Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5764. 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 26-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\react_gauche.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; ------------ react_gauche ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.11517 1.02374 0.60024 H -4.65874 0.05809 0.66425 H -6.06614 1.19747 1.05891 C -4.48881 2.02674 -0.06176 H -3.53784 1.85301 -0.52043 C -5.14573 3.41655 -0.15389 H -4.38547 4.16732 -0.21102 H -5.74831 3.58448 0.71421 C -6.02956 3.48412 -1.4132 H -6.78982 2.73335 -1.35607 H -6.48599 4.44977 -1.47721 C -5.16229 3.24242 -2.66261 H -4.29327 2.62144 -2.59868 C -5.49974 3.81622 -3.84305 H -6.36877 4.43719 -3.90698 H -4.89716 3.64828 -4.71115 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) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 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) 109.4712 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) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -180.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 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 -5.115170 1.023740 0.600238 2 1 0 -4.658742 0.058092 0.664251 3 1 0 -6.066137 1.197471 1.058907 4 6 0 -4.488812 2.026737 -0.061759 5 1 0 -3.537844 1.853006 -0.520428 6 6 0 -5.145725 3.416549 -0.153888 7 1 0 -4.385472 4.167315 -0.211019 8 1 0 -5.748311 3.584483 0.714206 9 6 0 -6.029563 3.484119 -1.413200 10 1 0 -6.789817 2.733352 -1.356070 11 1 0 -6.485990 4.449767 -1.477212 12 6 0 -5.162290 3.242419 -2.662607 13 1 0 -4.293267 2.621442 -2.598681 14 6 0 -5.499744 3.816218 -3.843051 15 1 0 -6.368768 4.437193 -3.906978 16 1 0 -4.897157 3.648284 -4.711146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 3.327561 4.210284 3.641061 2.148263 2.483995 8 H 2.640315 3.691218 2.432624 2.148263 3.067328 9 C 3.308098 4.234692 3.367701 2.514809 3.109057 10 H 3.091012 3.972430 2.952077 2.732978 3.471114 11 H 4.234691 5.216466 4.145553 3.444314 4.043534 12 C 3.946000 4.632655 4.341477 2.948875 3.026256 13 H 3.668959 4.165461 4.306822 2.613022 2.341003 14 C 5.262000 5.928454 5.586397 4.303765 4.329327 15 H 5.791214 6.557199 5.936952 4.912254 5.114770 16 H 5.928453 6.468479 6.377030 4.940947 4.757402 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 3.024610 2.468846 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 2.708485 2.845902 3.744306 2.272510 2.790944 14 C 3.727598 3.815302 4.569911 2.509019 3.003658 15 H 4.077159 4.203143 4.739982 2.691159 3.096367 16 H 4.569911 4.558767 5.492083 3.490808 3.959267 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 3.067328 1.070000 0.000000 14 C 2.640315 1.355200 2.105120 0.000000 15 H 2.432625 2.105120 3.052261 1.070000 0.000000 16 H 3.691218 2.105120 2.425200 1.070000 1.853294 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 -2.502561 -0.508367 -0.488648 2 1 0 -3.085217 -1.404011 -0.545503 3 1 0 -2.692450 0.297351 -1.166630 4 6 0 -1.524102 -0.394470 0.442057 5 1 0 -1.334213 -1.200188 1.120040 6 6 0 -0.685514 0.894589 0.523888 7 1 0 -0.369817 1.051178 1.534193 8 1 0 -1.277207 1.726032 0.202171 9 6 0 0.550301 0.761621 -0.385331 10 1 0 0.234604 0.605032 -1.395636 11 1 0 1.132956 1.657267 -0.328474 12 6 0 1.401897 -0.435035 0.077701 13 1 0 0.933375 -1.276749 0.543433 14 6 0 2.744703 -0.422027 -0.104699 15 1 0 3.213224 0.419686 -0.570432 16 1 0 3.336396 -1.253470 0.217020 --------------------------------------------------------------------- Rotational constants (GHZ): 8.6101354 1.7482028 1.6258016 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.7394447797 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= 1.00D-02 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=4722926. 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) = -231.680190224 A.U. after 12 cycles NFock= 12 Conv=0.37D-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 -- -11.17850 -11.17560 -11.16558 -11.16479 -11.16192 Alpha occ. eigenvalues -- -11.15803 -1.09605 -1.03787 -0.97011 -0.85944 Alpha occ. eigenvalues -- -0.77875 -0.74060 -0.65774 -0.63150 -0.60927 Alpha occ. eigenvalues -- -0.57265 -0.55937 -0.52739 -0.51156 -0.47308 Alpha occ. eigenvalues -- -0.46467 -0.35822 -0.34681 Alpha virt. eigenvalues -- 0.16857 0.18744 0.28023 0.28909 0.31072 Alpha virt. eigenvalues -- 0.32574 0.33962 0.34866 0.35992 0.37579 Alpha virt. eigenvalues -- 0.39456 0.41414 0.44718 0.47830 0.51803 Alpha virt. eigenvalues -- 0.56236 0.57881 0.85994 0.91398 0.94246 Alpha virt. eigenvalues -- 0.95727 0.99248 1.01309 1.01707 1.03975 Alpha virt. eigenvalues -- 1.06413 1.09238 1.09984 1.10396 1.13892 Alpha virt. eigenvalues -- 1.19495 1.22834 1.27472 1.31534 1.34009 Alpha virt. eigenvalues -- 1.35792 1.38398 1.40287 1.40803 1.42609 Alpha virt. eigenvalues -- 1.45372 1.46857 1.63186 1.63999 1.70001 Alpha virt. eigenvalues -- 1.75371 1.77281 2.01267 2.05550 2.28951 Alpha virt. eigenvalues -- 2.54033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218471 0.394351 0.400054 0.526836 -0.039553 -0.089393 2 H 0.394351 0.461840 -0.018786 -0.050401 -0.001258 0.002471 3 H 0.400054 -0.018786 0.463102 -0.054155 0.001963 -0.001964 4 C 0.526836 -0.050401 -0.054155 5.318704 0.400285 0.278723 5 H -0.039553 -0.001258 0.001963 0.400285 0.445179 -0.030997 6 C -0.089393 0.002471 -0.001964 0.278723 -0.030997 5.451354 7 H 0.002753 -0.000053 0.000057 -0.043861 -0.001232 0.384630 8 H -0.000740 0.000048 0.001556 -0.043483 0.001578 0.395220 9 C 0.000824 -0.000053 0.000247 -0.101005 0.000783 0.245784 10 H 0.002837 -0.000018 0.000367 -0.001561 0.000080 -0.045554 11 H -0.000035 0.000001 -0.000006 0.004409 -0.000033 -0.039919 12 C 0.000237 0.000000 -0.000008 -0.004891 -0.000209 -0.088439 13 H 0.000294 -0.000004 0.000003 0.002204 0.000616 -0.004283 14 C -0.000006 0.000000 0.000000 0.000060 0.000010 0.002680 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000007 16 H 0.000000 0.000000 0.000000 0.000003 -0.000001 -0.000077 7 8 9 10 11 12 1 C 0.002753 -0.000740 0.000824 0.002837 -0.000035 0.000237 2 H -0.000053 0.000048 -0.000053 -0.000018 0.000001 0.000000 3 H 0.000057 0.001556 0.000247 0.000367 -0.000006 -0.000008 4 C -0.043861 -0.043483 -0.101005 -0.001561 0.004409 -0.004891 5 H -0.001232 0.001578 0.000783 0.000080 -0.000033 -0.000209 6 C 0.384630 0.395220 0.245784 -0.045554 -0.039919 -0.088439 7 H 0.496100 -0.021232 -0.045425 0.003334 -0.000986 -0.000228 8 H -0.021232 0.480931 -0.041776 -0.001149 -0.001421 0.003851 9 C -0.045425 -0.041776 5.451916 0.381784 0.388937 0.272146 10 H 0.003334 -0.001149 0.381784 0.491809 -0.021481 -0.046391 11 H -0.000986 -0.001421 0.388937 -0.021481 0.491125 -0.045945 12 C -0.000228 0.003851 0.272146 -0.046391 -0.045945 5.298282 13 H 0.000703 0.000040 -0.031361 0.001134 0.001607 0.397504 14 C 0.000189 -0.000051 -0.083473 -0.001287 -0.000162 0.540740 15 H 0.000008 0.000000 -0.001397 0.000263 0.001549 -0.054330 16 H -0.000003 0.000000 0.002616 -0.000059 0.000068 -0.051555 13 14 15 16 1 C 0.000294 -0.000006 0.000000 0.000000 2 H -0.000004 0.000000 0.000000 0.000000 3 H 0.000003 0.000000 0.000000 0.000000 4 C 0.002204 0.000060 -0.000001 0.000003 5 H 0.000616 0.000010 0.000000 -0.000001 6 C -0.004283 0.002680 0.000007 -0.000077 7 H 0.000703 0.000189 0.000008 -0.000003 8 H 0.000040 -0.000051 0.000000 0.000000 9 C -0.031361 -0.083473 -0.001397 0.002616 10 H 0.001134 -0.001287 0.000263 -0.000059 11 H 0.001607 -0.000162 0.001549 0.000068 12 C 0.397504 0.540740 -0.054330 -0.051555 13 H 0.440671 -0.038474 0.001938 -0.001139 14 C -0.038474 5.210916 0.400266 0.394417 15 H 0.001938 0.400266 0.464294 -0.019003 16 H -0.001139 0.394417 -0.019003 0.465784 Mulliken charges: 1 1 C -0.416932 2 H 0.211863 3 H 0.207569 4 C -0.231866 5 H 0.222789 6 C -0.460243 7 H 0.225246 8 H 0.226626 9 C -0.440545 10 H 0.235892 11 H 0.222291 12 C -0.220767 13 H 0.228546 14 C -0.425823 15 H 0.206405 16 H 0.208947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002501 4 C -0.009077 6 C -0.008370 9 C 0.017638 12 C 0.007779 14 C -0.010471 Electronic spatial extent (au): = 792.1470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0875 Y= 0.2097 Z= 0.0635 Tot= 0.2359 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.8576 YY= -37.2050 ZZ= -40.0287 XY= 0.7154 XZ= 1.0051 YZ= -2.2503 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8272 YY= 1.8254 ZZ= -0.9982 XY= 0.7154 XZ= 1.0051 YZ= -2.2503 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.3106 YYY= -0.3992 ZZZ= 0.4200 XYY= -0.8934 XXY= -2.5863 XXZ= -7.0193 XZZ= -2.9402 YZZ= 1.0949 YYZ= 2.0302 XYZ= -1.2625 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -825.3854 YYYY= -160.8699 ZZZZ= -101.0369 XXXY= 6.3077 XXXZ= 13.1038 YYYX= 2.5431 YYYZ= -5.3212 ZZZX= 1.5654 ZZZY= -3.1895 XXYY= -151.4264 XXZZ= -164.0777 YYZZ= -44.9994 XXYZ= -8.4867 YYXZ= 2.6664 ZZXY= 1.0183 N-N= 2.167394447797D+02 E-N=-9.715696685009D+02 KE= 2.311294016108D+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 0.030811935 0.035641659 -0.028228088 2 1 -0.003836228 -0.003907881 0.002091641 3 1 -0.001708370 -0.003770129 0.003355997 4 6 -0.036196757 -0.023078148 0.035396133 5 1 0.001919372 0.002015607 -0.001382814 6 6 0.007105556 -0.022526114 -0.008347438 7 1 0.005585950 0.008926919 0.000624135 8 1 -0.003077235 0.001821644 0.009077952 9 6 0.028564057 -0.006135351 -0.009094587 10 1 -0.007093568 -0.007056884 0.002035777 11 1 -0.006075108 0.007832001 -0.002909962 12 6 -0.032461918 0.033096004 -0.039112177 13 1 -0.000717608 -0.002063780 0.002217239 14 6 0.020110763 -0.025607773 0.043773252 15 1 -0.000665868 0.002325075 -0.004785328 16 1 -0.002264973 0.002487150 -0.004711732 ------------------------------------------------------------------- Cartesian Forces: Max 0.043773252 RMS 0.017614557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043502388 RMS 0.009250623 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 0.01215 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=-1.60322279D-02 EMin= 2.36824078D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08504371 RMS(Int)= 0.00203388 Iteration 2 RMS(Cart)= 0.00341266 RMS(Int)= 0.00026954 Iteration 3 RMS(Cart)= 0.00000476 RMS(Int)= 0.00026952 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00202 0.00000 0.00519 0.00519 2.02720 R2 2.02201 0.00234 0.00000 0.00604 0.00604 2.02805 R3 2.56096 -0.04350 0.00000 -0.07834 -0.07834 2.48262 R4 2.02201 0.00197 0.00000 0.00508 0.00508 2.02708 R5 2.91018 -0.00940 0.00000 -0.03120 -0.03120 2.87897 R6 2.02201 0.01020 0.00000 0.02626 0.02626 2.04827 R7 2.02201 0.00938 0.00000 0.02416 0.02416 2.04617 R8 2.91018 0.01085 0.00000 0.03603 0.03603 2.94621 R9 2.02201 0.01010 0.00000 0.02601 0.02601 2.04802 R10 2.02201 0.00983 0.00000 0.02532 0.02532 2.04733 R11 2.91018 -0.00849 0.00000 -0.02819 -0.02819 2.88198 R12 2.02201 0.00075 0.00000 0.00192 0.00192 2.02393 R13 2.56096 -0.04294 0.00000 -0.07732 -0.07732 2.48364 R14 2.02201 0.00218 0.00000 0.00560 0.00560 2.02761 R15 2.02201 0.00216 0.00000 0.00555 0.00555 2.02756 A1 2.09440 -0.00679 0.00000 -0.03858 -0.03858 2.05581 A2 2.09440 0.00413 0.00000 0.02348 0.02348 2.11788 A3 2.09440 0.00266 0.00000 0.01510 0.01510 2.10949 A4 2.09440 -0.00374 0.00000 -0.01237 -0.01239 2.08201 A5 2.09440 0.01232 0.00000 0.05218 0.05216 2.14656 A6 2.09440 -0.00857 0.00000 -0.03981 -0.03983 2.05457 A7 1.91063 -0.00114 0.00000 0.01192 0.01145 1.92209 A8 1.91063 -0.00595 0.00000 -0.03405 -0.03418 1.87646 A9 1.91063 0.01215 0.00000 0.05897 0.05864 1.96927 A10 1.91063 0.00032 0.00000 -0.02331 -0.02348 1.88715 A11 1.91063 -0.00427 0.00000 -0.01308 -0.01394 1.89669 A12 1.91063 -0.00111 0.00000 -0.00045 -0.00012 1.91051 A13 1.91063 -0.00569 0.00000 -0.02018 -0.02092 1.88972 A14 1.91063 -0.00262 0.00000 -0.00470 -0.00436 1.90628 A15 1.91063 0.01725 0.00000 0.08050 0.08024 1.99087 A16 1.91063 0.00164 0.00000 -0.01744 -0.01796 1.89268 A17 1.91063 -0.00329 0.00000 -0.00098 -0.00142 1.90921 A18 1.91063 -0.00730 0.00000 -0.03720 -0.03757 1.87306 A19 2.09440 -0.00969 0.00000 -0.04486 -0.04487 2.04952 A20 2.09440 0.01412 0.00000 0.05983 0.05982 2.15421 A21 2.09440 -0.00443 0.00000 -0.01498 -0.01500 2.07940 A22 2.09440 0.00297 0.00000 0.01688 0.01688 2.11128 A23 2.09440 0.00393 0.00000 0.02235 0.02235 