Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11924. 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 01-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\e)\anti2B3LYP631Gd.chk Default route: MaxDisk=10GB -------------------------------------------------------------- # opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafine -------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.60411 -0.23938 -0.41309 H -0.7056 0.37322 -1.28449 H -0.45388 -1.25691 -0.70797 C 0.60411 0.23938 0.41309 H 0.7056 -0.37322 1.28449 H 0.45388 1.25691 0.70797 C 1.88249 0.13533 -0.43927 H 1.82758 0.24765 -1.50194 C 3.07701 -0.0985 0.15656 H 3.13192 -0.21082 1.21923 H 3.96523 -0.17079 -0.43567 C -1.88249 -0.13533 0.43927 H -1.82758 -0.24765 1.50194 C -3.07701 0.0985 -0.15656 H -3.13192 0.21082 -1.21923 H -3.96523 0.17079 0.43567 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) 1.54 estimate D2E/DX2 ! ! R4 R(1,12) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.07 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) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,9) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A16 A(7,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(1,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(1,12,14) 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) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(12,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(12,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,12,13) -150.0 estimate D2E/DX2 ! ! D11 D(2,1,12,14) 30.0 estimate D2E/DX2 ! ! D12 D(3,1,12,13) 90.0 estimate D2E/DX2 ! ! D13 D(3,1,12,14) -90.0 estimate D2E/DX2 ! ! D14 D(4,1,12,13) -30.0 estimate D2E/DX2 ! ! D15 D(4,1,12,14) 150.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 30.0 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -150.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) 150.0 estimate D2E/DX2 ! ! D19 D(5,4,7,9) -30.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) -90.0 estimate D2E/DX2 ! ! D21 D(6,4,7,9) 90.0 estimate D2E/DX2 ! ! D22 D(4,7,9,10) -0.0001 estimate D2E/DX2 ! ! D23 D(4,7,9,11) 179.9998 estimate D2E/DX2 ! ! D24 D(8,7,9,10) 179.9999 estimate D2E/DX2 ! ! D25 D(8,7,9,11) -0.0002 estimate D2E/DX2 ! ! D26 D(1,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(1,12,14,16) -179.9998 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 -0.604112 -0.239379 -0.413094 2 1 0 -0.705598 0.373219 -1.284487 3 1 0 -0.453883 -1.256915 -0.707970 4 6 0 0.604112 0.239379 0.413094 5 1 0 0.705598 -0.373219 1.284487 6 1 0 0.453883 1.256915 0.707970 7 6 0 1.882488 0.135328 -0.439273 8 1 0 1.827576 0.247648 -1.501943 9 6 0 3.077006 -0.098496 0.156562 10 1 0 3.131918 -0.210815 1.219233 11 1 0 3.965228 -0.170794 -0.435667 12 6 0 -1.882488 -0.135328 0.439273 13 1 0 -1.827576 -0.247648 1.501943 14 6 0 -3.077006 0.098496 -0.156562 15 1 0 -3.131918 0.210815 -1.219233 16 1 0 -3.965228 0.170794 0.435667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 2.708485 2.545589 2.845902 2.272510 3.067328 9 C 3.727598 4.075197 3.815302 2.509019 2.640315 10 H 4.077159 4.619116 4.203143 2.691159 2.432625 11 H 4.569910 4.778395 4.558767 3.490808 3.691218 12 C 1.540000 2.148263 2.148263 2.514809 2.732978 13 H 2.272510 3.067328 2.790944 2.708485 2.545589 14 C 2.509019 2.640315 3.003658 3.727598 4.075197 15 H 2.691159 2.432625 3.096367 4.077159 4.619116 16 H 3.490808 3.691218 3.959267 4.569910 4.778395 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.790944 1.070000 0.000000 9 C 3.003658 1.355200 2.105120 0.000000 10 H 3.096367 2.105120 3.052261 1.070000 0.000000 11 H 3.959267 2.105120 2.425200 1.070000 1.853294 12 C 2.732978 3.875582 4.204707 4.967682 5.075264 13 H 2.845902 4.204707 4.756972 5.087949 4.967682 14 C 3.815302 4.967682 5.087949 6.165121 6.367042 15 H 4.203143 5.075264 4.967682 6.367042 6.734949 16 H 4.558767 5.912914 6.108749 7.052906 7.150460 11 12 13 14 15 11 H 0.000000 12 C 5.912914 0.000000 13 H 6.108749 1.070000 0.000000 14 C 7.052906 1.355200 2.105120 0.000000 15 H 7.150460 2.105120 3.052261 1.070000 0.000000 16 H 7.985489 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.604112 -0.239379 -0.413094 2 1 0 -0.705598 0.373219 -1.284487 3 1 0 -0.453883 -1.256915 -0.707970 4 6 0 0.604112 0.239379 0.413094 5 1 0 0.705598 -0.373219 1.284487 6 1 0 0.453883 1.256915 0.707970 7 6 0 1.882488 0.135328 -0.439273 8 1 0 1.827576 0.247648 -1.501943 9 6 0 3.077006 -0.098496 0.156562 10 1 0 3.131918 -0.210815 1.219233 11 1 0 3.965228 -0.170794 -0.435667 12 6 0 -1.882488 -0.135328 0.439273 13 1 0 -1.827576 -0.247648 1.501943 14 6 0 -3.077006 0.098496 -0.156562 15 1 0 -3.131918 0.210815 -1.219233 16 1 0 -3.965228 0.170794 0.435667 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753031 1.3077883 1.2564107 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458808105 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.28D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.599183429 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18607 -10.18607 -10.18075 -10.18055 -10.17196 Alpha occ. eigenvalues -- -10.17196 -0.80587 -0.76201 -0.70768 -0.62286 Alpha occ. eigenvalues -- -0.56725 -0.54899 -0.46907 -0.46063 -0.44177 Alpha occ. eigenvalues -- -0.40916 -0.39684 -0.37495 -0.35732 -0.34881 Alpha occ. eigenvalues -- -0.31846 -0.24830 -0.24578 Alpha virt. eigenvalues -- 0.01286 0.02505 0.11953 0.12011 0.12620 Alpha virt. eigenvalues -- 0.14372 0.15370 0.16414 0.18386 0.20397 Alpha virt. eigenvalues -- 0.20660 0.21263 0.25689 0.27770 0.30865 Alpha virt. eigenvalues -- 0.34835 0.35135 0.48764 0.52470 0.55099 Alpha virt. eigenvalues -- 0.55216 0.56668 0.58288 0.60429 