 Eigenvalues --- 0.12636 0.12683 0.14886 0.15972 0.15985 Eigenvalues --- 0.16003 0.16115 0.16366 0.20292 0.21892 Eigenvalues --- 0.22196 0.22815 0.26895 0.28497 0.30724 Eigenvalues --- 0.36578 0.37086 0.37220 0.37227 0.37230 Eigenvalues --- 0.37234 0.37247 0.37254 0.37382 0.37446 Eigenvalues --- 0.54434 0.56964 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.38997959D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.68664 0.35402 -0.04115 0.00044 0.00006 Iteration 1 RMS(Cart)= 0.00011834 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03080 0.00000 0.00001 -0.00001 0.00000 2.03080 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.48714 0.00002 0.00003 -0.00002 0.00002 2.48716 R4 2.03511 0.00000 0.00001 0.00000 0.00000 2.03511 R5 2.85132 0.00002 -0.00002 0.00007 0.00004 2.85136 R6 2.05143 -0.00001 -0.00002 0.00001 -0.00001 2.05142 R7 2.04991 0.00000 0.00000 -0.00001 0.00000 2.04990 R8 2.93456 0.00000 0.00007 -0.00007 -0.00001 2.93455 R9 2.04990 0.00000 -0.00001 0.00001 0.00000 2.04990 R10 2.05143 -0.00001 -0.00002 0.00000 -0.00002 2.05141 R11 2.85135 0.00001 0.00001 0.00000 0.00001 2.85137 R12 2.03512 0.00000 -0.00001 0.00000 -0.00001 2.03512 R13 2.48714 0.00001 -0.00001 0.00002 0.00002 2.48716 R14 2.03081 0.00000 -0.00001 0.00001 0.00000 2.03081 R15 2.02839 0.00000 0.00001 -0.00001 0.00000 2.02839 A1 2.02993 0.00001 -0.00002 0.00005 0.00003 2.02996 A2 2.12626 0.00000 0.00003 -0.00006 -0.00002 2.12623 A3 2.12699 0.00000 -0.00001 0.00000 -0.00001 2.12699 A4 2.08870 0.00001 -0.00001 0.00005 0.00004 2.08874 A5 2.17837 -0.00001 0.00000 -0.00002 -0.00002 2.17835 A6 2.01598 0.00000 0.00001 -0.00004 -0.00002 2.01595 A7 1.91942 0.00001 0.00001 0.00000 0.00001 1.91944 A8 1.91932 0.00000 0.00004 -0.00002 0.00002 1.91934 A9 1.94346 -0.00001 0.00004 -0.00009 -0.00006 1.94341 A10 1.87993 0.00000 0.00002 0.00002 0.00003 1.87997 A11 1.89094 0.00000 -0.00006 0.00004 -0.00002 1.89091 A12 1.90945 0.00000 -0.00004 0.00005 0.00002 1.90946 A13 1.90946 0.00000 -0.00003 0.00004 0.00001 1.90947 A14 1.89097 -0.00001 -0.00006 0.00002 -0.00004 1.89093 A15 1.94331 0.00002 -0.00003 0.00008 0.00005 1.94337 A16 1.87994 0.00001 0.00001 0.00003 0.00004 1.87998 A17 1.91937 -0.00001 0.00009 -0.00011 -0.00002 1.91935 A18 1.91947 -0.00001 0.00002 -0.00006 -0.00005 1.91942 A19 2.01588 0.00001 0.00000 0.00003 0.00004 2.01591 A20 2.17841 -0.00001 0.00000 -0.00005 -0.00005 2.17836 A21 2.08876 0.00000 -0.00001 0.00001 0.00000 2.08876 A22 2.12624 0.00000 -0.00003 0.00002 -0.00001 2.12624 A23 2.12700 0.00000 0.00004 -0.00006 -0.00002 2.12698 A24 2.02993 0.00001 -0.00001 0.00004 0.00003 2.02996 D1 -3.14127 -0.00001 -0.00010 -0.00002 -0.00012 -3.14139 D2 0.01942 -0.00001 -0.00043 0.00011 -0.00033 0.01910 D3 -0.00367 0.00002 0.00043 0.00008 0.00052 -0.00315 D4 -3.12616 0.00002 0.00010 0.00021 0.00031 -3.12585 D5 -2.18600 0.00000 0.00052 -0.00047 0.00005 -2.18596 D6 -0.11855 0.00001 0.00057 -0.00046 0.00011 -0.11845 D7 2.00092 0.00001 0.00057 -0.00047 0.00010 2.00102 D8 0.97398 -0.00001 0.00020 -0.00035 -0.00015 0.97382 D9 3.04142 0.00000 0.00025 -0.00034 -0.00009 3.04133 D10 -1.12229 0.00000 0.00025 -0.00035 -0.00009 -1.12238 D11 1.01637 0.00000 0.00000 0.00004 0.00004 1.01641 D12 -1.02863 0.00000 0.00004 -0.00003 0.00001 -1.02862 D13 3.14157 0.00000 0.00007 -0.00002 0.00005 -3.14157 D14 -1.09664 0.00000 0.00001 0.00006 0.00007 -1.09656 D15 3.14155 0.00000 0.00005 -0.00001 0.00004 3.14159 D16 1.02856 0.00000 0.00008 0.00001 0.00009 1.02864 D17 3.14159 0.00000 0.00005 -0.00001 0.00004 -3.14156 D18 1.09659 0.00000 0.00009 -0.00008 0.00001 1.09659 D19 -1.01641 0.00000 0.00012 -0.00007 0.00005 -1.01635 D20 1.12246 -0.00001 0.00010 -0.00050 -0.00041 1.12205 D21 -2.00147 0.00000 0.00039 -0.00020 0.00018 -2.00128 D22 -3.04129 -0.00001 0.00010 -0.00047 -0.00037 -3.04167 D23 0.11796 0.00001 0.00039 -0.00017 0.00022 0.11818 D24 -0.97377 -0.00001 0.00018 -0.00054 -0.00037 -0.97414 D25 2.18548 0.00001 0.00047 -0.00024 0.00023 2.18571 D26 -0.01894 0.00000 -0.00021 0.00009 -0.00012 -0.01906 D27 3.12640 -0.00002 -0.00041 -0.00019 -0.00060 