2.11675 A24 2.09440 -0.00691 0.00000 -0.03923 -0.03923 2.05516 D1 0.00000 -0.00076 0.00000 -0.01589 -0.01584 -0.01584 D2 -3.14159 -0.00108 0.00000 -0.02710 -0.02715 3.11445 D3 3.14159 -0.00074 0.00000 -0.01545 -0.01540 3.12620 D4 0.00000 -0.00106 0.00000 -0.02665 -0.02670 -0.02670 D5 2.61799 -0.00186 0.00000 -0.02810 -0.02842 2.58957 D6 0.52360 0.00209 0.00000 0.01400 0.01370 0.53729 D7 -1.57080 -0.00034 0.00000 -0.00071 -0.00017 -1.57097 D8 -0.52360 -0.00217 0.00000 -0.03930 -0.03956 -0.56316 D9 -2.61799 0.00178 0.00000 0.00280 0.00256 -2.61543 D10 1.57080 -0.00066 0.00000 -0.01191 -0.01131 1.55949 D11 1.04720 0.00005 0.00000 -0.02852 -0.02848 1.01871 D12 3.14159 -0.00302 0.00000 -0.06512 -0.06512 3.07647 D13 -1.04720 -0.00300 0.00000 -0.06427 -0.06395 -1.11115 D14 3.14159 0.00348 0.00000 0.01418 0.01406 -3.12753 D15 -1.04720 0.00041 0.00000 -0.02242 -0.02258 -1.06977 D16 1.04720 0.00043 0.00000 -0.02157 -0.02141 1.02579 D17 -1.04720 0.00058 0.00000 -0.02266 -0.02282 -1.07001 D18 1.04720 -0.00249 0.00000 -0.05925 -0.05945 0.98775 D19 3.14159 -0.00247 0.00000 -0.05840 -0.05828 3.08331 D20 0.52360 0.00057 0.00000 0.05299 0.05354 0.57714 D21 -2.61799 0.00026 0.00000 0.04189 0.04251 -2.57548 D22 -1.57080 -0.00101 0.00000 0.02900 0.02883 -1.54197 D23 1.57080 -0.00132 0.00000 0.01790 0.01780 1.58860 D24 2.61799 0.00346 0.00000 0.07374 0.07325 2.69125 D25 -0.52360 0.00315 0.00000 0.06265 0.06223 -0.46137 D26 0.00000 0.00050 0.00000 0.01349 0.01354 0.01354 D27 3.14159 0.00046 0.00000 0.01274 0.01279 -3.12881 D28 3.14159 0.00018 0.00000 0.00239 0.00234 -3.13926 D29 0.00000 0.00015 0.00000 0.00164 0.00158 0.00158 Item Value Threshold Converged? Maximum Force 0.043502 0.000450 NO RMS Force 0.009251 0.000300 NO Maximum Displacement 0.236515 0.001800 NO RMS Displacement 0.082742 0.001200 NO Predicted change in Energy=-8.696127D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.090019 1.021072 0.684975 2 1 0 -4.629284 0.057409 0.784276 3 1 0 -6.050777 1.165685 1.140803 4 6 0 -4.502311 1.995119 0.027889 5 1 0 -3.535632 1.827185 -0.405684 6 6 0 -5.137148 3.366461 -0.165539 7 1 0 -4.369454 4.130589 -0.205403 8 1 0 -5.761645 3.561059 0.697342 9 6 0 -5.999026 3.456715 -1.461577 10 1 0 -6.772864 2.699816 -1.408444 11 1 0 -6.473683 4.429531 -1.507250 12 6 0 -5.204091 3.278447 -2.750829 13 1 0 -4.362126 2.617050 -2.723840 14 6 0 -5.508604 3.881159 -3.878371 15 1 0 -6.344478 4.551246 -3.937970 16 1 0 -4.931665 3.721644 -4.768817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072746 0.000000 3 H 1.073195 1.837398 0.000000 4 C 1.313746 2.083978 2.079492 0.000000 5 H 2.062880 2.396703 3.025750 1.072686 0.000000 6 C 2.495285 3.479929 2.717474 1.523487 2.234255 7 H 3.313772 4.199735 3.664666 2.152281 2.457854 8 H 2.627311 3.683119 2.453176 2.118079 3.029541 9 C 3.371400 4.298294 3.467546 2.568060 3.136653 10 H 3.167420 4.047872 3.061638 2.777600 3.499526 11 H 4.282286 5.269569 4.224183 3.488456 4.076493 12 C 4.112603 4.816893 4.508374 3.140175 3.223294 13 H 3.833665 4.350863 4.460209 2.824617 2.584729 14 C 5.401799 6.093812 5.732351 4.452936 4.491211 15 H 5.950413 6.740628 6.110828 5.065117 5.271354 16 H 6.087858 6.659947 6.535208 5.116016 4.957298 6 7 8 9 10 6 C 0.000000 7 H 1.083898 0.000000 8 H 1.082787 1.754283 0.000000 9 C 1.559068 2.165083 2.174435 0.000000 10 H 2.159813 3.044799 2.489706 1.083764 0.000000 11 H 2.171780 2.492378 2.474160 1.083400 1.758177 12 C 2.587653 2.811042 3.504371 1.525081 2.144262 13 H 2.776180 2.938261 3.815008 2.231095 2.747503 14 C 3.766697 3.853644 4.593870 2.502311 3.015703 15 H 4.134319 4.243787 4.775592 2.729443 3.163828 16 H 4.621530 4.616066 5.531143 3.485295 3.965634 11 12 13 14 15 11 H 0.000000 12 C 2.117391 0.000000 13 H 3.037079 1.071018 0.000000 14 C 2.618072 1.314283 2.060419 0.000000 15 H 2.437193 2.080818 3.024061 1.072965 0.000000 16 H 3.676512 2.083966 2.392997 1.072939 1.837005 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 -2.580086 -0.474215 -0.465146 2 1 0 -3.193558 -1.352487 -0.520609 3 1 0 -2.778077 0.319120 -1.160249 4 6 0 -1.616828 -0.368332 0.421900 5 1 0 -1.450163 -1.170803 1.113940 6 6 0 -0.701487 0.846223 0.511458 7 1 0 -0.397351 1.009098 1.538983 8 1 0 -1.271377 1.708272 0.188152 9 6 0 0.576121 0.707255 -0.371208 10 1 0 0.264820 0.559034 -1.398664 11 1 0 1.149482 1.624828 -0.315777 12 6 0 1.500264 -0.431527 0.047133 13 1 0 1.045816 -1.310430 0.457117 14 6 0 2.807434 -0.387873 -0.082249 15 1 0 3.293494 0.478668 -0.487352 16 1 0 3.424408 -1.214487 0.213130 --------------------------------------------------------------------- Rotational constants (GHZ): 9.3294460 1.6443642 1.5467197 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.7400628883 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= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003276 0.000873 0.000698 Ang= -0.40 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=4722810. 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) = -231.687998050 A.U. after 11 cycles NFock= 11 Conv=0.90D-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 0.001010492 -0.000671187 -0.000022428 2 1 -0.001690873 -0.000884590 0.001629361 3 1 -0.001135981 -0.002703886 0.001519361 4 6 -0.002626204 0.005819824 -0.003265908 5 1 0.001396674 0.001093763 -0.002348126 6 6 0.003444865 -0.004069796 -0.003433602 7 1 0.000290879 0.000264969 0.000919121 8 1 -0.002327700 0.003197922 -0.001316717 9 6 0.006305395 -0.000946931 -0.002083815 10 1 -0.000471432 -0.000917579 0.000402466 11 1 -0.002897745 -0.000187414 0.002787688 12 6 -0.002139272 0.000639677 0.006945776 13 1 0.001306285 -0.003488389 0.001765387 14 6 0.001343372 0.000147735 0.000719603 15 1 -0.000287931 0.001554313 -0.002960395 16 1 -0.001520823 0.001151571 -0.001257771 ------------------------------------------------------------------- Cartesian Forces: Max 0.006945776 RMS 0.002453087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006276800 RMS 0.002256534 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= -7.81D-03 DEPred=-8.70D-03 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 5.0454D-01 8.7319D-01 Trust test= 8.98D-01 RLast= 2.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00242 0.01233 0.01234 Eigenvalues --- 0.02679 0.02681 0.02681 0.02693 0.03864 Eigenvalues --- 0.03990 0.05298 0.05316 0.09250 0.09448 Eigenvalues --- 0.12825 0.13061 0.14736 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16023 0.20909 0.22000 Eigenvalues --- 0.22016 0.24071 0.27794 0.28519 0.29646 Eigenvalues --- 0.36589 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.53916 0.59715 RFO step: Lambda=-2.66734792D-03 EMin= 2.34366902D-03 Quartic linear search produced a step of -0.02730. Iteration 1 RMS(Cart)= 0.10999561 RMS(Int)= 0.00540414 Iteration 2 RMS(Cart)= 0.00778289 RMS(Int)= 0.00004236 Iteration 3 RMS(Cart)= 0.00002244 RMS(Int)= 0.00003597 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003597 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02720 0.00022 -0.00014 0.00125 0.00111 2.02831 R2 2.02805 0.00130 -0.00016 0.00413 0.00397 2.03201 R3 2.48262 0.00553 0.00214 -0.00061 0.00153 2.48415 R4 2.02708 0.00204 -0.00014 0.00590 0.00576 2.03284 R5 2.87897 -0.00397 0.00085 -0.01745 -0.01659 2.86238 R6 2.04827 0.00036 -0.00072 0.00442 0.00371 2.05198 R7 2.04617 0.00087 -0.00066 0.00545 0.00479 2.05096 R8 2.94621 -0.00628 -0.00098 -0.01615 -0.01714 2.92908 R9 2.04802 0.00100 -0.00071 0.00603 0.00532 2.05333 R10 2.04733 0.00098 -0.00069 0.00590 0.00521 2.05254 R11 2.88198 -0.00508 0.00077 -0.02075 -0.01998 2.86200 R12 2.02393 0.00323 -0.00005 0.00853 0.00848 2.03241 R13 2.48364 0.00442 0.00211 -0.00246 -0.00035 2.48329 R14 2.02761 0.00136 -0.00015 0.00423 0.00408 2.03169 R15 2.02756 0.00005 -0.00015 0.00088 0.00073 2.02829 A1 2.05581 -0.00373 0.00105 -0.02721 -0.02617 2.02965 A2 2.11788 0.00129 -0.00064 0.01079 0.01014 2.12802 A3 2.10949 0.00243 -0.00041 0.01642 0.01600 2.12549 A4 2.08201 0.00042 0.00034 0.00314 0.00347 2.08548 A5 2.14656 0.00294 -0.00142 0.01966 0.01823 2.16479 A6 2.05457 -0.00335 0.00109 -0.02283 -0.02174 2.03282 A7 1.92209 0.00039 -0.00031 0.00032 -0.00002 1.92207 A8 1.87646 0.00416 0.00093 0.02995 0.03088 1.90733 A9 1.96927 -0.00371 -0.00160 -0.00753 -0.00909 1.96018 A10 1.88715 -0.00083 0.00064 -0.00846 -0.00795 1.87920 A11 1.89669 0.00171 0.00038 0.00063 0.00100 1.89770 A12 1.91051 -0.00165 0.00000 -0.01511 -0.01508 1.89544 A13 1.88972 0.00182 0.00057 -0.00242 -0.00189 1.88783 A14 1.90628 -0.00049 0.00012 -0.00632 -0.00615 1.90013 A15 1.99087 -0.00546 -0.00219 -0.01205 -0.01423 1.97664 A16 1.89268 -0.00128 0.00049 -0.01015 -0.00975 1.88293 A17 1.90921 0.00111 0.00004 -0.00002 -0.00007 1.90914 A18 1.87306 0.00439 0.00103 0.03082 0.03186 1.90493 A19 2.04952 -0.00336 0.00123 -0.02401 -0.02281 2.02671 A20 2.15421 0.00241 -0.00163 0.01838 0.01672 2.17093 A21 2.07940 0.00095 0.00041 0.00549 0.00587 2.08527 A22 2.11128 0.00260 -0.00046 0.01766 0.01720 2.12847 A23 2.11675 0.00099 -0.00061 0.00885 0.00824 2.12499 A24 2.05516 -0.00359 0.00107 -0.02651 -0.02544 2.02973 D1 -0.01584 0.00033 0.00043 0.00891 0.00935 -0.00649 D2 3.11445 0.00029 0.00074 0.00506 0.00579 3.12024 D3 3.12620 0.00005 0.00042 -0.00007 0.00036 3.12656 D4 -0.02670 0.00001 0.00073 -0.00392 -0.00320 -0.02990 D5 2.58957 0.00011 0.00078 -0.08673 -0.08593 2.50365 D6 0.53729 -0.00151 -0.00037 -0.09410 -0.09453 0.44276 D7 -1.57097 0.00002 0.00000 -0.09088 -0.09087 -1.66184 D8 -0.56316 0.00009 0.00108 -0.09037 -0.08925 -0.65240 D9 -2.61543 -0.00154 -0.00007 -0.09774 -0.09785 -2.71328 D10 1.55949 0.00000 0.00031 -0.09452 -0.09419 1.46529 D11 1.01871 0.00070 0.00078 -0.01227 -0.01149 1.00722 D12 3.07647 -0.00006 0.00178 -0.02934 -0.02755 3.04892 D13 -1.11115 0.00159 0.00175 -0.00241 -0.00069 -1.11183 D14 -3.12753 -0.00007 -0.00038 -0.01644 -0.01683 3.13882 D15 -1.06977 -0.00084 0.00062 -0.03350 -0.03289 -1.10267 D16 1.02579 0.00082 0.00058 -0.00658 -0.00603 1.01976 D17 -1.07001 -0.00102 0.00062 -0.03487 -0.03423 -1.10424 D18 0.98775 -0.00178 0.00162 -0.05193 -0.05029 0.93746 D19 3.08331 -0.00013 0.00159 -0.02501 -0.02342 3.05989 D20 0.57714 0.00110 -0.00146 0.17726 0.17578 0.75292 D21 -2.57548 0.00091 -0.00116 0.16285 0.16175 -2.41373 D22 -1.54197 0.00167 -0.00079 0.18866 0.18786 -1.35411 D23 1.58860 0.00148 -0.00049 0.17424 0.17383 1.76243 D24 2.69125 0.00014 -0.00200 0.18351 0.18141 2.87266 D25 -0.46137 -0.00005 -0.00170 0.16909 0.16738 -0.29399 D26 0.01354 0.00035 -0.00037 0.01653 0.01622 0.02976 D27 -3.12881 0.00040 -0.00035 0.01796 0.01767 -3.11113 D28 -3.13926 0.00014 -0.00006 0.00171 0.00158 -3.13767 D29 0.00158 0.00018 -0.00004 0.00314 0.00304 0.00462 Item Value Threshold Converged? Maximum Force 0.006277 0.000450 NO RMS Force 0.002257 0.000300 NO Maximum Displacement 0.347608 0.001800 NO RMS Displacement 0.110430 0.001200 NO Predicted change in Energy=-1.674877D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.034533 1.040834 0.735236 2 1 0 -4.557607 0.083951 0.829919 3 1 0 -5.945794 1.175763 1.289907 4 6 0 -4.529031 1.998867 -0.009541 5 1 0 -3.607677 1.828485 -0.538013 6 6 0 -5.174672 3.356014 -0.198308 7 1 0 -4.412721 4.127515 -0.255828 8 1 0 -5.802681 3.576492 0.658966 9 6 0 -6.045685 3.420250 -1.478819 10 1 0 -6.802522 2.643386 -1.413014 11 1 0 -6.554183 4.379518 -1.510022 12 6 0 -5.248666 3.238894 -2.753810 13 1 0 -4.505328 2.461722 -2.741075 14 6 0 -5.431328 3.941096 -3.849439 15 1 0 -6.160532 4.729160 -3.905213 16 1 0 -4.859848 3.758242 -4.739384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073335 0.000000 3 H 1.075296 1.825022 0.000000 4 C 1.314554 2.091031 2.091239 0.000000 5 H 2.068206 2.411846 3.038770 1.075735 0.000000 6 C 2.500240 3.484884 2.750073 1.514706 2.214547 7 H 3.300978 4.189302 3.667758 2.146003 2.452195 8 H 2.650553 3.711776 2.486377 2.134945 3.050628 9 C 3.403835 4.321521 3.565606 2.545457 3.059856 10 H 3.210753 4.076898 3.192754 2.748436 3.411265 11 H 4.300852 5.283326 4.298114 3.467013 4.016774 12 C 4.129257 4.824349 4.592836 3.096216 3.097072 13 H 3.792588 4.290516 4.469614 2.770574 2.461758 14 C 5.439505 6.126773 5.858721 4.396727 4.330632 15 H 6.033688 6.824134 6.297778 5.029171 5.125332 16 H 6.114432 6.678989 6.648370 5.057297 4.789928 6 7 8 9 10 6 C 0.000000 7 H 1.085860 0.000000 8 H 1.085322 1.752845 0.000000 9 C 1.550000 2.159283 2.157218 0.000000 10 H 2.152497 3.041853 2.482633 1.086577 0.000000 11 H 2.161297 2.494468 2.431895 1.086157 1.756484 12 C 2.559254 2.779994 3.473895 1.514507 2.137015 13 H 2.777309 2.993309 3.806063 2.210151 2.659671 14 C 3.706609 3.739834 4.538343 2.503708 3.082270 15 H 4.074138 4.090823 4.721062 2.759315 3.312651 16 H 4.569713 4.520902 5.483078 3.485933 4.010190 11 12 13 14 15 11 H 0.000000 12 C 2.133637 0.000000 13 H 3.064513 1.075504 0.000000 14 C 2.631709 1.314099 2.067485 0.000000 15 H 2.452377 2.092396 3.039110 1.075125 0.000000 16 H 3.699397 2.088877 2.408295 1.073325 1.824912 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 -2.627230 -0.434806 -0.398574 2 1 0 -3.238450 -1.313458 -0.478759 3 1 0 -2.925183 0.408707 -0.995207 4 6 0 -1.577861 -0.387705 0.391779 5 1 0 -1.321167 -1.248937 0.983043 6 6 0 -0.667853 0.816169 0.521810 7 1 0 -0.334617 0.923362 1.549699 8 1 0 -1.220066 1.712872 0.259304 9 6 0 0.576476 0.715131 -0.396850 10 1 0 0.232824 0.605405 -1.421796 11 1 0 1.138091 1.642476 -0.330826 12 6 0 1.486868 -0.442990 -0.045180 13 1 0 1.001247 -1.376634 0.176607 14 6 0 2.799086 -0.375752 -0.024647 15 1 0 3.325392 0.537506 -0.236437 16 1 0 3.405009 -1.231582 0.204347 --------------------------------------------------------------------- Rotational constants (GHZ): 9.6716610 1.6504898 1.5464857 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2459274371 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= 9.