0.61278 Alpha virt. eigenvalues -- 0.66263 0.67264 0.67593 0.67940 0.68919 Alpha virt. eigenvalues -- 0.75272 0.76727 0.80544 0.86024 0.86687 Alpha virt. eigenvalues -- 0.88861 0.89189 0.91815 0.92081 0.95239 Alpha virt. eigenvalues -- 0.95299 0.96747 0.97732 0.99876 1.11643 Alpha virt. eigenvalues -- 1.13356 1.15420 1.25437 1.26380 1.28132 Alpha virt. eigenvalues -- 1.38461 1.46087 1.48577 1.62678 1.66814 Alpha virt. eigenvalues -- 1.67992 1.70227 1.78092 1.85879 1.91936 Alpha virt. eigenvalues -- 1.92074 1.98353 1.99817 2.00054 2.05765 Alpha virt. eigenvalues -- 2.12045 2.14738 2.19318 2.22679 2.24856 Alpha virt. eigenvalues -- 2.30255 2.35778 2.43576 2.44578 2.53152 Alpha virt. eigenvalues -- 2.56854 2.60529 2.75290 2.77513 2.83231 Alpha virt. eigenvalues -- 2.90679 4.10790 4.11429 4.20350 4.26123 Alpha virt. eigenvalues -- 4.36672 4.53349 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.031657 0.377801 0.372407 0.362258 -0.037965 -0.041510 2 H 0.377801 0.578373 -0.035329 -0.037965 0.005401 -0.005417 3 H 0.372407 -0.035329 0.577866 -0.041510 -0.005417 0.006194 4 C 0.362258 -0.037965 -0.041510 5.031657 0.377801 0.372407 5 H -0.037965 0.005401 -0.005417 0.377801 0.578373 -0.035329 6 H -0.041510 -0.005417 0.006194 0.372407 -0.035329 0.577866 7 C -0.038626 -0.003073 -0.000013 0.377943 -0.034870 -0.033955 8 H -0.002555 0.003715 0.000289 -0.055471 0.004393 0.001676 9 C 0.001558 0.000159 0.000419 -0.033285 -0.007287 -0.003729 10 H 0.000263 0.000008 0.000017 -0.013363 0.005352 0.000691 11 H -0.000160 0.000007 -0.000020 0.004976 0.000090 -0.000198 12 C 0.377943 -0.034870 -0.033955 -0.038626 -0.003073 -0.000013 13 H -0.055471 0.004393 0.001676 -0.002555 0.003715 0.000289 14 C -0.033285 -0.007287 -0.003729 0.001558 0.000159 0.000419 15 H -0.013363 0.005352 0.000691 0.000263 0.000008 0.000017 16 H 0.004976 0.000090 -0.000198 -0.000160 0.000007 -0.000020 7 8 9 10 11 12 1 C -0.038626 -0.002555 0.001558 0.000263 -0.000160 0.377943 2 H -0.003073 0.003715 0.000159 0.000008 0.000007 -0.034870 3 H -0.000013 0.000289 0.000419 0.000017 -0.000020 -0.033955 4 C 0.377943 -0.055471 -0.033285 -0.013363 0.004976 -0.038626 5 H -0.034870 0.004393 -0.007287 0.005352 0.000090 -0.003073 6 H -0.033955 0.001676 -0.003729 0.000691 -0.000198 -0.000013 7 C 4.818154 0.371782 0.665819 -0.035935 -0.026202 0.003841 8 H 0.371782 0.596769 -0.047891 0.006091 -0.007369 0.000162 9 C 0.665819 -0.047891 5.025691 0.371989 0.366151 -0.000124 10 H -0.035935 0.006091 0.371989 0.571156 -0.042053 -0.000002 11 H -0.026202 -0.007369 0.366151 -0.042053 0.567924 0.000002 12 C 0.003841 0.000162 -0.000124 -0.000002 0.000002 4.818154 13 H 0.000162 0.000012 -0.000007 0.000001 0.000000 0.371782 14 C -0.000124 -0.000007 0.000002 0.000000 0.000000 0.665819 15 H -0.000002 0.000001 0.000000 0.000000 0.000000 -0.035935 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.026202 13 14 15 16 1 C -0.055471 -0.033285 -0.013363 0.004976 2 H 0.004393 -0.007287 0.005352 0.000090 3 H 0.001676 -0.003729 0.000691 -0.000198 4 C -0.002555 0.001558 0.000263 -0.000160 5 H 0.003715 0.000159 0.000008 0.000007 6 H 0.000289 0.000419 0.000017 -0.000020 7 C 0.000162 -0.000124 -0.000002 0.000002 8 H 0.000012 -0.000007 0.000001 0.000000 9 C -0.000007 0.000002 0.000000 0.000000 10 H 0.000001 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.371782 0.665819 -0.035935 -0.026202 13 H 0.596769 -0.047891 0.006091 -0.007369 14 C -0.047891 5.025691 0.371989 0.366151 15 H 0.006091 0.371989 0.571156 -0.042053 16 H -0.007369 0.366151 -0.042053 0.567924 Mulliken charges: 1 1 C -0.305926 2 H 0.148640 3 H 0.160612 4 C -0.305926 5 H 0.148640 6 H 0.160612 7 C -0.064901 8 H 0.128403 9 C -0.339466 10 H 0.135786 11 H 0.136852 12 C -0.064901 13 H 0.128403 14 C -0.339466 15 H 0.135786 16 H 0.136852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.003326 4 C 0.003326 7 C 0.063501 9 C -0.066827 12 C 0.063501 14 C -0.066827 Electronic spatial extent (au): = 946.8093 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9773 YY= -40.3870 ZZ= -35.4603 XY= -0.5397 XZ= -0.2367 YZ= -0.6577 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7024 YY= -2.1121 ZZ= 2.8146 XY= -0.5397 XZ= -0.2367 YZ= -0.6577 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1086.5876 YYYY= -62.1268 ZZZZ= -109.2442 XXXY= -13.8307 XXXZ= -11.8824 YYYX= 0.8052 YYYZ= 0.7731 ZZZX= 0.1161 ZZZY= -2.7416 XXYY= -221.7286 XXZZ= -192.6751 YYZZ= -29.9496 XXYZ= -2.7468 YYXZ= 1.0047 ZZXY= -0.6443 N-N= 2.109458808105D+02 E-N=-9.640082710619D+02 KE= 2.323538180083D+02 Symmetry AG KE= 1.177966265062D+02 Symmetry AU KE= 1.145571915021D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012046882 0.011584765 0.047075396 2 1 -0.002992383 0.007136239 -0.015841014 3 1 0.003994317 -0.017675415 -0.007114225 4 6 0.012046882 -0.011584765 -0.047075396 5 1 0.002992383 -0.007136239 0.015841014 6 1 -0.003994317 0.017675415 0.007114225 7 6 0.017469035 -0.005305967 0.046784639 8 1 -0.003722633 0.002818631 -0.012805703 9 6 -0.031441948 0.006169207 -0.025186755 10 1 0.004688645 -0.002264304 0.011556967 11 1 0.012746171 -0.001240556 -0.002567613 12 6 -0.017469035 0.005305967 -0.046784639 13 1 0.003722633 -0.002818631 0.012805703 14 6 0.031441948 -0.006169207 0.025186755 15 1 -0.004688645 0.002264304 -0.011556967 16 1 -0.012746171 0.001240556 0.002567613 ------------------------------------------------------------------- Cartesian Forces: Max 0.047075396 RMS 0.018126226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019927358 RMS 0.008185126 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=-1.46725998D-02 EMin= 2.36824005D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04363804 RMS(Int)= 0.00118748 