3.12580 D28 3.14100 0.00001 0.00009 0.00041 0.00050 3.14150 D29 0.00315 -0.00001 -0.00011 0.00013 0.00002 0.00317 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000392 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-3.169003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0747 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5529 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0747 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3063 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8255 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8678 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6734 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8114 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5069 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9749 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9687 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3522 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7122 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3427 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4032 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4039 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3446 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3436 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7127 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9718 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9775 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5013 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8139 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6772 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8247 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8684 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3065 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9813 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.113 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.2102 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1159 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2487 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7927 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6443 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.8047 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2608 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.3023 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2338 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.936 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0015 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8326 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 179.9976 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.932 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0004 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8298 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2358 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.3124 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6756 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2533 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7588 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.7931 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2189 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0854 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1293 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.966 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1806 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 4.786863 5.168849 -0.424687 2 1 0 5.098653 6.180218 -0.611221 3 1 0 5.232813 4.682007 0.421638 4 6 0 3.903708 4.562609 -1.189360 5 1 0 3.615907 3.548212 -0.970373 6 6 0 3.250570 5.175591 -2.403570 7 1 0 2.170334 5.122341 -2.310212 8 1 0 3.523807 6.222414 -2.482418 9 6 0 3.665850 4.434685 -3.703609 10 1 0 3.392626 3.387862 -3.624772 11 1 0 4.746081 4.487954 -3.797020 12 6 0 3.012573 5.047802 -4.917697 13 1 0 3.300538 6.062175 -5.136620 14 6 0 2.129772 4.441478 -5.682717 15 1 0 1.818065 3.430046 -5.496335 16 1 0 