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999805 -0.019236 -0.004256 0.001678 Ang= -2.27 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=4722923. 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) = -231.689911048 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 -0.000636299 -0.001444088 0.002063237 2 1 -0.000112664 -0.000097285 -0.000052005 3 1 0.000113808 -0.000190498 -0.000114881 4 6 0.000662589 0.002741892 -0.001458604 5 1 -0.000367358 -0.000148712 -0.000374388 6 6 0.001281538 0.000457706 0.001174544 7 1 -0.000219032 -0.000745372 0.000423810 8 1 0.000189809 -0.000148075 -0.000592899 9 6 0.000093555 0.000936013 -0.001924550 10 1 0.000741701 -0.000097956 0.000135893 11 1 -0.000636432 -0.001269410 -0.000303693 12 6 -0.000808046 -0.001636200 0.003614730 13 1 -0.001028084 -0.000819599 -0.000330765 14 6 0.000437820 0.002418514 -0.002064214 15 1 0.000066951 -0.000305802 -0.000127463 16 1 0.000220145 0.000348872 -0.000068752 ------------------------------------------------------------------- Cartesian Forces: Max 0.003614730 RMS 0.001096789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003099238 RMS 0.000659494 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= -1.91D-03 DEPred=-1.67D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-01 DXNew= 8.4853D-01 1.4980D+00 Trust test= 1.14D+00 RLast= 4.99D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00239 0.00241 0.01248 0.01266 Eigenvalues --- 0.02681 0.02682 0.02692 0.02722 0.03940 Eigenvalues --- 0.04028 0.05333 0.05373 0.09182 0.09574 Eigenvalues --- 0.12776 0.13193 0.15250 0.15998 0.15999 Eigenvalues --- 0.16000 0.16002 0.16058 0.20859 0.21998 Eigenvalues --- 0.22016 0.24216 0.27418 0.28522 0.32321 Eigenvalues --- 0.37149 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37277 0.38067 Eigenvalues --- 0.53958 0.57152 RFO step: Lambda=-1.33255417D-03 EMin= 1.52203782D-03 Quartic linear search produced a step of 0.60935. Iteration 1 RMS(Cart)= 0.13447700 RMS(Int)= 0.03480537 Iteration 2 RMS(Cart)= 0.06024417 RMS(Int)= 0.00200091 Iteration 3 RMS(Cart)= 0.00297633 RMS(Int)= 0.00002393 Iteration 4 RMS(Cart)= 0.00000367 RMS(Int)= 0.00002371 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 0.00003 0.00068 -0.00010 0.00058 2.02889 R2 2.03201 -0.00018 0.00242 -0.00172 0.00070 2.03272 R3 2.48415 0.00258 0.00093 0.00458 0.00551 2.48965 R4 2.03284 -0.00011 0.00351 -0.00199 0.00152 2.03436 R5 2.86238 -0.00091 -0.01011 -0.00018 -0.01029 2.85209 R6 2.05198 -0.00071 0.00226 -0.00318 -0.00092 2.05106 R7 2.05096 -0.00061 0.00292 -0.00318 -0.00026 2.05070 R8 2.92908 0.00138 -0.01044 0.01256 0.00212 2.93120 R9 2.05333 -0.00044 0.00324 -0.00266 0.00058 2.05392 R10 2.05254 -0.00081 0.00317 -0.00405 -0.00087 2.05167 R11 2.86200 -0.00145 -0.01218 -0.00173 -0.01391 2.84809 R12 2.03241 -0.00012 0.00517 -0.00292 0.00225 2.03465 R13 2.48329 0.00310 -0.00021 0.00649 0.00628 2.48956 R14 2.03169 -0.00026 0.00249 -0.00207 0.00042 2.03211 R15 2.02829 0.00011 0.00044 0.00033 0.00078 2.02907 A1 2.02965 -0.00015 -0.01594 0.00569 -0.01027 2.01938 A2 2.12802 0.00001 0.00618 -0.00242 0.00375 2.13176 A3 2.12549 0.00014 0.00975 -0.00318 0.00655 2.13204 A4 2.08548 -0.00010 0.00212 -0.00189 0.00023 2.08570 A5 2.16479 0.00025 0.01111 -0.00273 0.00838 2.17317 A6 2.03282 -0.00015 -0.01325 0.00462 -0.00863 2.02420 A7 1.92207 -0.00034 -0.00001 -0.00443 -0.00446 1.91761 A8 1.90733 -0.00006 0.01881 -0.01006 0.00876 1.91609 A9 1.96018 0.00027 -0.00554 0.00590 0.00037 1.96055 A10 1.87920 0.00003 -0.00484 0.00163 -0.00329 1.87591 A11 1.89770 0.00011 0.00061 0.00084 0.00143 1.89913 A12 1.89544 -0.00002 -0.00919 0.00616 -0.00301 1.89243 A13 1.88783 0.00035 -0.00115 0.00358 0.00239 1.89022 A14 1.90013 0.00021 -0.00374 0.00382 0.00012 1.90025 A15 1.97664 -0.00054 -0.00867 0.00307 -0.00559 1.97105 A16 1.88293 -0.00024 -0.00594 -0.00077 -0.00677 1.87616 A17 1.90914 0.00004 -0.00004 -0.00059 -0.00069 1.90845 A18 1.90493 0.00020 0.01941 -0.00914 0.01028 1.91521 A19 2.02671 -0.00034 -0.01390 0.00355 -0.01040 2.01631 A20 2.17093 0.00044 0.01019 -0.00079 0.00934 2.18028 A21 2.08527 -0.00010 0.00358 -0.00222 0.00130 2.08657 A22 2.12847 -0.00001 0.01048 -0.00483 0.00565 2.13412 A23 2.12499 0.00018 0.00502 -0.00038 0.00464 2.12963 A24 2.02973 -0.00018 -0.01550 0.00521 -0.01030 2.01942 D1 -0.00649 -0.00011 0.00570 -0.00909 -0.00338 -0.00987 D2 3.12024 -0.00012 0.00353 -0.00863 -0.00512 3.11512 D3 3.12656 0.00008 0.00022 0.00364 0.00387 3.13043 D4 -0.02990 0.00008 -0.00195 0.00409 0.00213 -0.02777 D5 2.50365 -0.00043 -0.05236 -0.07080 -0.12315 2.38049 D6 0.44276 -0.00022 -0.05760 -0.06411 -0.12175 0.32101 D7 -1.66184 -0.00034 -0.05537 -0.06884 -0.12421 -1.78605 D8 -0.65240 -0.00043 -0.05438 -0.07041 -0.12477 -0.77717 D9 -2.71328 -0.00023 -0.05963 -0.06372 -0.12337 -2.83665 D10 1.46529 -0.00034 -0.05740 -0.06845 -0.12582 1.33947 D11 1.00722 -0.00002 -0.00700 -0.01925 -0.02624 0.98098 D12 3.04892 0.00000 -0.01679 -0.01612 -0.03291 3.01602 D13 -1.11183 0.00004 -0.00042 -0.02301 -0.02344 -1.13527 D14 3.13882 -0.00019 -0.01026 -0.02038 -0.03065 3.10818 D15 -1.10267 -0.00017 -0.02004 -0.01726 -0.03731 -1.13997 D16 1.01976 -0.00013 -0.00367 -0.02415 -0.02784 0.99192 D17 -1.10424 -0.00010 -0.02086 -0.01458 -0.03543 -1.13966 D18 0.93746 -0.00008 -0.03064 -0.01146 -0.04209 0.89537 D19 3.05989 -0.00004 -0.01427 -0.01835 -0.03262 3.02727 D20 0.75292 0.00075 0.10712 0.19529 0.30243 1.05535 D21 -2.41373 0.00095 0.09857 0.22071 0.31931 -2.09441 D22 -1.35411 0.00063 0.11447 0.18910 0.30358 -1.05053 D23 1.76243 0.00084 0.10592 0.21452 0.32046 2.08289 D24 2.87266 0.00079 0.11054 0.19568 0.30618 -3.10435 D25 -0.29399 0.00100 0.10200 0.22110 0.32306 0.02907 D26 0.02976 -0.00027 0.00988 -0.02421 -0.01432 0.01544 D27 -3.11113 -0.00041 0.01077 -0.03182 -0.02104 -3.13217 D28 -3.13767 -0.00006 0.00097 0.00208 0.00304 -3.13463 D29 0.00462 -0.00021 0.00185 -0.00552 -0.00367 0.00094 Item Value Threshold Converged? Maximum Force 0.003099 0.000450 NO RMS Force 0.000659 0.000300 NO Maximum Displacement 0.597000 0.001800 NO RMS Displacement 0.184546 0.001200 NO Predicted change in Energy=-1.371649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.944596 1.095385 0.834627 2 1 0 -4.449466 0.148467 0.939027 3 1 0 -5.778011 1.261258 1.494147 4 6 0 -4.555383 1.996738 -0.043892 5 1 0 -3.708889 1.789961 -0.676051 6 6 0 -5.230863 3.329241 -0.258441 7 1 0 -4.483602 4.110797 -0.352292 8 1 0 -5.848689 3.570377 0.600496 9 6 0 -6.126482 3.338862 -1.524837 10 1 0 -6.849416 2.531956 -1.437730 11 1 0 -6.680847 4.271841 -1.555920 12 6 0 -5.341658 3.170527 -2.800456 13 1 0 -4.782800 2.254018 -2.883853 14 6 0 -5.308620 4.043713 -3.786382 15 1 0 -5.844613 4.975115 -3.746749 16 1 0 -4.738874 3.871931 -4.680131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073642 0.000000 3 H 1.075668 1.819751 0.000000 4 C 1.317468 2.096058 2.097931 0.000000 5 H 2.071607 2.418974 3.044758 1.076538 0.000000 6 C 2.503370 3.487383 2.765409 1.509261 2.204583 7 H 3.273225 4.167582 3.633828 2.137641 2.468052 8 H 2.645333 3.712398 2.477022 2.136403 3.062384 9 C 3.463685 4.365963 3.681322 2.542213 2.994042 10 H 3.294797 4.133976 3.370235 2.737121 3.315663 11 H 4.338105 5.310936 4.379684 3.461202 3.970697 12 C 4.204486 4.890050 4.720098 3.097523 3.014132 13 H 3.898167 4.377085 4.598141 2.860645 2.498604 14 C 5.493531 6.183897 5.987184 4.331709 4.160853 15 H 6.070531 6.870187 6.423719 4.923819 4.912811 16 H 6.177709 6.747065 6.783593 5.004471 4.629052 6 7 8 9 10 6 C 0.000000 7 H 1.085375 0.000000 8 H 1.085186 1.750235 0.000000 9 C 1.551123 2.160972 2.155877 0.000000 10 H 2.155481 3.044338 2.496825 1.086885 0.000000 11 H 2.162036 2.510487 2.415506 1.085696 1.752023 12 C 2.549373 2.759325 3.461709 1.507146 2.130289 13 H 2.872221 3.153721 3.874224 2.197566 2.537603 14 C 3.600400 3.532440 4.445269 2.506052 3.189926 15 H 3.905622 3.757890 4.568571 2.773746 3.508593 16 H 4.481954 4.341937 5.404410 3.487908 4.094275 11 12 13 14 15 11 H 0.000000 12 C 2.134289 0.000000 13 H 3.072068 1.076693 0.000000 14 C 2.628689 1.317420 2.072210 0.000000 15 H 2.448185 2.098803 3.045720 1.075346 0.000000 16 H 3.700255 2.094874 2.417889 1.073736 1.819582 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 -2.701347 -0.374961 -0.280811 2 1 0 -3.319454 -1.244894 -0.398571 3 1 0 -3.087081 0.532927 -0.709774 4 6 0 -1.545381 -0.416644 0.349844 5 1 0 -1.205016 -1.346628 0.772001 6 6 0 -0.619927 0.763665 0.517989 7 1 0 -0.241191 0.793609 1.534700 8 1 0 -1.165693 1.685744 0.346125 9 6 0 0.581383 0.714974 -0.462045 10 1 0 0.192984 0.650775 -1.475131 11 1 0 1.136576 1.644676 -0.383629 12 6 0 1.501783 -0.450567 -0.205399 13 1 0 1.052711 -1.424982 -0.295499 14 6 0 2.778738 -0.349571 0.102465 15 1 0 3.270113 0.600901 0.209805 16 1 0 3.394559 -1.213497 0.267710 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0796075 1.6398378 1.5402467 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.2618261269 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999714 -0.023422 -0.004637 0.001457 Ang= -2.74 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=4722895. 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) = -231.691202382 A.U. after 13 cycles NFock= 13 Conv=0.38D-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 -0.000303790 0.000245134 0.000195130 2 1 0.000737153 0.000428664 -0.000546877 3 1 0.000226530 0.000893262 -0.000760598 4 6 0.000408084 -0.001874369 0.000726010 5 1 -0.000621798 -0.000392309 0.000252637 6 6 0.000178804 0.001662907 0.002154714 7 1 -0.000262869 -0.000072457 -0.000572894 8 1 0.000255087 -0.001096157 0.000096313 9 6 -0.002821143 0.000972389 -0.000824219 10 1 0.000843919 0.000139019 0.000594249 11 1 0.000676102 -0.000223541 -0.000629722 12 6 0.000841521 -0.000084696 -0.001900490 13 1 -0.000666331 0.000377966 -0.000822281 14 6 0.000848583 0.000648522 0.000728949 15 1 -0.000725826 -0.000942824 0.000787100 16 1 0.000385975 -0.000681510 0.000521979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002821143 RMS 0.000893607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002159222 RMS 0.000667115 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.29D-03 DEPred=-1.37D-03 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 8.31D-01 DXNew= 1.4270D+00 2.4920D+00 Trust test= 9.41D-01 RLast= 8.