Iteration 2 RMS(Cart)= 0.00143354 RMS(Int)= 0.00015224 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00015224 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015224 ClnCor: largest displacement from symmetrization is 1.82D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01727 0.00000 0.04463 0.04463 2.06664 R2 2.02201 0.01933 0.00000 0.04995 0.04995 2.07196 R3 2.91018 0.00479 0.00000 0.01597 0.01597 2.92615 R4 2.91018 -0.01007 0.00000 -0.03358 -0.03358 2.87660 R5 2.02201 0.01727 0.00000 0.04463 0.04463 2.06664 R6 2.02201 0.01933 0.00000 0.04995 0.04995 2.07196 R7 2.91018 -0.01007 0.00000 -0.03358 -0.03358 2.87660 R8 2.02201 0.01320 0.00000 0.03412 0.03412 2.05613 R9 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R10 2.02201 0.01196 0.00000 0.03090 0.03090 2.05290 R11 2.02201 0.01209 0.00000 0.03123 0.03123 2.05324 R12 2.02201 0.01320 0.00000 0.03412 0.03412 2.05613 R13 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R14 2.02201 0.01196 0.00000 0.03090 0.03090 2.05290 R15 2.02201 0.01209 0.00000 0.03123 0.03123 2.05324 A1 1.91063 0.00001 0.00000 -0.02684 -0.02707 1.88356 A2 1.91063 -0.00147 0.00000 0.00083 0.00072 1.91135 A3 1.91063 -0.00429 0.00000 -0.01735 -0.01779 1.89284 A4 1.91063 -0.00354 0.00000 -0.01284 -0.01321 1.89743 A5 1.91063 -0.00225 0.00000 -0.00115 -0.00139 1.90924 A6 1.91063 0.01154 0.00000 0.05735 0.05703 1.96766 A7 1.91063 -0.00147 0.00000 0.00083 0.00072 1.91135 A8 1.91063 -0.00354 0.00000 -0.01284 -0.01321 1.89743 A9 1.91063 0.01154 0.00000 0.05735 0.05703 1.96766 A10 1.91063 0.00001 0.00000 -0.02684 -0.02707 1.88356 A11 1.91063 -0.00429 0.00000 -0.01735 -0.01779 1.89284 A12 1.91063 -0.00225 0.00000 -0.00115 -0.00139 1.90924 A13 2.09440 -0.01086 0.00000 -0.05107 -0.05107 2.04332 A14 2.09440 0.01520 0.00000 0.06478 0.06478 2.15917 A15 2.09440 -0.00434 0.00000 -0.01371 -0.01371 2.08069 A16 2.09440 0.00232 0.00000 0.01326 0.01326 2.10765 A17 2.09440 0.00384 0.00000 0.02196 0.02196 2.11635 A18 2.09440 -0.00615 0.00000 -0.03522 -0.03522 2.05918 A19 2.09440 -0.01086 0.00000 -0.05107 -0.05107 2.04332 A20 2.09440 0.01520 0.00000 0.06478 0.06478 2.15917 A21 2.09440 -0.00434 0.00000 -0.01371 -0.01371 2.08069 A22 2.09440 0.00232 0.00000 0.01326 0.01326 2.10765 A23 2.09440 0.00384 0.00000 0.02196 0.02196 2.11635 A24 2.09440 -0.00615 0.00000 -0.03522 -0.03522 2.05918 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.04720 0.00306 0.00000 0.04022 0.04030 1.08750 D3 -1.04720 0.00091 0.00000 0.01438 0.01461 -1.03258 D4 -1.04720 -0.00306 0.00000 -0.04022 -0.04030 -1.08750 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.04720 -0.00215 0.00000 -0.02585 -0.02569 1.02151 D7 1.04720 -0.00091 0.00000 -0.01438 -0.01461 1.03258 D8 -1.04720 0.00215 0.00000 0.02585 0.02569 -1.02151 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.61799 -0.00301 0.00000 -0.06977 -0.06962 -2.68762 D11 0.52360 -0.00296 0.00000 -0.06784 -0.06770 0.45590 D12 1.57080 0.00098 0.00000 -0.02558 -0.02550 1.54529 D13 -1.57080 0.00103 0.00000 -0.02364 -0.02358 -1.59438 D14 -0.52360 -0.00037 0.00000 -0.04427 -0.04447 -0.56807 D15 2.61799 -0.00032 0.00000 -0.04233 -0.04255 2.57544 D16 0.52360 0.00037 0.00000 0.04427 0.04447 0.56807 D17 -2.61799 0.00032 0.00000 0.04233 0.04255 -2.57544 D18 2.61799 0.00301 0.00000 0.06977 0.06962 2.68762 D19 -0.52360 0.00296 0.00000 0.06784 0.06770 -0.45590 D20 -1.57080 -0.00098 0.00000 0.02558 0.02550 -1.54529 D21 1.57080 -0.00103 0.00000 0.02364 0.02358 1.59438 D22 0.00000 0.00041 0.00000 0.01016 0.01018 0.01017 D23 3.14159 0.00035 0.00000 0.00884 0.00885 -3.13275 D24 3.14159 0.00036 0.00000 0.00823 0.00822 -3.13338 D25 0.00000 0.00030 0.00000 0.00690 0.00689 0.00689 D26 0.00000 -0.00041 0.00000 -0.01016 -0.01018 -0.01017 D27 -3.14159 -0.00035 0.00000 -0.00884 -0.00885 3.13275 D28 -3.14159 -0.00036 0.00000 -0.00823 -0.00822 3.13338 D29 0.00000 -0.00030 0.00000 -0.00690 -0.00689 -0.00689 Item Value Threshold Converged? Maximum Force 0.019927 0.000450 NO RMS Force 0.008185 0.000300 NO Maximum Displacement 0.123711 0.001800 NO RMS Displacement 0.043044 0.001200 NO Predicted change in Energy=-7.936288D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616603 -0.249122 -0.396442 2 1 0 -0.723753 0.338593 -1.312470 3 1 0 -0.451425 -1.294316 -0.683585 4 6 0 0.616603 0.249122 0.396442 5 1 0 0.723753 -0.338593 1.312470 6 1 0 0.451425 1.294316 0.683585 7 6 0 1.910097 0.141845 -0.398885 8 1 0 1.841907 0.278972 -1.476111 9 6 0 3.101567 -0.105680 0.152901 10 1 0 3.197383 -0.254223 1.224773 11 1 0 4.001721 -0.165946 -0.452600 12 6 0 -1.910097 -0.141845 0.398885 13 1 0 -1.841907 -0.278972 1.476111 14 6 0 -3.101567 0.105680 -0.152901 15 1 0 -3.197383 0.254223 -1.224773 16 1 0 -4.001721 0.165946 0.452600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093617 0.000000 3 H 1.096433 1.770890 0.000000 4 C 1.548453 2.173692 2.165489 0.000000 5 H 2.173692 3.073136 2.505731 1.093617 0.000000 6 H 2.165489 2.505731 3.063546 1.096433 1.770890 7 C 2.556770 2.794729 2.778561 1.522229 2.137047 8 H 2.736574 2.571564 2.891834 2.238016 3.067220 9 C 3.761268 4.120407 3.838791 2.521952 2.655720 10 H 4.144255 4.707902 4.247049 2.756795 2.476622 11 H 4.619414 4.829496 4.599683 3.514567 3.726977 12 C 1.522229 2.137047 2.151199 2.556770 2.794729 13 H 2.238016 3.067220 2.762001 2.736574 2.571564 14 C 2.521952 2.655720 3.043824 3.761268 4.120407 15 H 2.756795 2.476622 3.198616 4.144255 4.707902 16 H 3.514567 3.726977 4.003484 4.619414 4.829496 6 7 8 9 10 6 H 0.000000 7 C 2.151199 0.000000 8 H 2.762001 1.088057 0.000000 9 C 3.043824 1.336164 2.094845 0.000000 10 H 3.198616 2.109559 3.068613 1.086350 0.000000 11 H 4.003484 2.114831 2.431116 1.086527 1.862345 