1.683883 4.928367 -6.529036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074651 0.000000 3 H 1.073383 1.824673 0.000000 4 C 1.316137 2.092558 2.091910 0.000000 5 H 2.072529 3.042201 2.416107 1.076933 0.000000 6 C 2.505239 2.763549 3.486361 1.508855 2.199065 7 H 3.225460 3.546932 4.127429 2.138736 2.522445 8 H 2.634306 2.446079 3.705009 2.138055 3.073454 9 C 3.542174 3.829188 4.419751 2.528713 2.873832 10 H 3.918719 4.448514 4.629744 2.751811 2.668595 11 H 3.440627 3.624553 4.251075 2.741361 3.185960 12 C 4.832173 4.917300 5.794115 3.863940 4.265460 13 H 5.020907 4.870974 6.044235 4.265369 4.876175 14 C 5.935999 6.128421 6.851997 4.832368 5.021225 15 H 6.128525 6.495387 6.946245 4.917585 4.871400 16 H 6.851963 6.946102 7.808166 5.794268 6.044525 6 7 8 9 10 6 C 0.000000 7 H 1.085570 0.000000 8 H 1.084764 1.752627 0.000000 9 C 1.552901 2.156617 2.169668 0.000000 10 H 2.169675 2.496094 3.058900 1.084760 0.000000 11 H 2.156641 3.040973 2.496094 1.085570 1.752630 12 C 2.528598 2.741150 2.751664 1.508872 2.138107 13 H 2.873689 3.185786 2.668392 2.199022 3.073454 14 C 3.542303 3.440786 3.918798 2.505284 2.634397 15 H 3.829386 3.624823 4.448660 2.763599 2.446175 16 H 4.419853 4.251204 4.629794 3.486396 3.705093 11 12 13 14 15 11 H 0.000000 12 C 2.138784 0.000000 13 H 2.522359 1.076942 0.000000 14 C 3.225381 1.316139 2.072577 0.000000 15 H 3.546847 2.092561 3.042241 1.074660 0.000000 16 H 4.127340 2.091912 2.416179 1.073375 1.824676 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 2.956232 -0.218993 0.146675 2 1 0 2.974950 -1.293458 0.153828 3 1 0 3.872987 0.274491 0.407797 4 6 0 1.870256 0.454149 -0.169161 5 1 0 1.890431 1.530886 -0.165363 6 6 0 0.543922 -0.169597 -0.527523 7 1 0 0.210022 0.197955 -1.492861 8 1 0 0.649347 -1.246589 -0.602924 9 6 0 -0.543900 0.169672 0.527485 10 1 0 -0.649330 1.246660 0.602901 11 1 0 -0.210049 -0.197906 1.492831 12 6 0 -1.870166 -0.454138 0.168914 13 1 0 -1.890221 -1.530887 0.165246 14 6 0 -2.956330 0.218920 -0.146463 15 1 0 -2.975162 1.293392 -0.153470 16 1 0 -3.873054 -0.274624 -0.407549 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9046454 1.3638668 1.3466538 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05403 -0.97643 -0.86631 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61329 Alpha occ. eigenvalues -- -0.56626 -0.56536 -0.52797 -0.49668 -0.48256 Alpha occ. eigenvalues -- -0.46366 -0.37256 -0.35296 Alpha virt. eigenvalues -- 0.18371 0.19660 0.28202 0.28622 0.30480 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43784 0.51322 0.53020 Alpha virt. eigenvalues -- 0.60384 0.60434 0.85536 0.90359 0.92872 Alpha virt. eigenvalues -- 0.94064 0.98693 0.99997 1.01560 1.01848 Alpha virt. eigenvalues -- 1.09460 1.10509 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27301 1.30307 1.33136 Alpha virt. eigenvalues -- 1.36148 1.36847 1.39495 1.39598 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46179 1.62115 1.66276 1.72138 Alpha virt. eigenvalues -- 1.76262 1.81097 1.98567 2.16366 2.22785 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195558 0.399799 0.396011 0.544569 -0.040991 -0.080094 2 H 0.399799 0.469537 -0.021671 -0.054802 0.002310 -0.001949 3 H 0.396011 -0.021671 0.466154 -0.051139 -0.002116 0.002628 4 C 0.544569 -0.054802 -0.051139 5.268835 0.398243 0.273825 5 H -0.040991 0.002310 -0.002116 0.398243 0.459317 -0.040149 6 C -0.080094 -0.001949 0.002628 0.273825 -0.040149 5.462936 7 H 0.000951 0.000057 -0.000059 -0.045510 -0.000554 0.382655 8 H 0.001783 0.002262 0.000055 -0.049634 0.002211 0.391651 9 C 0.000761 0.000056 -0.000070 -0.082154 -0.000137 0.234608 10 H 0.000182 0.000003 0.000000 -0.000104 0.001403 -0.043501 11 H 0.000918 0.000062 -0.000010 0.000961 0.000209 -0.049118 12 C -0.000055 -0.000001 0.000001 0.004459 -0.000032 -0.082183 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000139 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000951 0.001783 0.000761 0.000182 0.000918 -0.000055 2 H 0.000057 0.002262 0.000056 0.000003 0.000062 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045510 -0.049634 -0.082154 -0.000104 0.000961 0.004459 5 H -0.000554 0.002211 -0.000137 0.001403 0.000209 -0.000032 6 C 0.382655 0.391651 0.234608 -0.043501 -0.049118 -0.082183 7 H 0.500982 -0.022580 -0.049120 -0.001045 0.003366 0.000960 8 H -0.022580 0.499286 -0.043503 0.002813 -0.001045 -0.000105 9 C -0.049120 -0.043503 5.462923 0.391649 0.382658 0.273818 10 H -0.001045 0.002813 0.391649 0.499274 -0.022578 -0.049629 11 H 0.003366 -0.001045 0.382658 -0.022578 0.500965 -0.045504 12 C 0.000960 -0.000105 0.273818 -0.049629 -0.045504 5.268836 13 H 0.000209 0.001403 -0.040158 0.002211 -0.000553 0.398237 14 C 0.000917 0.000182 -0.080075 0.001785 0.000948 0.544584 15 H 0.000062 0.000003 -0.001949 0.002262 0.000057 -0.054802 16 H -0.000010 0.000000 0.002627 0.000055 -0.000059 -0.051139 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000139 0.000763 0.000056 -0.000070 7 H 0.000209 0.000917 0.000062 -0.000010 8 H 0.001403 0.000182 0.000003 0.000000 9 C -0.040158 -0.080075 -0.001949 0.002627 10 H 0.002211 0.001785 0.002262 0.000055 11 H -0.000553 0.000948 0.000057 -0.000059 12 C 0.398237 0.544584 -0.054802 -0.051139 13 H 0.459317 -0.040982 0.002310 -0.002116 14 C -0.040982 5.195531 0.399798 0.396011 15 H 0.002310 0.399798 0.469536 -0.021671 16 H -0.002116 0.396011 -0.021671 0.466149 Mulliken charges: 1 1 C -0.419395 2 H 0.204336 3 H 0.210216 4 C -0.207460 5 H 0.220285 6 C -0.451918 7 H 0.228718 8 H 0.215216 9 C -0.451934 10 H 0.215219 11 H 0.228721 12 C -0.207445 13 H 0.220290 14 C -0.419409 15 H 0.204339 16 H 0.210221 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004842 4 C 0.012824 6 C -0.007984 9 C -0.007994 12 C 0.012845 14 C -0.004849 Electronic spatial extent (au): = 910.2635 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8979 YY= -36.1949 ZZ= -42.0928 XY= -0.0380 XZ= 1.6251 YZ= -0.2376 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1640 YY= 2.8669 ZZ= -3.0310 XY= -0.0380 XZ= 1.6251 YZ= -0.2376 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0035 YYY= 0.0001 ZZZ= 0.0005 XYY= 0.0000 XXY= 0.0009 XXZ= 0.0025 XZZ= 0.0005 YZZ= 0.0000 YYZ= 0.0007 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.0833 YYYY= -93.2252 ZZZZ= -87.8289 XXXY= 3.8934 XXXZ= 36.1960 YYYX= -1.7144 YYYZ= -0.1229 ZZZX= 1.0196 ZZZY= -1.3292 XXYY= -183.2023 XXZZ= -217.8968 YYZZ= -33.4075 XXYZ= 1.2402 YYXZ= 0.6161 ZZXY= -0.2034 N-N= 2.130949145779D+02 E-N=-9.643648339890D+02 KE= 2.312829120672D+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,4.7868634847,5.1688488746,-0.4246868196|H,5.0986534 758,6.1802182094,-0.6112206314|H,5.2328131182,4.6820067266,0.421637522 3|C,3.9037078628,4.562608667,-1.1893597232|H,3.6159065773,3.5482118582 ,-0.9703729508|C,3.2505704799,5.1755913737,-2.403570144|H,2.1703342874 ,5.1223413639,-2.3102115756|H,3.5238067101,6.2224139152,-2.4824177721| C,3.6658501889,4.434684871,-3.7036089994|H,3.3926262675,3.3878617924,- 3.6247715923|H,4.7460811394,4.4879538379,-3.797020108|C,3.0125731506,5 .0478024676,-4.9176970153|H,3.3005380364,6.0621753747,-5.1366198184|C, 2.1297718066,4.4414778228,-5.6827165378|H,1.8180647307,3.4300455864,-5 .4963352863|H,1.6838825139,4.9283670387,-6.529035818||Version=EM64W-G0 9RevD.01|State=1-A|HF=-231.6925353|RMSD=6.374e-009|RMSF=1.608e-005|Dip ole=0.0000735,-0.0000461,-0.0000791|Quadrupole=-0.6514621,1.4907237,-0 .8392616,1.2732145,1.3916671,-1.0375831|PG=C01 [X(C6H10)]||@ I (ERNEST RUTHERFORD) CAME INTO THE ROOM, WHICH WAS HALF DARK, AND PRESENTLY SPOTTED LORD KELVIN IN THE AUDIENCE AND REALIZED I WAS IN TROUBLE AT THE LAST PART OF MY SPEECH DEALING THE AGE OF THE EARTH, WHERE MY VIEWS CONFLICTED WITH HIS. TO MY RELIEF KELVIN FELL FAST ASLEEP, BUT AS I CAME TO THE IMPORTANT POINT, I SAW THE OLD BIRD SIT UP AND COCK A BALEFUL GLANCE AT ME! THEN A SUDDEN INSPIRATION CAME AND I SAID LORD KELVIN HAD LIMITED THE AGE OF THE EARTH PROVIDED NO NEW SOURCE WAS DISCOVERED. THAT PROPHETIC UTTERANCE REFERS TO WHAT WE ARE NOW CONSIDERING TONIGHT, RADIUM! BEHOLD! THE OLD BOY BEAMED UPON ME. Job cpu time: 0 days 0 hours 0 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 12:48:24 2016.