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00152 0.00239 0.00267 0.01255 0.01267 Eigenvalues --- 0.02681 0.02687 0.02698 0.02727 0.03955 Eigenvalues --- 0.04017 0.05342 0.05449 0.09165 0.09584 Eigenvalues --- 0.12772 0.13300 0.15871 0.16000 0.16000 Eigenvalues --- 0.16001 0.16020 0.16163 0.21014 0.21979 Eigenvalues --- 0.22022 0.24186 0.27554 0.28521 0.32171 Eigenvalues --- 0.37045 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37257 0.37955 Eigenvalues --- 0.53996 0.59619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.91938470D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.37767 -0.37767 Iteration 1 RMS(Cart)= 0.13754651 RMS(Int)= 0.00775299 Iteration 2 RMS(Cart)= 0.01258805 RMS(Int)= 0.00005240 Iteration 3 RMS(Cart)= 0.00005832 RMS(Int)= 0.00001614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02889 -0.00009 0.00022 -0.00024 -0.00002 2.02887 R2 2.03272 -0.00050 0.00027 -0.00128 -0.00102 2.03170 R3 2.48965 -0.00201 0.00208 -0.00638 -0.00430 2.48536 R4 2.03436 -0.00056 0.00057 -0.00135 -0.00078 2.03358 R5 2.85209 0.00080 -0.00389 0.00298 -0.00090 2.85119 R6 2.05106 -0.00018 -0.00035 0.00030 -0.00005 2.05101 R7 2.05070 -0.00031 -0.00010 -0.00014 -0.00024 2.05047 R8 2.93120 0.00162 0.00080 0.00444 0.00524 2.93644 R9 2.05392 -0.00062 0.00022 -0.00135 -0.00113 2.05279 R10 2.05167 -0.00052 -0.00033 -0.00069 -0.00102 2.05065 R11 2.84809 0.00101 -0.00525 0.00421 -0.00105 2.84705 R12 2.03465 -0.00060 0.00085 -0.00120 -0.00035 2.03431 R13 2.48956 -0.00216 0.00237 -0.00726 -0.00489 2.48468 R14 2.03211 -0.00043 0.00016 -0.00091 -0.00075 2.03136 R15 2.02907 -0.00012 0.00029 -0.00046 -0.00017 2.02890 A1 2.01938 0.00139 -0.00388 0.00936 0.00547 2.02485 A2 2.13176 -0.00059 0.00141 -0.00394 -0.00255 2.12922 A3 2.13204 -0.00081 0.00247 -0.00543 -0.00298 2.12906 A4 2.08570 -0.00009 0.00009 -0.00091 -0.00083 2.08488 A5 2.17317 -0.00062 0.00317 -0.00220 0.00096 2.17413 A6 2.02420 0.00071 -0.00326 0.00320 -0.00006 2.02413 A7 1.91761 0.00029 -0.00168 0.00202 0.00031 1.91792 A8 1.91609 -0.00077 0.00331 -0.00447 -0.00117 1.91492 A9 1.96055 0.00027 0.00014 -0.00141 -0.00129 1.95926 A10 1.87591 0.00037 -0.00124 0.00710 0.00587 1.88179 A11 1.89913 -0.00078 0.00054 -0.00930 -0.00877 1.89036 A12 1.89243 0.00064 -0.00114 0.00648 0.00535 1.89777 A13 1.89022 -0.00028 0.00090 -0.00358 -0.00267 1.88755 A14 1.90025 0.00039 0.00005 0.00001 0.00005 1.90030 A15 1.97105 -0.00057 -0.00211 -0.00651 -0.00863 1.96242 A16 1.87616 0.00025 -0.00256 0.00805 0.00548 1.88164 A17 1.90845 0.00055 -0.00026 0.00637 0.00609 1.91455 A18 1.91521 -0.00031 0.00388 -0.00361 0.00025 1.91546 A19 2.01631 0.00117 -0.00393 0.00682 0.00285 2.01916 A20 2.18028 -0.00105 0.00353 -0.00530 -0.00182 2.17846 A21 2.08657 -0.00012 0.00049 -0.00146 -0.00102 2.08555 A22 2.13412 -0.00100 0.00213 -0.00661 -0.00453 2.12959 A23 2.12963 -0.00042 0.00175 -0.00302 -0.00132 2.12831 A24 2.01942 0.00142 -0.00389 0.00974 0.00580 2.02522 D1 -0.00987 0.00018 -0.00128 0.01003 0.00876 -0.00111 D2 3.11512 0.00025 -0.00193 0.01679 0.01485 3.12997 D3 3.13043 -0.00001 0.00146 -0.00354 -0.00208 3.12835 D4 -0.02777 0.00005 0.00081 0.00321 0.00402 -0.02375 D5 2.38049 0.00003 -0.04651 -0.08156 -0.12807 2.25243 D6 0.32101 -0.00013 -0.04598 -0.08875 -0.13473 0.18629 D7 -1.78605 -0.00058 -0.04691 -0.09293 -0.13985 -1.92590 D8 -0.77717 0.00009 -0.04712 -0.07505 -0.12217 -0.89934 D9 -2.83665 -0.00007 -0.04659 -0.08224 -0.12883 -2.96548 D10 1.33947 -0.00052 -0.04752 -0.08643 -0.13395 1.20552 D11 0.98098 -0.00011 -0.00991 0.05263 0.04272 1.02370 D12 3.01602 0.00025 -0.01243 0.06023 0.04779 3.06380 D13 -1.13527 -0.00025 -0.00885 0.05127 0.04241 -1.09286 D14 3.10818 -0.00011 -0.01157 0.04779 0.03624 -3.13877 D15 -1.13997 0.00024 -0.01409 0.05539 0.04130 -1.09867 D16 0.99192 -0.00025 -0.01051 0.04643 0.03592 1.02785 D17 -1.13966 0.00025 -0.01338 0.05472 0.04134 -1.09832 D18 0.89537 0.00060 -0.01589 0.06232 0.04641 0.94179 D19 3.02727 0.00011 -0.01232 0.05336 0.04103 3.06830 D20 1.05535 0.00014 0.11422 0.07382 0.18804 1.24339 D21 -2.09441 0.00028 0.12059 0.08173 0.20232 -1.89210 D22 -1.05053 0.00049 0.11465 0.07820 0.19287 -0.85766 D23 2.08289 0.00062 0.12103 0.08611 0.20715 2.29004 D24 -3.10435 0.00004 0.11563 0.06680 0.18243 -2.92192 D25 0.02907 0.00017 0.12201 0.07471 0.19671 0.22578 D26 0.01544 -0.00064 -0.00541 -0.03019 -0.03561 -0.02017 D27 -3.13217 -0.00027 -0.00795 -0.00918 -0.01713 3.13389 D28 -3.13463 -0.00049 0.00115 -0.02196 -0.02080 3.12775 D29 0.00094 -0.00012 -0.00139 -0.00094 -0.00232 -0.00138 Item Value Threshold Converged? Maximum Force 0.002159 0.000450 NO RMS Force 0.000667 0.000300 NO Maximum Displacement 0.484057 0.001800 NO RMS Displacement 0.139599 0.001200 NO Predicted change in Energy=-3.358949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.852695 1.139521 0.867328 2 1 0 -4.325716 0.208689 0.959657 3 1 0 -5.601589 1.333507 1.613941 4 6 0 -4.588656 1.997408 -0.093948 5 1 0 -3.821874 1.766982 -0.812969 6 6 0 -5.301438 3.313155 -0.286753 7 1 0 -4.576525 4.115166 -0.382989 8 1 0 -5.918563 3.525638 0.580059 9 6 0 -6.202050 3.314618 -1.553043 10 1 0 -6.928240 2.512992 -1.452695 11 1 0 -6.746541 4.252319 -1.595588 12 6 0 -5.411022 3.127298 -2.821509 13 1 0 -5.004221 2.142765 -2.976691 14 6 0 -5.191386 4.066664 -3.714895 15 1 0 -5.588461 5.059748 -3.607063 16 1 0 -4.613830 3.883719 -4.601280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073630 0.000000 3 H 1.075130 1.822404 0.000000 4 C 1.315194 2.092543 2.093725 0.000000 5 H 2.068742 2.413366 3.040589 1.076124 0.000000 6 C 2.501591 3.484722 2.760750 1.508782 2.203784 7 H 3.239448 4.138377 3.574369 2.137426 2.503667 8 H 2.629097 3.699109 2.444346 2.135047 3.070750 9 C 3.522783 4.413739 3.783536 2.543038 2.933961 10 H 3.402472 4.231121 3.543366 2.754210 3.258111 11 H 4.397967 5.361027 4.486809 3.463526 3.917023 12 C 4.227352 4.898304 4.788238 3.064723 2.900014 13 H 3.975668 4.438002 4.699537 2.916167 2.494163 14 C 5.447903 6.122483 6.002909 4.213831 3.947820 15 H 5.994139 6.781020 6.414354 4.766500 4.665844 16 H 6.123181 6.671797 6.790304 4.886190 4.411244 6 7 8 9 10 6 C 0.000000 7 H 1.085348 0.000000 8 H 1.085060 1.753873 0.000000 9 C 1.553897 2.156904 2.162179 0.000000 10 H 2.155496 3.040032 2.485354 1.086289 0.000000 11 H 2.164116 2.489614 2.438657 1.085156 1.754619 12 C 2.543922 2.760190 3.462216 1.506592 2.133770 13 H 2.948544 3.286423 3.924134 2.198818 2.482233 14 C 3.511701 3.388511 4.389547 2.502123 3.247785 15 H 3.762636 3.508690 4.471516 2.764230 3.594757 16 H 4.406074 4.224800 5.355074 3.483973 4.141132 11 12 13 14 15 11 H 0.000000 12 C 2.133581 0.000000 13 H 3.064855 1.076509 0.000000 14 C 2.635230 1.314834 2.069145 0.000000 15 H 2.457463 2.093548 3.040969 1.074947 0.000000 16 H 3.703850 2.091715 2.413009 1.073647 1.822475 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 -2.720215 -0.378333 -0.189116 2 1 0 -3.323062 -1.256920 -0.320794 3 1 0 -3.178029 0.553770 -0.467496 4 6 0 -1.499314 -0.437269 0.296337 5 1 0 -1.085412 -1.391249 0.573193 6 6 0 -0.597366 0.756286 0.492143 7 1 0 -0.203220 0.759290 1.503390 8 1 0 -1.165076 1.670655 0.354338 9 6 0 0.599860 0.758076 -0.498433 10 1 0 0.202517 0.757972 -1.509444 11 1 0 1.165336 1.674465 -0.364145 12 6 0 1.505120 -0.431152 -0.308534 13 1 0 1.102934 -1.378768 -0.623402 14 6 0 2.713201 -0.380114 0.207918 15 1 0 3.159222 0.545441 0.524026 16 1 0 3.317070 -1.259622 0.328449 --------------------------------------------------------------------- Rotational constants (GHZ): 9.8186369 1.6685819 1.5607697 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.6927364195 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= 9.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.015919 -0.000815 0.000416 Ang= -1.83 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=4722833. 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) = -231.691485532 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000247803 -0.001010160 0.002228459 2 1 0.000065295 0.000103859 -0.000433800 3 1 -0.000183402 0.000164437 -0.000506770 4 6 0.000786491 0.000287918 -0.000965084 5 1 -0.000237160 0.000181457 0.000189296 6 6 0.000010171 0.000971847 0.000403467 7 1 0.000173174 -0.000138243 -0.000138013 8 1 0.000304733 -0.000500983 -0.000031001 9 6 -0.002362303 -0.000014280 0.000969937 10 1 0.000301986 0.000535011 -0.000116862 11 1 0.000512465 -0.000104421 -0.000102974 12 6 0.000789918 -0.002674239 -0.000207182 13 1 0.000128309 0.000634355 -0.000199713 14 6 -0.000290508 0.001848554 -0.001910190 15 1 0.000032202 -0.000072665 0.000488083 16 1 0.000216432 -0.000212448 0.000332347 ------------------------------------------------------------------- Cartesian Forces: Max 0.002674239 RMS 0.000828125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001850441 RMS 0.000499887 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.36D-04 R= 8.43D-01 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 2.4000D+00 1.7761D+00 Trust test= 8.43D-01 RLast= 5.92D-01 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00175 0.00239 0.00273 0.01253 0.01261 Eigenvalues --- 0.02660 0.02682 0.02708 0.02823 0.03988 Eigenvalues --- 0.04091 0.05361 0.05415 0.09099 0.09555 Eigenvalues --- 0.12720 0.13187 0.15084 0.15987 0.16000 Eigenvalues --- 0.16002 0.16017 0.16066 0.20911 0.21864 Eigenvalues --- 0.22030 0.24302 0.27534 0.28610 0.32008 Eigenvalues --- 0.36932 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37246 0.37257 0.37850 Eigenvalues --- 0.54030 0.61521 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.52087842D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86194 0.14369 -0.00563 Iteration 1 RMS(Cart)= 0.02177500 RMS(Int)= 0.00013898 Iteration 2 RMS(Cart)= 0.00020115 RMS(Int)= 0.00000566 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000566 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02887 -0.00010 0.00001 -0.00036 -0.00036 2.02851 R2 2.03170 -0.00019 0.00014 -0.00075 -0.00061 2.03109 R3 2.48536 0.00150 0.00062 0.00253 0.00315 2.48851 R4 2.03358 -0.00033 0.00012 -0.00106 -0.00094 2.03264 R5 2.85119 0.00039 0.00007 0.00232 0.00239 2.85357 R6 2.05101 0.00003 0.00000 -0.00028 -0.00027 2.05074 R7 2.05047 -0.00030 0.00003 -0.00106 -0.00103 2.04943 R8 2.93644 0.00100 -0.00071 0.00276 0.00205 2.93849 R9 2.05279 -0.00061 0.00016 -0.00207 -0.00191 2.05088 R10 2.05065 -0.00034 0.00014 -0.00127 -0.00114 2.04951 R11 2.84705 0.00178 0.00007 0.00675 0.00681 2.85386 R12 2.03431 -0.00050 0.00006 -0.00132 -0.00126 2.03304 R13 2.48468 0.00185 0.00071 0.00284 0.00355 2.48822 R14 2.03136 -0.00003 0.00011 -0.00028 -0.00017 2.03118 R15 2.02890 -0.00012 0.00003 -0.00049 -0.00046 2.02844 A1 2.02485 0.00055 -0.00081 0.00525 0.00442 2.02926 A2 2.12922 -0.00028 0.00037 -0.00258 -0.00222 2.12699 A3 2.12906 -0.00026 0.00045 -0.00256 -0.00213 2.12693 A4 2.08488 0.00028 0.00012 0.00141 0.00153 2.08640 A5 2.17413 -0.00034 -0.00009 -0.00261 -0.00270 2.17144 A6 2.02413 0.00006 -0.00004 0.00122 0.00118 2.02532 A7 1.91792 -0.00025 -0.00007 0.00001 -0.00005 1.91787 A8 1.91492 -0.00067 0.00021 -0.00518 -0.00497 1.90996 A9 1.95926 0.00089 0.00018 0.00179 0.00197 1.96123 A10 1.88179 0.00024 -0.00083 0.00311 0.00228 1.88407 A11 1.89036 -0.00021 0.00122 -0.00076 0.00046 1.89082 A12 1.89777 -0.00002 -0.00076 0.00116 0.00041 1.89818 A13 1.88755 0.00005 0.00038 0.00249 0.00286 1.89041 A14 1.90030 -0.00017 -0.00001 -0.00299 -0.00301 1.89730 A15 1.96242 0.00030 0.00116 -0.00184 -0.00069 1.96173 A16 1.88164 0.00011 -0.00079 0.00268 0.00189 1.88353 A17 1.91455 0.00005 -0.00085 0.00418 0.00334 1.91789 A18 1.91546 -0.00034 0.00002 -0.00427 -0.00425 1.91121 A19 2.01916 0.00099 -0.00045 0.00648 0.00603 2.02519 A20 2.17846 -0.00114 0.00030 -0.00656 -0.00625 2.17221 A21 2.08555 0.00015 0.00015 0.00004 0.00018 2.08574 A22 2.12959 -0.00036 0.00066 -0.00329 -0.00265 2.12694 A23 2.12831 -0.00015 0.00021 -0.00175 -0.00156 2.12675 A24 2.02522 0.00051 -0.00086 0.00514 0.00427 2.02949 D1 -0.00111 -0.00015 -0.00123 -0.00265 -0.00388 -0.00499 D2 3.12997 -0.00013 -0.00208 0.00010 -0.00198 3.12800 D3 3.12835 0.00029 0.00031 0.00815 0.00845 3.13680 D4 -0.02375 0.00031 -0.00054 0.01090 0.01036 -0.01339 D5 2.25243 -0.00009 0.01699 -0.00361 0.01338 2.26580 D6 0.18629 0.00016 0.01792 -0.00430 0.01362 0.19990 D7 -1.92590 0.00006 0.01861 -0.00338 0.01523 -1.91066 D8 -0.89934 -0.00007 0.01617 -0.00094 0.01522 -0.88412 D9 -2.96548 0.00018 0.01709 -0.00163 0.01546 -2.95002 D10 1.20552 0.00008 0.01779 -0.00071 0.01708 1.22260 D11 1.02370 -0.00010 -0.00605 -0.01281 -0.01886 1.00484 D12 3.06380 -0.00004 -0.00678 -0.00988 -0.01667 3.04714 D13 -1.09286 -0.00039 -0.00599 -0.01859 -0.02457 -1.11744 D14 -3.13877 0.00001 -0.00518 -0.01217 -0.01734 3.12707 D15 -1.09867 0.00008 -0.00591 -0.00924 -0.01515 -1.11382 D16 1.02785 -0.00028 -0.00512 -0.01794 -0.02306 1.00479 D17 -1.09832 0.00017 -0.00591 -0.00825 -0.01416 -1.11248 D18 0.94179 0.00024 -0.00664 -0.00532 -0.01197 0.92982 D19 3.06830 -0.00011 -0.00585 -0.01403 -0.01987 3.04843 D20 1.24339 0.00010 -0.02426 0.01244 -0.01183 1.23156 D21 -1.89210 0.00020 -0.02614 0.01971 -0.00642 -1.89852 D22 -0.85766 -0.00020 -0.02492 0.00762 -0.01731 -0.87497 D23 2.29004 -0.00010 -0.02680 0.01490 -0.01190 2.27813 D24 -2.92192 -0.00016 -0.02346 0.00439 -0.01907 -2.94098 D25 0.22578 -0.00006 -0.02534 0.01167 -0.01366 0.21213 D26 -0.02017 0.00016 0.00484 -0.00167 0.00317 -0.01700 D27 3.13389 -0.00029 0.00225 -0.01186 -0.00961 3.12428 D28 3.12775 0.00026 0.00289 0.00585 0.00874 3.13648 D29 -0.00138 -0.00019 0.00030 -0.00434 -0.00404 -0.00543 Item Value Threshold Converged? Maximum Force 0.001850 0.000450 NO RMS Force 0.000500 0.000300 NO Maximum Displacement 0.066390 0.001800 NO RMS Displacement 0.021787 0.001200 NO Predicted change in Energy=-4.855901D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.865144 1.140155 0.880914 2 1 0 -4.346507 0.205851 0.982741 3 1 0 -5.626719 1.343554 1.611561 4 6 0 -4.584182 1.989596 -0.085336 5 1 0 -3.811371 1.749971 -0.794074 6 6 0 -5.287474 3.309727 -0.292403 7 1 0 -4.556457 4.104493 -0.400238 8 1 0 -5.898439 3.533072 0.575358 9 6 0 -6.194969 3.305157 -1.555096 10 1 0 -6.916425 2.500776 -1.453602 11 1 0 -6.741822 4.240950 -1.593830 12 6 0 -5.405556 3.129308 -2.830479 13 1 0 -4.977155 2.155450 -2.990180 14 6 0 -5.209643 4.078086 -3.722200 15 1 0 -5.623593 5.062872 -3.603220 16 1 0 -4.627351 3.911167 -4.608354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073442 0.000000 3 H 1.074808 1.824479 0.000000 4 C 1.316864 2.092612 2.093732 0.000000 5 H 2.070724 2.414073 3.041011 1.075624 0.000000 6 C 2.502415 3.485033 2.757899 1.510047 2.205310 7 H 3.244061 4.141994 3.579885 2.138391 2.500806 8 H 2.624331 3.693893 2.437527 2.132159 3.067678 9 C 3.519916 4.411703 3.768091 2.546670 2.946065 10 H 3.392493 4.219826 3.521041 2.751874 3.261909 11 H 4.388759 5.353343 4.462386 3.464038 3.928376 12 C 4.245376 4.920248 4.792656 3.083733 2.931031 13 H 4.003591 4.470207 4.717746 2.935992 2.519196 14 C 5.471634 6.154322 6.008380 4.240256 3.993646 15 H 6.005865 6.800929 6.405254 4.785489 4.706460 16 H 6.153627 6.713314 6.802847 4.914468 4.459297 6 7 8 9 10 6 C 0.000000 7 H 1.085203 0.000000 8 H 1.084514 1.754772 0.000000 9 C 1.554979 2.158091 2.163032 0.000000 10 H 2.157838 3.041534 2.493714 1.085278 0.000000 11 H 2.162410 2.493813 2.432645 1.084554 1.754525 12 C 2.547219 2.752821 3.464922 1.510198 2.138590 13 H 2.950703 3.268570 3.931878 2.205530 2.498217 14 C 3.515670 3.385673 4.386397 2.502924 3.247699 15 H 3.761382 3.509468 4.458289 2.758776 3.585611 16 H 4.407372 4.213151 5.350653 3.485264 4.145060 11 12 13 14 15 11 H 0.000000 12 C 2.133227 0.000000 13 H 3.068087 1.075840 0.000000 14 C 2.627557 1.316711 2.070371 0.000000 15 H 2.442056 2.093642 3.040856 1.074855 0.000000 16 H 3.696904 2.092306 2.413171 1.073404 1.824614 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 -2.729970 -0.363260 -0.194161 2 1 0 -3.341857 -1.234616 -0.330581 3 1 0 -3.167698 0.575203 -0.482074 4 6 0 -1.511028 -0.439827 0.298228 5 1 0 -1.111429 -1.398383 0.578332 6 6 0 -0.595578 0.744261 0.498550 7 1 0 -0.195846 0.735288 1.507411 8 1 0 -1.159291 1.661876 0.370559 9 6 0 0.596463 0.746313 -0.499946 10 1 0 0.196292 0.740323 -1.508735 11 1 0 1.158137 1.664840 -0.369226 12 6 0 1.513335 -0.437594 -0.303962 13 1 0 1.117630 -1.394631 -0.595391 14 6 0 2.727423 -0.364194 0.200348 15 1 0 3.161870 0.572274 0.499675 16 1 0 3.338313 -1.236370 0.335692 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9489800 1.6546794 1.5523518 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4369210216 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000262 -0.000107 0.000055 Ang= 0.03 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=4722833. 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) = -231.691526580 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 -0.000108281 0.000175390 -0.000629256 2 1 0.000039101 0.000027831 -0.000003980 3 1 0.000145047 0.000128013 0.000072299 4 6 -0.000038351 -0.000161668 0.000581721 5 1 0.000050955 -0.000006601 -0.000016370 6 6 0.000073889 -0.000314392 0.000044586 7 1 -0.000002674 -0.000018655 -0.000024387 8 1 -0.000030985 0.000006577 0.000077496 9 6 -0.000149394 0.000075242 -0.000166969 10 1 0.000056190 0.000040923 -0.000024994 11 1 0.000014200 0.000077954 -0.000201274 12 6 0.000113026 0.000162399 -0.000092525 13 1 -0.000075459 0.000063009 0.000034590 14 6 0.000119760 -0.000113233 0.000471692 15 1 -0.000109892 -0.000102269 -0.000044847 16 1 -0.000097132 -0.000040523 -0.000077782 ------------------------------------------------------------------- Cartesian Forces: Max 0.000629256 RMS 0.000172276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000641438 RMS 0.000124010 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -4.10D-05 DEPred=-4.86D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 7.92D-02 DXNew= 2.9871D+00 2.3769D-01 Trust test= 8.45D-01 RLast= 7.92D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00181 0.00239 0.00290 0.01254 0.01275 Eigenvalues --- 0.02681 0.02685 0.02716 0.03040 0.03945 Eigenvalues --- 0.04262 0.05317 0.05370 0.09157 0.09508 Eigenvalues --- 0.12750 0.12931 0.14523 0.15964 0.16001 Eigenvalues --- 0.16001 0.16035 0.16075 0.20405 0.21594 Eigenvalues --- 0.22003 0.24410 0.28025 0.28793 0.31776 Eigenvalues --- 0.36794 0.37214 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37249 0.37305 0.37763 Eigenvalues --- 0.53969 0.64035 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.19641237D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85672 0.16709 -0.08528 0.06147 Iteration 1 RMS(Cart)= 0.00749651 RMS(Int)= 0.00002541 Iteration 2 RMS(Cart)= 0.00003932 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02851 -0.00001 0.00001 -0.00005 -0.00003 2.02848 R2 2.03109 -0.00003 0.00002 -0.00009 -0.00007 2.03102 R3 2.48851 -0.00064 -0.00089 0.00019 -0.00071 2.48781 R4 2.03264 0.00005 0.00002 0.00004 0.00006 2.03270 R5 2.85357 -0.00010 0.00027 -0.00041 -0.00014 2.85343 R6 2.05074 -0.00001 0.00009 -0.00011 -0.00001 2.05072 R7 2.04943 0.00008 0.00016 -0.00002 0.00014 2.04957 R8 2.93849 0.00016 -0.00030 0.00091 0.00061 2.93909 R9 2.05088 -0.00007 0.00021 -0.00045 -0.00024 2.05064 R10 2.04951 0.00007 0.00019 -0.00006 0.00013 2.04964 R11 2.85386 -0.00027 -0.00015 -0.00011 -0.00026 2.85360 R12 2.03304 -0.00009 0.00003 -0.00036 -0.00032 2.03272 R13 2.48822 -0.00043 -0.00101 0.00071 -0.00030 2.48793 R14 2.03118 -0.00006 -0.00002 -0.00010 -0.00011 2.03107 R15 2.02844 0.00002 0.00001 0.00001 0.00002 2.02846 A1 2.02926 0.00006 0.00013 0.00026 0.00039 2.02965 A2 2.12699 -0.00001 0.00003 -0.00011 -0.00008 2.12691 A3 2.12693 -0.00005 -0.00017 -0.00015 -0.00032 2.12661 A4 2.08640 -0.00002 -0.00025 0.00028 0.00003 2.08643 A5 2.17144 0.00003 -0.00011 0.00005 -0.00005 2.17138 A6 2.02532 -0.00001 0.00036 -0.00035 0.00001 2.02532 A7 1.91787 -0.00004 0.00029 -0.00105 -0.00076 1.91711 A8 1.90996 0.00001 0.00015 -0.00013 0.00001 1.90997 A9 1.96123 0.00002 -0.00034 0.00081 0.00048 1.96171 A10 1.88407 0.00001 0.00001 0.00001 0.00003 1.88409 A11 1.89082 -0.00004 -0.00036 0.00012 -0.00024 1.89059 A12 1.89818 0.00003 0.00025 0.00022 0.00048 1.89866 A13 1.89041 0.00002 -0.00062 0.00085 0.00023 1.89064 A14 1.89730 0.00021 0.00042 0.00095 0.00137 1.89867 A15 1.96173 -0.00017 0.00024 -0.00054 -0.00031 1.96142 A16 1.88353 -0.00001 0.00028 0.00012 0.00039 1.88393 A17 1.91789 0.00004 -0.00029 -0.00010 -0.00039 1.91750 A18 1.91121 -0.00008 -0.00002 -0.00122 -0.00124 1.90997 A19 2.02519 0.00003 -0.00016 0.00055 0.00040 2.02558 A20 2.17221 -0.00015 0.00028 -0.00118 -0.00089 2.17131 A21 2.08574 0.00011 -0.00013 0.00065 0.00052 2.08626 A22 2.12694 -0.00005 -0.00008 -0.00021 -0.00029 2.12666 A23 2.12675 0.00002 -0.00009 0.00019 0.00009 2.12685 A24 2.02949 0.00002 0.00016 0.00002 0.00018 2.02967 D1 -0.00499 0.00005 0.00097 0.00026 0.00123 -0.00376 D2 3.12800 0.00002 0.00095 -0.00189 -0.00094 3.12706 D3 3.13680 -0.00016 -0.00150 -0.00205 -0.00355 3.13326 D4 -0.01339 -0.00019 -0.00152 -0.00420 -0.00572 -0.01911 D5 2.26580 0.00002 0.00260 -0.00028 0.00232 2.26812 D6 0.19990 0.00003 0.00233 0.00041 0.00274 0.20264 D7 -1.91066 -0.00003 0.00212 -0.00031 0.00181 -1.90886 D8 -0.88412 -0.00001 0.00258 -0.00236 0.00022 -0.88390 D9 -2.95002 0.00000 0.00230 -0.00167 0.00063 -2.94939 D10 1.22260 -0.00006 0.00210 -0.00239 -0.00030 1.22230 D11 1.00484 0.00001 0.00533 0.00018 0.00551 1.01036 D12 3.04714 0.00012 0.00555 0.00131 0.00686 3.05399 D13 -1.11744 0.00006 0.00597 0.00007 0.00604 -1.11140 D14 3.12707 -0.00005 0.00523 -0.00054 0.00470 3.13176 D15 -1.11382 0.00006 0.00545 0.00059 0.00604 -1.10778 D16 1.00479 0.00000 0.00587 -0.00065 0.00522 1.01001 D17 -1.11248 -0.00005 0.00519 -0.00033 0.00486 -1.10762 D18 0.92982 0.00007 0.00541 0.00079 0.00620 0.93602 D19 3.04843 0.00001 0.00583 -0.00044 0.00538 3.05381 D20 1.23156 -0.00006 -0.01242 0.00041 -0.01201 1.21955 D21 -1.89852 -0.00010 -0.01389 -0.00113 -0.01502 -1.91353 D22 -0.87497 0.00001 -0.01159 -0.00024 -0.01183 -0.88680 D23 2.27813 -0.00004 -0.01306 -0.00178 -0.01484 2.26330 D24 -2.94098 0.00004 -0.01174 0.00041 -0.01133 -2.95232 D25 0.21213 0.00000 -0.01322 -0.00113 -0.01434 0.19778 D26 -0.01700 -0.00010 -0.00042 -0.00026 -0.00068 -0.01768 D27 3.12428 0.00013 0.00226 0.00252 0.00479 3.12907 D28 3.13648 -0.00015 -0.00193 -0.00185 -0.00379 3.13270 D29 -0.00543 0.00009 0.00075 0.00093 0.00168 -0.00374 Item Value Threshold Converged? Maximum Force 0.000641 0.000450 NO RMS Force 0.000124 0.000300 YES Maximum Displacement 0.023217 0.001800 NO RMS Displacement 0.007503 0.001200 NO Predicted change in Energy=-4.275948D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.867347 1.136797 0.877087 2 1 0 -4.348631 0.202307 0.976604 3 1 0 -5.628533 1.338978 1.608420 4 6 0 -4.583564 1.990221 -0.084309 5 1 0 -3.809033 1.753435 -0.792173 6 6 0 -5.287490 3.310340 -0.288736 7 1 0 -4.556303 4.105458 -0.392679 8 1 0 -5.900018 3.530806 0.578752 9 6 0 -6.192371 3.309790 -1.553707 10 1 0 -6.917171 2.508318 -1.454382 11 1 0 -6.735185 4.247891 -1.595262 12 6 0 -5.400565 3.130669 -2.826988 13 1 0 -4.966190 2.158653 -2.980502 14 6 0 -5.212574 4.074720 -3.725175 15 1 0 -5.635879 5.056300 -3.613382 16 1 0 -4.631953 3.905503 -4.612006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073425 0.000000 3 H 1.074769 1.824654 0.000000 4 C 1.316490 2.092215 2.093181 0.000000 5 H 2.070435 2.413656 3.040593 1.075657 0.000000 6 C 2.501990 3.484596 2.757133 1.509973 2.205275 7 H 3.243763 4.141575 3.578754 2.137771 2.500004 8 H 2.624250 3.693777 2.436807 2.132159 3.067687 9 C 3.519424 4.411156 3.768429 2.547283 2.946604 10 H 3.393906 4.221940 3.522599 2.755221 3.266327 11 H 4.390926 5.355079 4.466545 3.465476 3.928056 12 C 4.240285 4.914182 4.789047 3.080650 2.927494 13 H 3.991861 4.457281 4.708373 2.926211 2.508386 14 C 5.470958 6.152130 6.008705 4.242251 3.995096 15 H 6.009780 6.803398 6.409817 4.791927 4.712271 16 H 6.152340 6.710178 6.802494 4.916370 4.460910 6 7 8 9 10 6 C 0.000000 7 H 1.085196 0.000000 8 H 1.084588 1.754842 0.000000 9 C 1.555301 2.158192 2.163723 0.000000 10 H 2.158201 3.041671 2.492733 1.085153 0.000000 11 H 2.163754 2.492793 2.436812 1.084622 1.754730 12 C 2.547115 2.754788 3.465347 1.510062 2.138097 13 H 2.945374 3.264183 3.927230 2.205535 2.501526 14 C 3.521222 3.396641 4.392290 2.502078 3.242802 15 H 3.771342 3.527395 4.468880 2.757216 3.577037 16 H 4.413005 4.224740 5.356525 3.484677 4.140644 11 12 13 14 15 11 H 0.000000 12 C 2.132262 0.000000 13 H 3.068085 1.075669 0.000000 14 C 2.623902 1.316553 2.070400 0.000000 15 H 2.436146 2.093285 3.040621 1.074795 0.000000 16 H 3.693448 2.092229 2.413504 1.073417 1.824678 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 -2.727846 -0.365921 -0.198113 2 1 0 -3.337927 -1.238763 -0.332981 3 1 0 -3.166747 0.571169 -0.488556 4 6 0 -1.511429 -0.438462 0.300096 5 1 0 -1.111448 -1.395262 0.585734 6 6 0 -0.598072 0.747615 0.497625 7 1 0 -0.201491 0.742934 1.507749 8 1 0 -1.162718 1.664003 0.364444 9 6 0 0.597568 0.747000 -0.497065 10 1 0 0.201056 0.741555 -1.507167 11 1 0 1.162417 1.663437 -0.364802 12 6 0 1.510634 -0.439134 -0.297853 13 1 0 1.109715 -1.396653 -0.579784 14 6 0 2.728913 -0.365523 0.195796 15 1 0 3.169159 0.572260 0.482029 16 1 0 3.339377 -1.238125 0.330425 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9453269 1.6555548 1.5519553 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4512107848 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000885 0.000106 0.000023 Ang= 0.10 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=4722833. 