12 C 2.778561 3.912901 4.215475 5.017827 5.175043 13 H 2.891834 4.215475 4.753672 5.120434 5.045615 14 C 3.838791 5.017827 5.120434 6.214262 6.457885 15 H 4.247049 5.175043 5.045615 6.457885 6.866719 16 H 4.599683 5.972872 6.154729 7.114794 7.252578 11 12 13 14 15 11 H 0.000000 12 C 5.972872 0.000000 13 H 6.154729 1.088057 0.000000 14 C 7.114794 1.336164 2.094845 0.000000 15 H 7.252578 2.109559 3.068613 1.086350 0.000000 16 H 8.061304 2.114831 2.431116 1.086527 1.862345 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.616603 -0.249122 -0.396442 2 1 0 -0.723753 0.338593 -1.312470 3 1 0 -0.451425 -1.294316 -0.683585 4 6 0 0.616603 0.249122 0.396442 5 1 0 0.723753 -0.338593 1.312470 6 1 0 0.451425 1.294316 0.683585 7 6 0 1.910097 0.141845 -0.398885 8 1 0 1.841907 0.278972 -1.476111 9 6 0 3.101567 -0.105680 0.152901 10 1 0 3.197383 -0.254223 1.224773 11 1 0 4.001721 -0.165946 -0.452600 12 6 0 -1.910097 -0.141845 0.398885 13 1 0 -1.841907 -0.278972 1.476111 14 6 0 -3.101567 0.105680 -0.152901 15 1 0 -3.197383 0.254223 -1.224773 16 1 0 -4.001721 0.165946 0.452600 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0122073 1.2796385 1.2351899 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.0081072243 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.31D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\e)\anti2B3LYP631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000419 0.001212 0.000181 Ang= -0.15 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.607915243 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002599232 0.003500457 0.012675550 2 1 0.000758916 -0.001278298 -0.003573344 3 1 0.000941753 -0.001589695 -0.001589405 4 6 0.002599232 -0.003500457 -0.012675550 5 1 -0.000758916 0.001278298 0.003573344 6 1 -0.000941753 0.001589695 0.001589405 7 6 -0.001399368 -0.001079665 0.008698456 8 1 -0.000906167 0.001672630 -0.001700556 9 6 -0.004950231 0.000227373 -0.004972282 10 1 0.002425755 -0.000724280 0.000887635 11 1 0.001084612 0.000018266 0.001654370 12 6 0.001399368 0.001079665 -0.008698456 13 1 0.000906167 -0.001672630 0.001700556 14 6 0.004950231 -0.000227373 0.004972282 15 1 -0.002425755 0.000724280 -0.000887635 16 1 -0.001084612 -0.000018266 -0.001654370 ------------------------------------------------------------------- Cartesian Forces: Max 0.012675550 RMS 0.003798498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005577396 RMS 0.001787810 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= -8.73D-03 DEPred=-7.94D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-01 DXNew= 5.0454D-01 8.5612D-01 Trust test= 1.10D+00 RLast= 2.85D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01238 0.01238 Eigenvalues --- 0.02676 0.02681 0.02681 0.02682 0.03958 Eigenvalues --- 0.03960 0.05165 0.05307 0.09215 0.09247 Eigenvalues --- 0.12768 0.12823 0.15004 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.20468 0.21994 Eigenvalues --- 0.22000 0.22740 0.27425 0.28519 0.28872 Eigenvalues --- 0.36872 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38598 Eigenvalues --- 0.53872 0.53930 RFO step: Lambda=-2.77160753D-03 EMin= 2.33667408D-03 Quartic linear search produced a step of 0.26009. Iteration 1 RMS(Cart)= 0.10096529 RMS(Int)= 0.00424378 Iteration 2 RMS(Cart)= 0.00527444 RMS(Int)= 0.00007101 Iteration 3 RMS(Cart)= 0.00001516 RMS(Int)= 0.00006985 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006985 ClnCor: largest displacement from symmetrization is 9.37D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06664 0.00223 0.01161 -0.00097 0.01064 2.07728 R2 2.07196 0.00207 0.01299 -0.00248 0.01051 2.08247 R3 2.92615 -0.00394 0.00415 -0.01991 -0.01576 2.91040 R4 2.87660 -0.00558 -0.00873 -0.01764 -0.02637 2.85022 R5 2.06664 0.00223 0.01161 -0.00097 0.01064 2.07728 R6 2.07196 0.00207 0.01299 -0.00248 0.01051 2.08247 R7 2.87660 -0.00558 -0.00873 -0.01764 -0.02637 2.85022 R8 2.05613 0.00195 0.00888 0.00007 0.00894 2.06507 R9 2.52498 -0.00220 -0.00936 0.00165 -0.00770 2.51728 R10 2.05290 0.00119 0.00804 -0.00184 0.00619 2.05910 R11 2.05324 -0.00002 0.00812 -0.00590 0.00222 2.05546 R12 2.05613 0.00195 0.00888 0.00007 0.00894 2.06507 R13 2.52498 -0.00220 -0.00936 0.00165 -0.00770 2.51728 R14 2.05290 0.00119 0.00804 -0.00184 0.00619 2.05910 R15 2.05324 -0.00002 0.00812 -0.00590 0.00222 2.05546 A1 1.88356 -0.00125 -0.00704 -0.02007 -0.02719 1.85637 A2 1.91135 -0.00015 0.00019 0.00052 0.00050 1.91185 A3 1.89284 0.00111 -0.00463 0.02093 0.01611 1.90895 A4 1.89743 0.00019 -0.00344 0.00082 -0.00275 1.89468 A5 1.90924 0.00026 -0.00036 0.00356 0.00316 1.91241 A6 1.96766 -0.00022 0.01483 -0.00658 0.00809 1.97575 A7 1.91135 -0.00015 0.00019 0.00052 0.00050 1.91185 A8 1.89743 0.00019 -0.00344 0.00082 -0.00275 1.89468 A9 1.96766 -0.00022 0.01483 -0.00658 0.00809 1.97575 A10 1.88356 -0.00125 -0.00704 -0.02007 -0.02719 1.85637 A11 1.89284 0.00111 -0.00463 0.02093 0.01611 1.90895 A12 1.90924 0.00026 -0.00036 0.00356 0.00316 1.91241 A13 2.04332 -0.00299 -0.01328 -0.00900 -0.02232 2.02100 A14 2.15917 0.00393 0.01685 0.00956 0.02637 2.18554 A15 2.08069 -0.00094 -0.00357 -0.00058 -0.00418 2.07650 A16 2.10765 0.00195 0.00345 0.01224 0.01568 2.12334 A17 2.11635 0.00102 0.00571 0.00355 0.00926 2.12561 A18 2.05918 -0.00297 -0.00916 -0.01578 -0.02495 2.03423 A19 2.04332 -0.00299 -0.01328 -0.00900 -0.02232 2.02100 A20 2.15917 0.00393 0.01685 0.00956 0.02637 2.18554 A21 2.08069 -0.00094 -0.00357 -0.00058 -0.00418 2.07650 A22 2.10765 0.00195 0.00345 0.01224 0.01568 2.12334 A23 2.11635 0.00102 0.00571 0.00355 0.00926 2.12561 A24 2.05918 -0.00297 -0.00916 -0.01578 -0.02495 2.03423 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.08750 0.00148 0.01048 