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) = -231.691529987 A.U. after 9 cycles NFock= 9 Conv=0.86D-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 0.000108996 0.000090493 -0.000049538 2 1 0.000003532 -0.000002266 0.000018198 3 1 -0.000031271 -0.000025182 -0.000022572 4 6 -0.000193549 -0.000081130 0.000003926 5 1 0.000017297 -0.000007290 0.000005655 6 6 0.000085238 -0.000038489 0.000043304 7 1 -0.000032550 0.000054646 -0.000026025 8 1 -0.000027578 0.000020196 0.000000723 9 6 0.000157559 0.000005782 -0.000078915 10 1 -0.000005418 -0.000058925 0.000030068 11 1 0.000015267 0.000003436 0.000020884 12 6 -0.000099670 0.000191170 -0.000078060 13 1 0.000006487 0.000000379 0.000031249 14 6 -0.000089402 -0.000173196 0.000079665 15 1 0.000045971 -0.000005699 0.000015213 16 1 0.000039091 0.000026074 0.000006225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000193549 RMS 0.000068416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000179178 RMS 0.000039252 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 4 5 6 7 DE= -3.41D-06 DEPred=-4.28D-06 R= 7.97D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-02 DXNew= 2.9871D+00 1.1493D-01 Trust test= 7.97D-01 RLast= 3.83D-02 DXMaxT set to 1.78D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.00241 0.00286 0.01257 0.01325 Eigenvalues --- 0.02679 0.02685 0.02723 0.03476 0.03962 Eigenvalues --- 0.04373 0.05332 0.05375 0.09114 0.09779 Eigenvalues --- 0.12823 0.12946 0.14815 0.15933 0.16001 Eigenvalues --- 0.16001 0.16031 0.16069 0.20797 0.21680 Eigenvalues --- 0.22160 0.24590 0.27877 0.28758 0.31945 Eigenvalues --- 0.36852 0.37163 0.37226 0.37230 0.37230 Eigenvalues --- 0.37230 0.37248 0.37263 0.37285 0.37743 Eigenvalues --- 0.54126 0.62437 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.36127133D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.66801 0.27785 0.06526 -0.02770 0.01658 Iteration 1 RMS(Cart)= 0.00165232 RMS(Int)= 0.00000156 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02848 0.00001 0.00002 0.00000 0.00002 2.02850 R2 2.03102 0.00000 0.00003 -0.00002 0.00001 2.03103 R3 2.48781 -0.00010 -0.00008 -0.00010 -0.00018 2.48763 R4 2.03270 0.00001 0.00000 0.00004 0.00004 2.03273 R5 2.85343 -0.00003 0.00008 -0.00023 -0.00015 2.85329 R6 2.05072 0.00002 0.00003 0.00002 0.00005 2.05078 R7 2.04957 0.00002 0.00001 0.00005 0.00006 2.04963 R8 2.93909 -0.00006 -0.00029 0.00016 -0.00013 2.93896 R9 2.05064 0.00005 0.00016 -0.00005 0.00011 2.05075 R10 2.04964 -0.00001 0.00002 -0.00001 0.00001 2.04965 R11 2.85360 -0.00010 -0.00006 -0.00029 -0.00035 2.85325 R12 2.03272 0.00000 0.00013 -0.00012 0.00001 2.03273 R13 2.48793 -0.00018 -0.00025 -0.00002 -0.00027 2.48765 R14 2.03107 -0.00002 0.00003 -0.00006 -0.00003 2.03104 R15 2.02846 0.00001 0.00000 0.00003 0.00003 2.02849 A1 2.02965 -0.00001 -0.00014 0.00000 -0.00013 2.02952 A2 2.12691 0.00001 0.00006 0.00003 0.00009 2.12700 A3 2.12661 0.00000 0.00008 -0.00004 0.00004 2.12666 A4 2.08643 -0.00003 -0.00010 -0.00001 -0.00012 2.08631 A5 2.17138 0.00004 0.00004 0.00019 0.00022 2.17160 A6 2.02532 -0.00001 0.00008 -0.00017 -0.00009 2.02523 A7 1.91711 0.00007 0.00033 0.00005 0.00039 1.91750 A8 1.90997 0.00003 0.00011 0.00009 0.00020 1.91017 A9 1.96171 -0.00006 -0.00029 0.00012 -0.00017 1.96154 A10 1.88409 -0.00001 -0.00001 -0.00002 -0.00004 1.88406 A11 1.89059 -0.00003 -0.00007 -0.00016 -0.00023 1.89035 A12 1.89866 0.00000 -0.00007 -0.00008 -0.00015 1.89851 A13 1.89064 -0.00004 -0.00030 0.00006 -0.00024 1.89040 A14 1.89867 -0.00004 -0.00029 0.00017 -0.00013 1.89854 A15 1.96142 0.00006 0.00014 0.00000 0.00013 1.96155 A16 1.88393 0.00002 -0.00006 0.00018 0.00012 1.88405 A17 1.91750 -0.00001 0.00003 -0.00006 -0.00003 1.91747 A18 1.90997 0.00000 0.00047 -0.00033 0.00014 1.91011 A19 2.02558 -0.00006 -0.00025 -0.00004 -0.00029 2.02529 A20 2.17131 0.00006 0.00046 -0.00020 0.00027 2.17158 A21 2.08626 -0.00001 -0.00022 0.00023 0.00002 2.08628 A22 2.12666 -0.00001 0.00009 -0.00007 0.00002 2.12668 A23 2.12685 0.00002 -0.00004 0.00016 0.00012 2.12697 A24 2.02967 -0.00001 -0.00006 -0.00008 -0.00014 2.02954 D1 -0.00376 0.00000 -0.00005 -0.00040 -0.00044 -0.00420 D2 3.12706 0.00002 0.00067 0.00039 0.00106 3.12812 D3 3.13326 0.00002 0.00063 -0.00051 0.00012 3.13338 D4 -0.01911 0.00005 0.00135 0.00027 0.00162 -0.01749 D5 2.26812 0.00001 -0.00088 0.00004 -0.00084 2.26729 D6 0.20264 -0.00003 -0.00113 -0.00001 -0.00114 0.20150 D7 -1.90886 -0.00002 -0.00092 -0.00005 -0.00097 -1.90983 D8 -0.88390 0.00004 -0.00019 0.00080 0.00062 -0.88329 D9 -2.94939 -0.00001 -0.00044 0.00075 0.00031 -2.94907 D10 1.22230 0.00001 -0.00023 0.00071 0.00048 1.22278 D11 1.01036 -0.00001 0.00010 0.00035 0.00045 1.01081 D12 3.05399 -0.00002 -0.00030 0.00069 0.00040 3.05439 D13 -1.11140 -0.00001 0.00019 0.00038 0.00057 -1.11083 D14 3.13176 0.00002 0.00029 0.00038 0.00067 3.13244 D15 -1.10778 0.00001 -0.00011 0.00072 0.00062 -1.10717 D16 1.01001 0.00002 0.00038 0.00041 0.00079 1.01080 D17 -1.10762 0.00000 0.00020 0.00022 0.00042 -1.10720 D18 0.93602 -0.00002 -0.00020 0.00056 0.00036 0.93638 D19 3.05381 0.00000 0.00029 0.00025 0.00054 3.05435 D20 1.21955 -0.00001 0.00171 -0.00017 0.00153 1.22108 D21 -1.91353 0.00002 0.00229 0.00042 0.00271 -1.91082 D22 -0.88680 0.00001 0.00198 -0.00021 0.00177 -0.88503 D23 2.26330 0.00003 0.00256 0.00039 0.00295 2.26625 D24 -2.95232 -0.00001 0.00175 -0.00020 0.00155 -2.95076 D25 0.19778 0.00001 0.00233 0.00040 0.00273 0.20052 D26 -0.01768 0.00003 -0.00010 0.00029 0.00018 -0.01749 D27 3.12907 -0.00005 -0.00091 -0.00058 -0.00149 3.12758 D28 3.13270 0.00005 0.00050 0.00090 0.00141 3.13410 D29 -0.00374 -0.00003 -0.00030 0.00004 -0.00027 -0.00401 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.007018 0.001800 NO RMS Displacement 0.001653 0.001200 NO Predicted change in Energy=-4.175012D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.866360 1.137210 0.876738 2 1 0 -4.346755 0.203220 0.976402 3 1 0 -5.627675 1.338686 1.608140 4 6 0 -4.583940 1.990474 -0.085072 5 1 0 -3.809264 1.754218 -0.792986 6 6 0 -5.288117 3.310435 -0.289082 7 1 0 -4.557387 4.105973 -0.393305 8 1 0 -5.900640 3.530769 0.578482 9 6 0 -6.193261 3.309675 -1.553779 10 1 0 -6.918055 2.508194 -1.453849 11 1 0 -6.735972 4.247844 -1.595283 12 6 0 -5.402061 3.130036 -2.827143 13 1 0 -4.969290 2.157344 -2.980960 14 6 0 -5.211587 4.074301 -3.724370 15 1 0 -5.632166 5.056926 -3.611639 16 1 0 -4.630278 3.904883 -4.610731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073434 0.000000 3 H 1.074776 1.824592 0.000000 4 C 1.316397 2.092191 2.093127 0.000000 5 H 2.070297 2.413551 3.040509 1.075677 0.000000 6 C 2.501983 3.484594 2.757271 1.509894 2.205161 7 H 3.243768 4.141491 3.578991 2.138001 2.500037 8 H 2.624465 3.693979 2.437198 2.132255 3.067721 9 C 3.519614 4.411515 3.768609 2.547019 2.946471 10 H 3.394213 4.222630 3.522585 2.754937 3.266465 11 H 4.391171 5.355455 4.466927 3.465212 3.927781 12 C 4.239937 4.913947 4.788692 3.080077 2.927058 13 H 3.991629 4.457226 4.707814 2.926176 2.509064 14 C 5.469541 6.150647 6.007694 4.240373 3.992782 15 H 6.008008 6.801534 6.408699 4.789424 4.709103 16 H 6.150452 6.708110 6.801068 4.914132 4.458093 6 7 8 9 10 6 C 0.000000 7 H 1.085224 0.000000 8 H 1.084619 1.754867 0.000000 9 C 1.555232 2.157980 2.163573 0.000000 10 H 2.158001 3.041448 2.492220 1.085211 0.000000 11 H 2.163604 2.492210 2.436643 1.084628 1.754862 12 C 2.547014 2.754904 3.465177 1.509876 2.137957 13 H 2.945756 3.265391 3.927256 2.205180 2.500569 14 C 3.520022 3.394846 4.391442 2.501960 3.243453 15 H 3.769349 3.523796 4.467477 2.757264 3.578492 16 H 4.411663 4.222846 5.355531 3.484558 4.141324 11 12 13 14 15 11 H 0.000000 12 C 2.132204 0.000000 13 H 3.067810 1.075676 0.000000 14 C 2.624287 1.316409 2.070287 0.000000 15 H 2.436944 2.093153 3.040515 1.074778 0.000000 16 H 3.693845 2.092181 2.413498 1.073432 1.824600 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 -2.727538 -0.366280 -0.197359 2 1 0 -3.337625 -1.239219 -0.331639 3 1 0 -3.166781 0.570622 -0.487914 4 6 0 -1.510714 -0.438516 0.299655 5 1 0 -1.110498 -1.395234 0.585307 6 6 0 -0.597736 0.747687 0.497580 7 1 0 -0.200714 0.742972 1.507561 8 1 0 -1.162472 1.664104 0.364716 9 6 0 0.597657 0.747630 -0.497297 10 1 0 0.200682 0.742912 -1.507283 11 1 0 1.162508 1.663990 -0.364459 12 6 0 1.510555 -0.438608 -0.299348 13 1 0 1.109736 -1.395539 -0.583436 14 6 0 2.727792 -0.366257 0.196668 15 1 0 3.167441 0.570748 0.486284 16 1 0 3.337630 -1.239289 0.331468 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9381029 1.6562939 1.5525905 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4675696899 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000186 -0.000007 0.000012 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530329 A.U. after 8 cycles NFock= 8 Conv=0.70D-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 0.000003247 -0.000016264 0.000015753 2 1 -0.000004271 -0.000001496 -0.000003600 3 1 -0.000005779 -0.000002599 -0.000002393 4 6 0.000018890 0.000043181 0.000009663 5 1 -0.000008724 -0.000010627 -0.000008405 6 6 0.000009364 -0.000014940 0.000004548 7 1 -0.000001760 -0.000000933 -0.000000723 8 1 -0.000004241 0.000002004 -0.000004633 9 6 -0.000011792 0.000002187 -0.000035878 10 1 -0.000004154 -0.000008352 0.000011966 11 1 0.000000871 -0.000005699 0.000010208 12 6 0.000017573 0.000021670 0.000020794 13 1 -0.000017462 -0.000008493 -0.000006644 14 6 0.000029294 0.000006174 0.000002346 15 1 -0.000011304 -0.000005098 -0.000006126 16 1 -0.000009753 -0.000000716 -0.000006878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043181 RMS 0.000013089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000021788 RMS 0.000006849 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 4 5 6 7 8 DE= -3.42D-07 DEPred=-4.18D-07 R= 8.18D-01 Trust test= 8.18D-01 RLast= 6.86D-03 DXMaxT set to 1.78D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00172 0.00238 0.00296 0.01257 0.01542 Eigenvalues --- 0.02682 0.02697 0.02780 0.03823 0.03972 Eigenvalues --- 0.04470 0.05329 0.05367 0.09196 0.09483 Eigenvalues --- 0.12832 0.12919 0.14671 0.15906 0.15996 Eigenvalues --- 0.16001 0.16015 0.16050 0.20510 0.21663 Eigenvalues --- 0.22405 0.24507 0.27824 0.28843 0.32340 Eigenvalues --- 0.36809 0.37177 0.37213 0.37227 0.37230 Eigenvalues --- 0.37230 0.37235 0.37260 0.37293 0.37715 Eigenvalues --- 0.54038 0.65175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.18274286D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71383 0.20807 0.06332 0.01772 -0.00295 Iteration 1 RMS(Cart)= 0.00055681 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 R2 2.03103 0.00000 0.00001 0.00000 0.00000 2.03104 R3 2.48763 0.00002 0.00005 -0.00003 0.00002 2.48765 R4 2.03273 0.00000 0.00000 0.00001 0.00001 2.03274 R5 2.85329 -0.00001 0.00002 -0.00005 -0.00004 2.85325 R6 2.05078 0.00000 -0.00001 0.00001 0.00000 2.05078 R7 2.04963 0.00000 -0.00001 0.00001 0.00000 2.04964 R8 2.93896 0.00001 -0.00002 0.00005 0.00003 2.93899 R9 2.05075 0.00001 0.00001 0.00001 0.00003 2.05078 R10 2.04965 -0.00001 0.00000 -0.00001 -0.00001 2.04964 R11 2.85325 0.00000 0.00002 -0.00005 -0.00004 2.85322 R12 2.03273 0.00000 0.00004 -0.00003 0.00001 2.03274 R13 2.48765 0.00001 0.00003 -0.00004 -0.00001 2.48764 R14 2.03104 0.00000 0.00002 -0.00002 0.00000 2.03103 R15 2.02849 0.00000 0.00000 0.00001 0.00000 2.02850 A1 2.02952 0.00000 -0.00004 0.00003 -0.00001 2.02951 A2 2.12700 0.00000 0.00001 0.00000 