0.02339 0.03385 1.12135 D3 -1.03258 0.00116 0.00380 0.02260 0.02646 -1.00613 D4 -1.08750 -0.00148 -0.01048 -0.02339 -0.03385 -1.12135 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02151 -0.00032 -0.00668 -0.00078 -0.00740 1.01412 D7 1.03258 -0.00116 -0.00380 -0.02260 -0.02646 1.00613 D8 -1.02151 0.00032 0.00668 0.00078 0.00740 -1.01412 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.68762 -0.00130 -0.01811 -0.19088 -0.20899 -2.89661 D11 0.45590 -0.00111 -0.01761 -0.17520 -0.19288 0.26301 D12 1.54529 -0.00058 -0.00663 -0.18075 -0.18730 1.35799 D13 -1.59438 -0.00038 -0.00613 -0.16507 -0.17119 -1.76557 D14 -0.56807 -0.00086 -0.01157 -0.17993 -0.19147 -0.75953 D15 2.57544 -0.00066 -0.01107 -0.16425 -0.17536 2.40009 D16 0.56807 0.00086 0.01157 0.17993 0.19147 0.75953 D17 -2.57544 0.00066 0.01107 0.16425 0.17536 -2.40009 D18 2.68762 0.00130 0.01811 0.19088 0.20899 2.89661 D19 -0.45590 0.00111 0.01761 0.17520 0.19288 -0.26301 D20 -1.54529 0.00058 0.00663 0.18075 0.18730 -1.35799 D21 1.59438 0.00038 0.00613 0.16507 0.17119 1.76557 D22 0.01017 0.00032 0.00265 0.01489 0.01758 0.02776 D23 -3.13275 0.00044 0.00230 0.02017 0.02251 -3.11024 D24 -3.13338 0.00011 0.00214 -0.00110 0.00099 -3.13239 D25 0.00689 0.00023 0.00179 0.00417 0.00591 0.01280 D26 -0.01017 -0.00032 -0.00265 -0.01489 -0.01758 -0.02776 D27 3.13275 -0.00044 -0.00230 -0.02017 -0.02251 3.11024 D28 3.13338 -0.00011 -0.00214 0.00110 -0.00099 3.13239 D29 -0.00689 -0.00023 -0.00179 -0.00417 -0.00591 -0.01280 Item Value Threshold Converged? Maximum Force 0.005577 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.290176 0.001800 NO RMS Displacement 0.101687 0.001200 NO Predicted change in Energy=-2.110375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599663 -0.304350 -0.375186 2 1 0 -0.708105 0.185038 -1.353494 3 1 0 -0.382927 -1.365040 -0.580991 4 6 0 0.599663 0.304350 0.375186 5 1 0 0.708105 -0.185038 1.353494 6 1 0 0.382927 1.365040 0.580991 7 6 0 1.896427 0.192230 -0.386866 8 1 0 1.843220 0.426132 -1.453003 9 6 0 3.071861 -0.143816 0.142178 10 1 0 3.173377 -0.393656 1.197906 11 1 0 3.979903 -0.179936 -0.455527 12 6 0 -1.896427 -0.192230 0.386866 13 1 0 -1.843220 -0.426132 1.453003 14 6 0 -3.071861 0.143816 -0.142178 15 1 0 -3.173377 0.393656 -1.197906 16 1 0 -3.979903 0.179936 0.455527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099248 0.000000 3 H 1.101996 1.762171 0.000000 4 C 1.540116 2.170905 2.160236 0.000000 5 H 2.170905 3.077400 2.514953 1.099248 0.000000 6 H 2.160236 2.514953 3.064323 1.101996 1.762171 7 C 2.545033 2.778130 2.767350 1.508274 2.140863 8 H 2.768207 2.564622 2.987378 2.214393 3.088436 9 C 3.711270 4.078397 3.734959 2.523273 2.656375 10 H 4.088818 4.680858 4.093331 2.790714 2.478971 11 H 4.581961 4.787168 4.522665 3.514348 3.738616 12 C 1.508274 2.140863 2.145440 2.545033 2.778130 13 H 2.214393 3.088436 2.674161 2.768207 2.564622 14 C 2.523273 2.656375 3.114414 3.711270 4.078397 15 H 2.790714 2.478971 3.355624 4.088818 4.680858 16 H 3.514348 3.738616 4.049637 4.581961 4.787168 6 7 8 9 10 6 H 0.000000 7 C 2.145440 0.000000 8 H 2.674161 1.092790 0.000000 9 C 3.114414 1.332088 2.092606 0.000000 10 H 3.355624 2.117868 3.077123 1.089628 0.000000 11 H 4.049637 2.117569 2.434686 1.087702 1.852026 12 C 2.767350 3.890014 4.213365 4.974545 5.138217 13 H 2.987378 4.213365 4.770855 5.094701 5.023184 14 C 3.734959 4.974545 5.094701 6.157021 6.409969 15 H 4.093331 5.138217 5.023184 6.409969 6.829427 16 H 4.522665 5.936416 6.132851 7.066143 7.214538 11 12 13 14 15 11 H 0.000000 12 C 5.936416 0.000000 13 H 6.132851 1.092790 0.000000 14 C 7.066143 1.332088 2.092606 0.000000 15 H 7.214538 2.117868 3.077123 1.089628 0.000000 16 H 8.019854 2.117569 2.434686 1.087702 1.852026 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.599663 -0.304350 -0.375186 2 1 0 -0.708105 0.185038 -1.353494 3 1 0 -0.382927 -1.365040 -0.580991 4 6 0 0.599663 0.304350 0.375186 5 1 0 0.708105 -0.185038 1.353494 6 1 0 0.382927 1.365040 0.580991 7 6 0 1.896427 0.192230 -0.386866 8 1 0 1.843220 0.426132 -1.453003 9 6 0 3.071861 -0.143816 0.142178 10 1 0 3.173377 -0.393656 1.197906 11 1 0 3.979903 -0.179936 -0.455527 12 6 0 -1.896427 -0.192230 0.386866 13 1 0 -1.843220 -0.426132 1.453003 14 6 0 -3.071861 0.143816 -0.142178 15 1 0 -3.173377 0.393656 -1.197906 16 1 0 -3.979903 0.179936 0.455527 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3337418 1.2960006 1.2596273 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.6892140788 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.30D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\e)\anti2B3LYP631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000392 -0.000370 -0.000332 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.610336374 A.U. after 12 cycles NFock= 12 Conv=0.87D-09 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001176127 0.000163257 -0.000888237 2 1 -0.000045182 -0.001134970 0.000086754 3 1 -0.000012879 0.000633637 0.000700985 4 6 0.001176127 -0.000163257 0.000888237 5 1 0.000045182 0.001134970 -0.000086754 6 1 0.000012879 -0.000633637 -0.000700985 7 6 -0.002119609 0.001405380 -0.000499149 8 1 0.000183307 0.000806534 0.000748671 9 6 0.001437449 -0.001408950 0.000584024 10 1 0.000165923 0.000286872 -0.000736747 11 1 -0.000504490 -0.000336612 0.000402186 12 6 0.002119609 -0.001405380 0.000499149 13 1 -0.000183307 -0.000806534 -0.000748671 14 6 -0.001437449 0.001408950 -0.000584024 15 1 -0.000165923 -0.000286872 0.000736747 16 1 0.000504490 0.000336612 -0.000402186 ------------------------------------------------------------------- Cartesian Forces: Max 0.002119609 RMS 0.000864242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001436983 RMS 0.000526562 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= -2.42D-03 DEPred=-2.11D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.63D-01 DXNew= 8.4853D-01 1.9896D+00 Trust test= 1.15D+00 RLast= 6.63D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.00237 0.00237 0.01249 0.01280 Eigenvalues --- 0.02681 0.02681 0.02681 0.02747 0.03813 Eigenvalues --- 0.03847 0.05266 0.05278 0.09319 0.09389 Eigenvalues --- 0.12853 0.12904 0.15257 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16035 0.20598 0.21942 Eigenvalues --- 0.22000 0.22709 0.27280 0.28519 0.29793 Eigenvalues --- 0.37114 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37279 0.39124 Eigenvalues --- 0.53930 0.54798 RFO step: Lambda=-1.00562648D-03 EMin= 1.57161456D-03 Quartic linear search produced a step of 0.57964. Iteration 1 RMS(Cart)= 0.10798345 RMS(Int)= 0.01561495 Iteration 2 RMS(Cart)= 0.02074985 RMS(Int)= 0.00016497 Iteration 3 RMS(Cart)= 0.00021613 RMS(Int)= 0.00004247 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004247 ClnCor: largest displacement from symmetrization is 4.00D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07728 -0.00058 0.00617 -0.00458 0.00159 2.07887 R2 2.08247 -0.00074 0.00609 -0.00498 0.00112 2.08359 R3 2.91040 0.00103 -0.00913 0.01162 0.00249 2.91288 R4 2.85022 -0.00103 -0.01529 0.00347 -0.01182 2.83840 R5 2.07728 -0.00058 0.00617 -0.00458 0.00159 2.07887 R6 2.08247 -0.00074 0.00609 -0.00498 0.00112 2.08359 R7 2.85022 -0.00103 -0.01529 0.00347 -0.01182 2.83840 R8 2.06507 -0.00057 0.00518 -0.00428 0.00090 2.06598 R9 2.51728 0.00144 -0.00446 0.00541 0.00094 2.51823 R10 2.05910 -0.00076 0.00359 -0.00413 -0.00054 2.05856 R11 2.05546 -0.00063 0.00129 -0.00213 -0.00085 2.05461 R12 2.06507 -0.00057 0.00518 -0.00428 0.00090 2.06598 R13 2.51728 0.00144 -0.00446 0.00541 0.00094 2.51823 R14 2.05910 -0.00076 0.00359 -0.00413 -0.00054 2.05856 R15 2.05546 -0.00063 0.00129 -0.00213 -0.00085 2.05461 A1 1.85637 -0.00018 -0.01576 0.00704 -0.00871 1.84766 A2 1.91185 0.00022 0.00029 0.00392 0.00407 1.91592 A3 1.90895 0.00029 0.00934 -0.00198 0.00729 1.91624 A4 1.89468 0.00022 -0.00159 0.00054 -0.00107 1.89361 A5 1.91241 -0.00008 0.00183 -0.00523 -0.00337 1.90903 A6 1.97575 -0.00046 0.00469 -0.00360 0.00101 1.97676 A7 1.91185 0.00022 0.00029 0.00392 0.00407 1.91592 A8 1.89468 0.00022 -0.00159 0.00054 -0.00107 1.89361 A9 1.97575 -0.00046 0.00469 -0.00360 0.00101 1.97676 A10 1.85637 -0.00018 -0.01576 0.00704 -0.00871 1.84766 A11 1.90895 0.00029 0.00934 -0.00198 0.00729 1.91624 A12 1.91241 -0.00008 0.00183 -0.00523 -0.00337 1.90903 A13 2.02100 -0.00019 -0.01294 0.00522 -0.00780 2.01320 A14 2.18554 0.00031 0.01528 -0.00532 0.00988 2.19542 A15 2.07650 -0.00012 -0.00243 0.00056 -0.00195 2.07456 A16 2.12334 0.00019 0.00909 -0.00372 0.00536 2.12870 A17 2.12561 0.00007 0.00537 -0.00204 0.00332 2.12894 A18 2.03423 -0.00025 -0.01446 0.00578 -0.00869 2.02554 A19 2.02100 -0.00019 -0.01294 0.00522 -0.00780 2.01320 A20 2.18554 0.00031 0.01528 -0.00532 0.00988 2.19542 A21 2.07650 -0.00012 -0.00243 0.00056 -0.00195 2.07456 A22 2.12334 0.00019 0.00909 -0.00372 0.00536 2.12870 A23 2.12561 0.00007 0.00537 -0.00204 0.00332 2.12894 A24 2.03423 -0.00025 -0.01446 0.00578 -0.00869 2.02554 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.12135 -0.00003 0.01962 -0.01083 0.00877 1.13012 D3 -1.00613 0.00022 0.01534 -0.00218 0.01316 -0.99297 D4 -1.12135 0.00003 -0.01962 0.01083 -0.00877 -1.13012 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01412 0.00025 -0.00429 0.00866 0.00439 1.01850 D7 1.00613 -0.00022 -0.01534 0.00218 -0.01316 0.99297 D8 -1.01412 -0.00025 0.00429 -0.00866 -0.00439 -1.01850 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -2.89661 -0.00062 -0.12114 -0.10920 -0.23040 -3.12701 D11 0.26301 -0.00084 -0.11180 -0.13983 -0.25170 0.01132 D12 1.35799 -0.00052 -0.10857 -0.11359 -0.22213 1.13586 D13 -1.76557 -0.00074 -0.09923 -0.14421 -0.24343 -2.00900 D14 -0.75953 -0.00044 -0.11098 -0.10809 -0.21903 -0.97856 D15 2.40009 -0.00066 -0.10164 -0.13872 -0.24033 2.15976 D16 0.75953 0.00044 0.11098 0.10809 0.21903 0.97856 D17 -2.40009 0.00066 0.10164 0.13872 0.24033 -2.15976 D18 2.89661 0.00062 0.12114 0.10920 0.23040 3.12701 D19 -0.26301 0.00084 0.11180 0.13983 0.25170 -0.01132 D20 -1.35799 0.00052 0.10857 0.11359 0.22213 -1.13586 D21 1.76557 0.00074 0.09923 0.14421 0.24343 2.00900 D22 0.02776 -0.00024 0.01019 -0.02585 -0.01565 0.01211 D23 -3.11024 -0.00040 0.01305 -0.03601 -0.02296 -3.13320 D24 -3.13239 -0.00002 0.00057 0.00571 0.00628 -3.12611 D25 0.01280 -0.00017 0.00343 -0.00445 -0.00103 0.01177 D26 -0.02776 0.00024 -0.01019 0.02585 0.01565 -0.01211 D27 3.11024 0.00040 -0.01305 0.03601 0.02296 3.13320 D28 3.13239 0.00002 -0.00057 -0.00571 -0.00628 3.12611 D29 -0.01280 0.00017 -0.00343 0.00445 0.00103 -0.01177 Item Value Threshold Converged? Maximum Force 0.001437 0.000450 NO RMS Force 0.000527 0.000300 NO Maximum Displacement 0.353120 0.001800 NO RMS Displacement 0.127401 0.001200 NO Predicted change in Energy=-1.339742D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574542 -0.375382 -0.350704 2 1 0 -0.692471 0.000563 -1.377812 3 1 0 -0.290716 -1.436284 -0.448812 4 6 0 0.574542 0.375382 0.350704 5 1 0 0.692471 -0.000563 1.377812 6 1 0 0.290716 1.436284 0.448812 7 6 0 1.882452 0.274963 -0.380970 8 1 0 1.864374 0.612995 -1.420509 9 6 0 3.025877 -0.184476 0.126264 10 1 0 3.097702 -0.547170 1.150940 11 1 0 3.941303 -0.222638 -0.459110 12 6 0 -1.882452 -0.274963 0.380970 13 1 0 -1.864374 -0.612995 1.420509 14 6 0 -3.025877 0.184476 -0.126264 15 1 0 -3.097702 0.547170 -1.150940 16 1 0 -3.941303 0.222638 