0.00000 2.12700 A3 2.12666 0.00000 0.00004 -0.00003 0.00001 2.12666 A4 2.08631 -0.00001 0.00001 -0.00004 -0.00004 2.08628 A5 2.17160 0.00001 -0.00002 0.00006 0.00004 2.17164 A6 2.02523 0.00000 0.00001 -0.00002 -0.00001 2.02523 A7 1.91750 0.00000 -0.00005 0.00010 0.00005 1.91754 A8 1.91017 0.00000 0.00001 0.00001 0.00003 1.91019 A9 1.96154 0.00001 -0.00002 0.00004 0.00002 1.96156 A10 1.88406 0.00000 -0.00001 0.00002 0.00001 1.88407 A11 1.89035 0.00000 0.00005 -0.00009 -0.00004 1.89032 A12 1.89851 -0.00001 0.00002 -0.00008 -0.00006 1.89844 A13 1.89040 -0.00001 0.00000 -0.00007 -0.00007 1.89033 A14 1.89854 -0.00001 -0.00003 -0.00006 -0.00009 1.89845 A15 1.96155 0.00000 -0.00003 0.00003 0.00000 1.96155 A16 1.88405 0.00000 -0.00008 0.00009 0.00001 1.88407 A17 1.91747 0.00001 0.00001 0.00007 0.00007 1.91754 A18 1.91011 0.00000 0.00012 -0.00005 0.00007 1.91018 A19 2.02529 -0.00001 -0.00003 -0.00003 -0.00006 2.02523 A20 2.17158 0.00001 0.00008 -0.00001 0.00007 2.17165 A21 2.08628 0.00000 -0.00005 0.00005 0.00000 2.08627 A22 2.12668 0.00000 0.00004 -0.00006 -0.00002 2.12666 A23 2.12697 0.00000 -0.00002 0.00005 0.00003 2.12699 A24 2.02954 0.00000 -0.00002 0.00001 -0.00001 2.02952 D1 -0.00420 0.00000 0.00011 0.00005 0.00016 -0.00404 D2 3.12812 -0.00001 -0.00016 -0.00017 -0.00033 3.12779 D3 3.13338 0.00001 0.00011 0.00039 0.00050 3.13388 D4 -0.01749 0.00000 -0.00016 0.00017 0.00001 -0.01748 D5 2.26729 0.00000 -0.00052 0.00052 0.00001 2.26729 D6 0.20150 0.00000 -0.00049 0.00044 -0.00005 0.20145 D7 -1.90983 0.00001 -0.00050 0.00050 0.00000 -1.90982 D8 -0.88329 -0.00001 -0.00078 0.00031 -0.00046 -0.88375 D9 -2.94907 -0.00001 -0.00075 0.00023 -0.00052 -2.94959 D10 1.22278 0.00000 -0.00076 0.00029 -0.00047 1.22232 D11 1.01081 0.00000 -0.00016 0.00002 -0.00013 1.01067 D12 3.05439 0.00000 -0.00026 0.00006 -0.00020 3.05419 D13 -1.11083 0.00000 -0.00015 -0.00003 -0.00018 -1.11100 D14 3.13244 0.00001 -0.00020 0.00011 -0.00009 3.13235 D15 -1.10717 0.00000 -0.00030 0.00014 -0.00016 -1.10732 D16 1.01080 0.00000 -0.00019 0.00006 -0.00013 1.01067 D17 -1.10720 0.00000 -0.00017 0.00003 -0.00014 -1.10734 D18 0.93638 -0.00001 -0.00027 0.00007 -0.00021 0.93618 D19 3.05435 0.00000 -0.00016 -0.00002 -0.00018 3.05417 D20 1.22108 0.00001 0.00123 0.00027 0.00150 1.22258 D21 -1.91082 0.00000 0.00109 -0.00004 0.00105 -1.90977 D22 -0.88503 0.00001 0.00124 0.00030 0.00154 -0.88349 D23 2.26625 0.00000 0.00110 -0.00001 0.00109 2.26734 D24 -2.95076 0.00000 0.00126 0.00018 0.00144 -2.94932 D25 0.20052 -0.00001 0.00112 -0.00013 0.00099 0.20150 D26 -0.01749 -0.00001 -0.00015 0.00009 -0.00006 -0.01756 D27 3.12758 0.00002 0.00014 0.00024 0.00039 3.12796 D28 3.13410 -0.00002 -0.00030 -0.00023 -0.00053 3.13357 D29 -0.00401 0.00000 0.00000 -0.00008 -0.00008 -0.00409 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002226 0.001800 NO RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-3.991839D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.866098 1.137444 0.876911 2 1 0 -4.346548 0.203414 0.976487 3 1 0 -5.627407 1.338886 1.608332 4 6 0 -4.583865 1.990636 -0.085032 5 1 0 -3.809495 1.754174 -0.793215 6 6 0 -5.288212 3.310456 -0.289212 7 1 0 -4.557626 4.106105 -0.393600 8 1 0 -5.900773 3.530846 0.578313 9 6 0 -6.193430 3.309412 -1.553872 10 1 0 -6.918015 2.507744 -1.453786 11 1 0 -6.736364 4.247448 -1.595288 12 6 0 -5.402257 3.129935 -2.827254 13 1 0 -4.970468 2.156901 -2.981687 14 6 0 -5.211079 4.074478 -3.724031 15 1 0 -5.631078 5.057304 -3.610908 16 1 0 -4.630092 3.905007 -4.610594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073433 0.000000 3 H 1.074778 1.824589 0.000000 4 C 1.316406 2.092201 2.093141 0.000000 5 H 2.070287 2.413530 3.040509 1.075680 0.000000 6 C 2.502000 3.484599 2.757320 1.509873 2.205139 7 H 3.243810 4.141580 3.579059 2.138016 2.500195 8 H 2.624516 3.694044 2.437285 2.132257 3.067751 9 C 3.519654 4.411453 3.768672 2.547030 2.946271 10 H 3.394147 4.222393 3.522565 2.754840 3.266056 11 H 4.391103 5.355320 4.466844 3.465158 3.927632 12 C 4.240085 4.914009 4.788838 3.080186 2.926930 13 H 3.992363 4.457862 4.708396 2.927066 2.509872 14 C 5.469355 6.150400 6.007569 4.240060 3.992234 15 H 6.007579 6.801063 6.408362 4.788831 4.708314 16 H 6.150432 6.708030 6.801077 4.914027 4.457785 6 7 8 9 10 6 C 0.000000 7 H 1.085224 0.000000 8 H 1.084620 1.754873 0.000000 9 C 1.555245 2.157963 2.163537 0.000000 10 H 2.157971 3.041412 2.492177 1.085225 0.000000 11 H 2.163546 2.492173 2.436447 1.084621 1.754876 12 C 2.547008 2.754810 3.465131 1.509857 2.138004 13 H 2.946366 3.266195 3.927695 2.205124 2.500103 14 C 3.519611 3.394079 4.391056 2.501985 3.243810 15 H 3.768647 3.522520 4.466808 2.757310 3.579055 16 H 4.411458 4.222408 5.355313 3.484581 4.141543 11 12 13 14 15 11 H 0.000000 12 C 2.132233 0.000000 13 H 3.067715 1.075680 0.000000 14 C 2.624492 1.316404 2.070283 0.000000 15 H 2.437262 2.093137 3.040504 1.074775 0.000000 16 H 3.694011 2.092194 2.413518 1.073434 1.824591 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 -2.727580 -0.366265 -0.197069 2 1 0 -3.337583 -1.239232 -0.331545 3 1 0 -3.166882 0.570646 -0.487515 4 6 0 -1.510653 -0.438520 0.299714 5 1 0 -1.110245 -1.395324 0.584821 6 6 0 -0.597607 0.747623 0.497533 7 1 0 -0.200369 0.742875 1.507429 8 1 0 -1.162302 1.664083 0.364783 9 6 0 0.597620 0.747607 -0.497564 10 1 0 0.200390 0.742829 -1.507464 11 1 0 1.162332 1.664060 -0.364840 12 6 0 1.510647 -0.438521 -0.299698 13 1 0 1.110329 -1.395302 -0.585010 14 6 0 2.727551 -0.366267 0.197137 15 1 0 3.166869 0.570651 0.487528 16 1 0 3.337598 -1.239222 0.331497 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9369870 1.6563437 1.5526923 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4682435797 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\react_gauche.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 -0.000005 -0.000005 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722833. 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) = -231.691530354 A.U. after 7 cycles NFock= 7 Conv=0.75D-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 -0.000012698 -0.000013016 -0.000000578 2 1 0.000002118 0.000002537 0.000000137 3 1 0.000005407 0.000004901 0.000005691 4 6 -0.000000214 0.000008550 -0.000011340 5 1 0.000004882 0.000002196 0.000002480 6 6 0.000006200 -0.000000753 0.000013598 7 1 0.000000130 -0.000002901 0.000001701 8 1 0.000000955 0.000000806 0.000000635 9 6 -0.000006648 0.000003344 -0.000005712 10 1 0.000002026 0.000002182 -0.000002733 11 1 -0.000000676 -0.000000769 0.000003191 12 6 -0.000011642 -0.000017561 -0.000003060 13 1 0.000006471 0.000000314 0.000002189 14 6 0.000001560 0.000006503 -0.000010696 15 1 0.000000323 0.000002891 0.000001480 16 1 0.000001807 0.000000776 0.000003018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000017561 RMS 0.000005951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000013965 RMS 0.000003486 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 4 5 6 7 8 9 DE= -2.57D-08 DEPred=-3.99D-08 R= 6.44D-01 Trust test= 6.44D-01 RLast= 3.43D-03 DXMaxT set to 1.78D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00162 0.00240 0.00299 0.01264 0.01705 Eigenvalues --- 0.02679 0.02733 0.03383 0.03916 0.04163 Eigenvalues --- 0.04441 0.05339 0.05386 0.09175 0.09516 Eigenvalues --- 0.12825 0.12929 0.14845 0.15863 0.15980 Eigenvalues --- 0.16001 0.16022 0.16056 0.20652 0.21622 Eigenvalues --- 0.22422 0.24817 0.27604 0.28905 0.32335 Eigenvalues --- 0.36846 0.37165 0.37201 0.37227 0.37230 Eigenvalues --- 0.37231 0.37249 0.37285 0.37290 0.37749 Eigenvalues --- 0.54129 0.65924 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.11309282D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.68408 0.24658 0.05026 0.01487 0.00422 Iteration 1 RMS(Cart)= 0.00006527 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02849 0.00000 0.00000 0.00000 0.00000 2.02849 R2 2.03104 0.00000 0.00000 0.00000 0.00000 2.03104 R3 2.48765 0.00001 0.00001 0.00001 0.00002 2.48766 R4 2.03274 0.00000 0.00000 0.00000 0.00000 2.03274 R5 2.85325 -0.00001 0.00002 -0.00003 -0.00001 2.85323 R6 2.05078 0.00000 0.00000 0.00000 0.00000 2.05077 R7 2.04964 0.00000 0.00000 0.00000 0.00000 2.04963 R8 2.93899 0.00001 -0.00002 0.00006 0.00004 2.93902 R9 2.05078 0.00000 0.00000 0.00000 0.00000 2.05077 R10 2.04964 0.00000 0.00001 -0.00001 0.00000 2.04963 R11 2.85322 0.00001 0.00001 0.00001 0.00002 2.85323 R12 2.03274 0.00000 0.00001 0.00000 0.00000 2.03274 R13 2.48764 0.00001 0.00001 0.00001 0.00002 2.48766 R14 2.03103 0.00000 0.00001 0.00000 0.00001 2.03104 R15 2.02850 0.00000 0.00000 0.00000 0.00000 2.02849 A1 2.02951 0.00000 -0.00001 0.00002 0.00001 2.02952 A2 2.12700 0.00000 0.00000 -0.00001 -0.00001 2.12700 A3 2.12666 0.00000 0.00001 -0.00001 0.00000 2.12666 A4 2.08628 0.00000 0.00001 -0.00001 0.00000 2.08628 A5 2.17164 0.00000 -0.00002 0.00001 -0.00001 2.17164 A6 2.02523 0.00000 0.00000 0.00000 0.00001 2.02523 A7 1.91754 0.00000 -0.00003 0.00001 -0.00002 1.91752 A8 1.91019 0.00000 0.00000 0.00001 0.00001 1.91020 A9 1.96156 0.00000 -0.00001 0.00000 -0.00001 1.96155 A10 1.88407 0.00000 -0.00001 0.00001 0.00000 1.88406 A11 1.89032 0.00000 0.00003 -0.00002 0.00001 1.89033 A12 1.89844 0.00000 0.00002 -0.00001 0.00001 1.89845 A13 1.89033 0.00000 0.00002 -0.00002 0.00000 1.89033 A14 1.89845 0.00000 0.00002 -0.00003 -0.00001 1.89844 A15 1.96155 0.00000 0.00000 0.00000 0.00000 1.96156 A16 1.88407 0.00000 -0.00003 0.00002 -0.00001 1.88406 A17 1.91754 0.00000 -0.00003 0.00001 -0.00001 1.91753 A18 1.91018 0.00000 0.00001 0.00002 0.00003 1.91021 A19 2.02523 0.00000 0.00001 0.00000 0.00000 2.02523 A20 2.17165 0.00000 0.00000 -0.00001 0.00000 2.17164 A21 2.08627 0.00000 -0.00001 0.00001 0.00000 2.08627 A22 2.12666 0.00000 0.00002 -0.00002 0.00000 2.12666 A23 2.12699 0.00000 -0.00001 0.00001 0.00000 2.12699 A24 2.02952 0.00000 -0.00001 0.00001 0.00000 2.02953 D1 -0.00404 0.00000 -0.00003 0.00005 0.00002 -0.00402 D2 3.12779 0.00000 0.00006 0.00001 0.00007 3.12786 D3 3.13388 -0.00001 -0.00013 -0.00008 -0.00021 3.13366 D4 -0.01748 -0.00001 -0.00005 -0.00012 -0.00017 -0.01765 D5 2.26729 0.00000 -0.00004 -0.00001 -0.00005 2.26724 D6 0.20145 0.00000 -0.00002 -0.00003 -0.00004 0.20141 D7 -1.90982 0.00000 -0.00003 -0.00002 -0.00006 -1.90988 D8 -0.88375 0.00000 0.00004 -0.00004 -0.00001 -0.88376 D9 -2.94959 0.00000 0.00006 -0.00006 0.00000 -2.94959 D10 1.22232 0.00000 0.00005 -0.00006 -0.00001 1.22231 D11 1.01067 0.00000 -0.00001 0.00001 0.00000 1.01067 D12 3.05419 0.00000 -0.00002 0.00001 -0.00002 3.05417 D13 -1.11100 0.00000 0.00000 0.00001 0.00002 -1.11099 D14 3.13235 0.00000 -0.00003 0.00001 -0.00002 3.13233 D15 -1.10732 0.00000 -0.00004 0.00001 -0.00003 -1.10736 D16 1.01067 0.00000 -0.00002 0.00001 0.00000 1.01067 D17 -1.10734 0.00000 -0.00002 0.00001 -0.00001 -1.10735 D18 0.93618 0.00000 -0.00003 0.00000 -0.00003 0.93615 D19 3.05417 0.00000 0.00000 0.00000 0.00000 3.05417 D20 1.22258 0.00000 -0.00030 0.00015 -0.00015 1.22243 D21 -1.90977 0.00000 -0.00021 0.00025 0.00004 -1.90973 D22 -0.88349 0.00000 -0.00031 0.00017 -0.00014 -0.88363 D23 2.26734 0.00000 -0.00022 0.00027 0.00005 2.26739 D24 -2.94932 0.00000 -0.00027 0.00012 -0.00014 -2.94947 D25 0.20150 0.00000 -0.00017 0.00022 0.00005 0.20155 D26 -0.01756 0.00000 0.00001 -0.00010 -0.00009 -0.01765 D27 3.12796 -0.00001 -0.00007 -0.00008 -0.00015 3.12782 D28 3.13357 0.00000 0.00011 0.00001 0.00011 3.13368 D29 -0.00409 0.00000 0.00003 0.00003 0.00006 -0.00404 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000248 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-4.095766D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3164 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0757 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5099 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0852 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0846 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5552 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0852 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0846 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5099 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0757 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3164 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0748 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2826 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8683 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8487 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.5349 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.4261 -DE/DX = 0.0 ! ! A6 A(5,4,6) 116.0369 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.867 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.446 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.3892 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.949 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3072 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.7727 -DE/DX = 0.0 ! ! A13 A(6,9,10) 108.3077 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.7733 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.3886 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.9491 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.8671 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.4452 -DE/DX = 0.0 ! ! A19 A(9,12,13) 116.037 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.4263 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.5347 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8488 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8678 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2831 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.2315 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.2092 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.5579 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -1.0015 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 129.9064 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 11.5425 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -109.4248 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -50.6352 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -168.9991 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 70.0336 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 57.9073 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 174.992 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -63.6559 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 179.4703 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.445 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 57.9071 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -63.4458 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 53.6389 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 174.9911 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 70.0489 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -109.422 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -50.6202 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 129.9089 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -168.9839 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 11.5453 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.006 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.2191 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.5404 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.2345 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.866098 1.137444 0.876911 2 1 0 -4.346548 0.203414 0.976487 3 1 0 -5.627407 1.338886 1.608332 4 6 0 -4.583865 1.990636 -0.085032 5 1 0 -3.809495 1.754174 -0.793215 6 6 0 -5.288212 3.310456 -0.289212 7 1 0 -4.557626 4.106105 -0.393600 8 1 0 -5.900773 3.530846 0.578313 9 6 0 -6.193430 3.309412 -1.553872 10 1 0 -6.918015 2.507744 -1.453786 11 1 0 -6.736364 4.247448 -1.595288 12 6 0 -5.402257 3.129935 -2.827254 13 1 0 -4.970468 2.156901 -2.981687 14 6 0 -5.211079 4.074478 -3.724031 15 1 0 -5.631078 5.057304 -3.610908 16 1 0 -4.630092 3.905007 -4.610594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073433 0.000000 3 H 1.074778 1.824589 0.000000 4 C 1.316406 2.092201 2.093141 0.000000 5 H 2.070287 2.413530 3.040509 1.075680 0.000000 6 C 2.502000 3.484599 2.757320 1.509873 2.205139 7 H 3.243810 4.141580 3.579059 2.138016 2.500195 8 H 2.624516 3.694044 2.437285 2.132257 3.067751 9 C 3.519654 4.411453 3.768672 2.547030 2.946271 10 H 3.394147 4.222393 3.522565 2.754840 3.266056 11 H 4.391103 5.355320 4.466844 3.465158 3.927632 12 C 4.240085 4.914009 4.788838 3.080186 2.926930 13 H 3.992363 4.457862 4.708396 2.927066 2.509872 14 C 5.469355 6.150400 6.007569 4.240060 3.992234 15 H 6.007579 6.801063 6.408362 4.788831 4.708314 16 H 6.150432 6.708030 6.801077 4.914027 4.457785 6 7 8 9 10 6 C 0.000000 7 H 1.085224 0.000000 8 H 1.084620 1.754873 0.000000 9 C 1.555245 2.157963 2.163537 0.000000 10 H 2.157971 3.041412 2.492177 1.085225 0.000000 11 H 2.163546 2.492173 2.436447 1.084621 1.754876 12 C 2.547008 2.754810 3.465131 1.509857 2.138004 13 H 2.946366 3.266195 3.927695 2.205124 2.500103 14 C 3.519611 3.394079 4.391056 2.501985 3.243810 15 H 3.768647 3.522520 4.466808 2.757310 3.579055 16 H 4.411458 4.222408 5.355313 3.484581 4.141543 11 12 13 14 15 11 H 0.000000 12 C 2.132233 0.000000 13 H 3.067715 1.075680 0.000000 14 C 2.624492 1.316404 2.070283 0.000000 15 H 2.437262 2.093137 3.040504 1.074775 0.000000 16 H 3.694011 2.092194 2.413518 1.073434 1.824591 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 -2.727580 -0.366265 -0.197069 2 1 0 -3.337583 -1.239232 -0.331545 3 1 0 -3.166882 0.570646 -0.487515 4 6 0 -1.510653 -0.438520 0.299714 5 1 0 -1.110245 -1.395324 0.584821 6 6 0 -0.597607 0.747623 0.497533 7 1 0 -0.200369 0.742875 1.507429 8 1 0 -1.162302 1.664083 0.364783 9 6 0 0.597620 0.747607 -0.497564 10 1 0 0.200390 0.742829 -1.507464 11 1 0 1.162332 1.664060 -0.364840 12 6 0 1.510647 -0.438521 -0.299698 13 1 0 1.110329 -1.395302 -0.585010 14 6 0 2.727551 -0.366267 0.197137 15 1 0 3.166869 0.570651 0.487528 16 1 0 3.337598 -1.239222 0.331497 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9369870 1.6563437 1.5526923 ********************************************************************** 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 -- -11.17195 -11.17194 -11.16801 -11.16785 -11.15785 Alpha occ. eigenvalues -- -11.15785 -1.09951 -1.05163 -0.97618 -0.86652 Alpha occ. eigenvalues -- -0.77538 -0.73716 -0.65879 -0.64044 -0.61206 Alpha occ. eigenvalues -- -0.56500 -0.55840 -0.53462 -0.50902 -0.47433 Alpha occ. eigenvalues -- -0.45904 -0.37322 -0.35205 Alpha virt. eigenvalues -- 0.18513 0.18929 0.28324 0.29464 0.31106 Alpha virt. eigenvalues -- 0.32003 0.33533 0.34623 0.36225 0.37545 Alpha virt. eigenvalues -- 0.38047 0.39773 0.45088 0.49785 0.52814 Alpha virt. eigenvalues -- 0.58398 0.61658 0.85083 0.89121 0.94309 Alpha virt. eigenvalues -- 0.94645 0.98749 1.01038 1.02239 1.03409 Alpha virt. eigenvalues -- 1.09214 1.09387 1.11380 1.11962 1.13217 Alpha virt. eigenvalues -- 1.19801 1.20944 1.28289 1.30803 1.33161 Alpha virt. eigenvalues -- 1.34871 1.37780 1.39428 1.41410 1.43200 Alpha virt. eigenvalues -- 1.43667 1.45673 1.63143 1.64855 1.67813 Alpha virt. eigenvalues -- 1.72744 1.76912 1.99123 2.09024 2.35752 Alpha virt. eigenvalues -- 2.49757 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.196558 0.396484 0.399740 0.541314 -0.041781 -0.081029 2 H 0.396484 0.466163 -0.021693 -0.051308 -0.001997 0.002588 3 H 0.399740 -0.021693 0.469889 -0.054866 0.002280 -0.001878 4 C 0.541314 -0.051308 -0.054866 5.292908 0.398315 0.269575 5 H -0.041781 -0.001997 0.002280 0.398315 0.454058 -0.038320 6 C -0.081029 0.002588 -0.001878 0.269575 -0.038320 5.452937 7 H 0.001476 -0.000060 0.000056 -0.046026 -0.000702 0.382233 8 H 0.001129 0.000060 0.002309 -0.050737 0.002159 0.391615 9 C 0.000615 -0.000067 0.000052 -0.089715 -0.000600 0.249674 10 H 0.001359 -0.000012 0.000085 -0.000136 0.000242 -0.048030 11 H -0.000035 0.000001 -0.000002 0.003776 -0.000032 -0.039392 12 C 0.000114 0.000002 0.000000 0.000236 0.001727 -0.089722 13 H 0.000110 -0.000002 0.000000 0.001726 0.000275 -0.000599 14 C 0.000000 0.000000 0.000000 0.000114 0.000110 0.000616 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000052 16 H 0.000000 0.000000 0.000000 0.000002 -0.000002 -0.000067 7 8 9 10 11 12 1 C 0.001476 0.001129 0.000615 0.001359 -0.000035 0.000114 2 H -0.000060 0.000060 -0.000067 -0.000012 0.000001 0.000002 3 H 0.000056 0.002309 0.000052 0.000085 -0.000002 0.000000 4 C -0.046026 -0.050737 -0.089715 -0.000136 0.003776 0.000236 5 H -0.000702 0.002159 -0.000600 0.000242 -0.000032 0.001727 6 C 0.382233 0.391615 0.249674 -0.048030 -0.039392 -0.089722 7 H 0.503029 -0.022053 -0.048031 0.003401 -0.000591 -0.000136 8 H -0.022053 0.496407 -0.039393 -0.000592 -0.002239 0.003777 9 C -0.048031 -0.039393 5.452950 0.382234 0.391618 0.269565 10 H 0.003401 -0.000592 0.382234 0.503028 -0.022052 -0.046026 11 H -0.000591 -0.002239 0.391618 -0.022052 0.496406 -0.050741 12 C -0.000136 0.003777 0.269565 -0.046026 -0.050741 5.292929 13 H 0.000242 -0.000032 -0.038321 -0.000702 0.002159 0.398317 14 C 0.001359 -0.000035 -0.081031 0.001476 0.001129 0.541313 15 H 0.000085 -0.000002 -0.001878 0.000056 0.002309 -0.054866 16 H -0.000012 0.000001 0.002588 -0.000060 0.000060 -0.051309 13 14 15 16 1 C 0.000110 0.000000 0.000000 0.000000 2 H -0.000002 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.001726 0.000114 0.000000 0.000002 5 H 0.000275 0.000110 0.000000 -0.000002 6 C -0.000599 0.000616 0.000052 -0.000067 7 H 0.000242 0.001359 0.000085 -0.000012 8 H -0.000032 -0.000035 -0.000002 0.000001 9 C -0.038321 -0.081031 -0.001878 0.002588 10 H -0.000702 0.001476 0.000056 -0.000060 11 H 0.002159 0.001129 0.002309 0.000060 12 C 0.398317 0.541313 -0.054866 -0.051309 13 H 0.454058 -0.041781 0.002280 -0.001997 14 C -0.041781 5.196558 0.399741 0.396485 15 H 0.002280 0.399741 0.469887 -0.021692 16 H -0.001997 0.396485 -0.021692 0.466162 Mulliken charges: 1 1 C -0.416055 2 H 0.209842 3 H 0.204027 4 C -0.215179 5 H 0.224267 6 C -0.450255 7 H 0.225731 8 H 0.217625 9 C -0.450261 10 H 0.225729 11 H 0.217627 12 C -0.215179 13 H 0.224267 14 C -0.416054 15 H 0.204028 16 H 0.209842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002186 4 C 0.009088 6 C -0.006899 9 C -0.006906 12 C 0.009087 14 C -0.002184 Electronic spatial extent (au): = 815.8554 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.1281 Z= -0.0003 Tot= 0.1281 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8388 YY= -36.5659 ZZ= -41.5245 XY= 0.0000 XZ= 2.1788 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1376 YY= 2.4105 ZZ= -2.5481 XY= 0.0000 XZ= 2.1788 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -1.6800 ZZZ= -0.0008 XYY= 0.0002 XXY= -0.4896 XXZ= -0.0019 XZZ= 0.0001 YZZ= 1.2947 YYZ= -0.0007 XYZ= 0.7492 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -854.3944 YYYY= -147.2980 ZZZZ= -92.3590 XXXY= -0.0006 XXXZ= 35.2114 YYYX= 0.0001 YYYZ= 0.0009 ZZZX= 2.2378 ZZZY= 0.0007 XXYY= -156.3738 XXZZ= -180.4191 YYZZ= -42.7003 XXYZ= 0.0015 YYXZ= 1.9374 ZZXY= -0.0002 N-N= 2.164682435797D+02 E-N=-9.711236145512D+02 KE= 2.312816330461D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|SG2613|26-Oct-2015 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_ga uche||0,1|C,-4.8660982247,1.1374437147,0.876910582|H,-4.3465478153,0.2 034143664,0.9764872965|H,-5.6274070868,1.3388859343,1.6083318303|C,-4. 5838650667,1.9906358947,-0.0850320036|H,-3.8094949343,1.7541739311,-0. 7932153747|C,-5.2882120666,3.3104555442,-0.2892117715|H,-4.5576264537, 4.1061052208,-0.3935998665|H,-5.9007727584,3.5308458201,0.5783126657|C ,-6.1934300543,3.3094119685,-1.5538723794|H,-6.9180152508,2.507743708, -1.4537859134|H,-6.7363636247,4.2474475763,-1.5952883556|C,-5.40225655 05,3.1299346399,-2.827253835|H,-4.9704679094,2.1569005269,-2.981687139 6|C,-5.2110794173,4.0744779645,-3.7240312928|H,-5.6310782261,5.0573035 756,-3.6109078848|H,-4.6300921905,3.9050068641,-4.6105941375||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6915304|RMSD=7.472e-009|RMSF=5.951e -006|Dipole=-0.031871,0.0318033,0.0226299|Quadrupole=-0.6964459,1.0246 432,-0.3281973,-1.0852241,-1.9585133,-0.4412933|PG=C01 [X(C6H10)]||@ IF OTHER PEOPLE ARE GOING TO TALK, CONVERSATION IS SIMPLY IMPOSSIBLE. -- WHISTLER'S PRINCIPLE Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 26 14:44:46 2015.