0.459110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100088 0.000000 3 H 1.102586 1.757549 0.000000 4 C 1.541432 2.175679 2.161025 0.000000 5 H 2.175679 3.084077 2.522798 1.100088 0.000000 6 H 2.161025 2.522798 3.065198 1.102586 1.757549 7 C 2.541788 2.774747 2.766880 1.502019 2.141328 8 H 2.840719 2.629515 3.128602 2.203933 3.095224 9 C 3.636889 4.015296 3.591312 2.524452 2.654239 10 H 3.971124 4.589119 3.851117 2.803180 2.476972 11 H 4.519728 4.729238 4.402616 3.514044 3.738785 12 C 1.502019 2.141328 2.137950 2.541788 2.774747 13 H 2.203933 3.095224 2.578481 2.840719 2.629515 14 C 2.524452 2.654239 3.195624 3.636889 4.015296 15 H 2.803180 2.476972 3.508026 3.971124 4.589119 16 H 3.514044 3.738785 4.111342 4.519728 4.729238 6 7 8 9 10 6 H 0.000000 7 C 2.137950 0.000000 8 H 2.578481 1.093267 0.000000 9 C 3.195624 1.332588 2.092261 0.000000 10 H 3.508026 2.121198 3.078868 1.089342 0.000000 11 H 4.111342 2.119570 2.436432 1.087255 1.846413 12 C 2.766880 3.880397 4.251177 4.915767 5.046671 13 H 3.128602 4.251177 4.845409 5.076737 4.969829 14 C 3.591312 4.915767 5.076737 6.068248 6.297998 15 H 3.851117 5.046671 4.969829 6.297998 6.699199 16 H 4.402616 5.884267 6.114837 6.986997 7.114691 11 12 13 14 15 11 H 0.000000 12 C 5.884267 0.000000 13 H 6.114837 1.093267 0.000000 14 C 6.986997 1.332588 2.092261 0.000000 15 H 7.114691 2.121198 3.078868 1.089342 0.000000 16 H 7.948388 2.119570 2.436432 1.087255 1.846413 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.574542 -0.375382 -0.350704 2 1 0 -0.692471 0.000563 -1.377812 3 1 0 -0.290716 -1.436284 -0.448812 4 6 0 0.574542 0.375382 0.350704 5 1 0 0.692471 -0.000563 1.377812 6 1 0 0.290716 1.436284 0.448812 7 6 0 1.882452 0.274963 -0.380970 8 1 0 1.864374 0.612995 -1.420509 9 6 0 3.025877 -0.184476 0.126264 10 1 0 3.097702 -0.547170 1.150940 11 1 0 3.941303 -0.222638 -0.459110 12 6 0 -1.882452 -0.274963 0.380970 13 1 0 -1.864374 -0.612995 1.420509 14 6 0 -3.025877 0.184476 -0.126264 15 1 0 -3.097702 0.547170 -1.150940 16 1 0 -3.941303 0.222638 0.459110 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9539972 1.3199774 1.2957590 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2465206860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.38D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\e)\anti2B3LYP631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001539 -0.000890 -0.001736 Ang= -0.28 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611513294 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000255431 -0.002487090 -0.004687563 2 1 -0.000077117 0.000217224 0.001133373 3 1 0.000158374 0.001218069 0.000952351 4 6 0.000255431 0.002487090 0.004687563 5 1 0.000077117 -0.000217224 -0.001133373 6 1 -0.000158374 -0.001218069 -0.000952351 7 6 -0.000094728 0.000458405 -0.002682633 8 1 0.000421572 0.000224891 0.000804448 9 6 0.001189532 -0.001510537 0.001040626 10 1 -0.000549517 0.000734411 -0.000211983 11 1 -0.000489025 0.000095595 -0.000322326 12 6 0.000094728 -0.000458405 0.002682633 13 1 -0.000421572 -0.000224891 -0.000804448 14 6 -0.001189532 0.001510537 -0.001040626 15 1 0.000549517 -0.000734411 0.000211983 16 1 0.000489025 -0.000095595 0.000322326 ------------------------------------------------------------------- Cartesian Forces: Max 0.004687563 RMS 0.001388744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001559916 RMS 0.000589149 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= -1.18D-03 DEPred=-1.34D-03 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 8.15D-01 DXNew= 1.4270D+00 2.4462D+00 Trust test= 8.78D-01 RLast= 8.15D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00201 0.00237 0.00237 0.01252 0.01285 Eigenvalues --- 0.02681 0.02681 0.02705 0.02719 0.03805 Eigenvalues --- 0.03816 0.05267 0.05389 0.09345 0.09485 Eigenvalues --- 0.12874 0.12960 0.15644 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16043 0.21005 0.21924 Eigenvalues --- 0.22000 0.22722 0.27435 0.28519 0.29769 Eigenvalues --- 0.37147 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37264 0.38760 Eigenvalues --- 0.53930 0.54479 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-6.14457327D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23163 -0.23163 Iteration 1 RMS(Cart)= 0.04588226 RMS(Int)= 0.00074529 Iteration 2 RMS(Cart)= 0.00102336 RMS(Int)= 0.00001277 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00001276 ClnCor: largest displacement from symmetrization is 2.28D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07887 -0.00098 0.00037 -0.00301 -0.00264 2.07622 R2 2.08359 -0.00122 0.00026 -0.00370 -0.00344 2.08015 R3 2.91288 0.00156 0.00058 0.00576 0.00633 2.91922 R4 2.83840 0.00108 -0.00274 0.00596 0.00322 2.84162 R5 2.07887 -0.00098 0.00037 -0.00301 -0.00264 2.07622 R6 2.08359 -0.00122 0.00026 -0.00370 -0.00344 2.08015 R7 2.83840 0.00108 -0.00274 0.00596 0.00322 2.84162 R8 2.06598 -0.00070 0.00021 -0.00207 -0.00186 2.06412 R9 2.51823 0.00056 0.00022 0.00072 0.00094 2.51916 R10 2.05856 -0.00048 -0.00013 -0.00115 -0.00128 2.05728 R11 2.05461 -0.00024 -0.00020 -0.00044 -0.00064 2.05398 R12 2.06598 -0.00070 0.00021 -0.00207 -0.00186 2.06412 R13 2.51823 0.00056 0.00022 0.00072 0.00094 2.51916 R14 2.05856 -0.00048 -0.00013 -0.00115 -0.00128 2.05728 R15 2.05461 -0.00024 -0.00020 -0.00044 -0.00064 2.05398 A1 1.84766 0.00037 -0.00202 0.01085 0.00883 1.85649 A2 1.91592 0.00011 0.00094 -0.00220 -0.00128 1.91465 A3 1.91624 0.00016 0.00169 -0.00162 0.00004 1.91629 A4 1.89361 -0.00020 -0.00025 -0.00338 -0.00362 1.88999 A5 1.90903 0.00047 -0.00078 0.00422 0.00342 1.91245 A6 1.97676 -0.00084 0.00023 -0.00665 -0.00643 1.97033 A7 1.91592 0.00011 0.00094 -0.00220 -0.00128 1.91465 A8 1.89361 -0.00020 -0.00025 -0.00338 -0.00362 1.88999 A9 1.97676 -0.00084 0.00023 -0.00665 -0.00643 1.97033 A10 1.84766 0.00037 -0.00202 0.01085 0.00883 1.85649 A11 1.91624 0.00016 0.00169 -0.00162 0.00004 1.91629 A12 1.90903 0.00047 -0.00078 0.00422 0.00342 1.91245 A13 2.01320 0.00089 -0.00181 0.00608 0.00426 2.01746 A14 2.19542 -0.00119 0.00229 -0.00734 -0.00507 2.19035 A15 2.07456 0.00030 -0.00045 0.00127 0.00081 2.07536 A16 2.12870 -0.00053 0.00124 -0.00449 -0.00328 2.12542 A17 2.12894 -0.00028 0.00077 -0.00229 -0.00155 2.12739 A18 2.02554 0.00081 -0.00201 0.00683 0.00478 2.03033 A19 2.01320 0.00089 -0.00181 0.00608 0.00426 2.01746 A20 2.19542 -0.00119 0.00229 -0.00734 -0.00507 2.19035 A21 2.07456 0.00030 -0.00045 0.00127 0.00081 2.07536 A22 2.12870 -0.00053 0.00124 -0.00449 -0.00328 2.12542 A23 2.12894 -0.00028 0.00077 -0.00229 -0.00155 2.12739 A24 2.02554 0.00081 -0.00201 0.00683 0.00478 2.03033 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.13012 -0.00039 0.00203 -0.00987 -0.00783 1.12230 D3 -0.99297 -0.00030 0.00305 -0.00847 -0.00542 -0.99839 D4 -1.13012 0.00039 -0.00203 0.00987 0.00783 -1.12230 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.01850 0.00009 0.00102 0.00140 0.00241 1.02091 D7 0.99297 0.00030 -0.00305 0.00847 0.00542 0.99839 D8 -1.01850 -0.00009 -0.00102 -0.00140 -0.00241 -1.02091 D9 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 -3.12701 0.00022 -0.05337 -0.02675 -0.08012 3.07606 D11 0.01132 0.00021 -0.05830 -0.02216 -0.08045 -0.06914 D12 1.13586 -0.00059 -0.05145 -0.04130 -0.09276 1.04309 D13 -2.00900 -0.00059 -0.05639 -0.03670 -0.09310 -2.10210 D14 -0.97856 -0.00011 -0.05073 -0.03554 -0.08627 -1.06483 D15 2.15976 -0.00012 -0.05567 -0.03095 -0.08661 2.07316 D16 0.97856 0.00011 0.05073 0.03554 0.08627 1.06483 D17 -2.15976 0.00012 0.05567 0.03095 0.08661 -2.07316 D18 3.12701 -0.00022 0.05337 0.02675 0.08012 -3.07606 D19 -0.01132 -0.00021 0.05830 0.02216 0.08045 0.06914 D20 -1.13586 0.00059 0.05145 0.04130 0.09276 -1.04309 D21 2.00900 0.00059 0.05639 0.03670 0.09310 2.10210 D22 0.01211 -0.00043 -0.00362 -0.01528 -0.01890 -0.00679 D23 -3.13320 -0.00011 -0.00532 0.00065 -0.00467 -3.13787 D24 -3.12611 -0.00042 0.00145 -0.02002 -0.01856 3.13851 D25 0.01177 -0.00011 -0.00024 -0.00410 -0.00433 0.00744 D26 -0.01211 0.00043 0.00362 0.01528 0.01890 0.00679 D27 3.13320 0.00011 0.00532 -0.00065 0.00467 3.13787 D28 3.12611 0.00042 -0.00145 0.02002 0.01856 -3.13851 D29 -0.01177 0.00011 0.00024 0.00410 0.00433 -0.00744 Item Value Threshold Converged? Maximum Force 0.001560 0.000450 NO RMS Force 0.000589 0.000300 NO Maximum Displacement 0.131090 0.001800 NO RMS Displacement 0.045988 0.001200 NO Predicted change in Energy=-1.620122D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563980 -0.401341 -0.342696 2 1 0 -0.686007 -0.057711 -1.379108 3 1 0 -0.252079 -1.455437 -0.400046 4 6 0 0.563980 0.401341 0.342696 5 1 0 0.686007 0.057711 1.379108 6 1 0 0.252079 1.455437 0.400046 7 6 0 1.876645 0.303171 -0.384253 8 1 0 1.878220 0.682365 -1.408604 9 6 0 3.003414 -0.202600 0.117442 10 1 0 3.055224 -0.590644 1.133283 11 1 0 3.922805 -0.241620 -0.460994 12 6 0 -1.876645 -0.303171 0.384253 13 1 0 -1.878220 -0.682365 1.408604 14 6 0 -3.003414 0.202600 -0.117442 15 1 0 -3.055224 0.590644 -1.133283 16 1 0 -3.922805 0.241620 0.460994 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098691 0.000000 3 H 1.100768 1.760821 0.000000 4 C 1.544783 2.176650 2.159917 0.000000 5 H 2.176650 3.082775 2.516945 1.098691 0.000000 6 H 2.159917 2.516945 3.060638 1.100768 1.760821 7 C 2.540613 2.772573 2.761235 1.503723 2.141801 8 H 2.876616 2.669053 3.182068 2.207545 3.095626 9 C 3.602433 3.984029 3.526419 2.523157 2.651403 10 H 3.913181 4.537943 3.746627 2.795596 2.468599 11 H 4.491185 4.702968 4.348186 3.512979 3.735296 12 C 1.503723 2.141801 2.140574 2.540613 2.772573 13 H 2.207545 3.095626 2.552096 2.876616 2.669053 14 C 2.523157 2.651403 3.224716 3.602433 3.984029 15 H 2.795596 2.468599 3.547069 3.913181 4.537943 16 H 3.512979 3.735296 4.134685 4.491185 4.702968 6 7 8 9 10 6 H 0.000000 7 C 2.140574 0.000000 8 H 2.552096 1.092284 0.000000 9 C 3.224716 1.333083 2.092377 0.000000 10 H 3.547069 2.119166 3.076861 1.088666 0.000000 11 H 4.134685 2.118834 2.435578 1.086918 1.848305 12 C 2.761235 3.878846 4.276053 4.888383 4.996701 13 H 3.182068 4.276053 4.889784 5.072241 4.941972 14 C 3.526419 4.888383 5.072241 6.025060 6.237038 15 H 3.746627 4.996701 4.941972 6.237038 6.623468 16 H 4.348186 5.861046 6.110773 6.948948 7.059569 11 12 13 14 15 11 H 0.000000 12 C 5.861046 0.000000 13 H 6.110773 1.092284 0.000000 14 C 6.948948 1.333083 2.092377 0.000000 15 H 7.059569 2.119166 3.076861 1.088666 0.000000 16 H 7.914366 2.118834 2.435578 1.086918 1.848305 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563980 -0.401341 -0.342696 2 1 0 -0.686007 -0.057711 -1.379108 3 1 0 -0.252079 -1.455437 -0.400046 4 6 0 0.563980 0.401341 0.342696 5 1 0 0.686007 0.057711 1.379108 6 1 0 0.252079 1.455437 0.400046 7 6 0 1.876645 0.303171 -0.384253 8 1 0 1.878220 0.682365 -1.408604 9 6 0 3.003414 -0.202600 0.117442 10 1 0 3.055224 -0.590644 1.133283 11 1 0 3.922805 -0.241620 -0.460994 12 6 0 -1.876645 -0.303171 0.384253 13 1 0 -1.878220 -0.682365 1.408604 14 6 0 -3.003414 0.202600 -0.117442 15 1 0 -3.055224 0.590644 -1.133283 16 1 0 -3.922805 0.241620 0.460994 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3580243 1.3326681 1.3122088 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4638010310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.43D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\e)\anti2B3LYP631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000329 -0.000725 -0.000321 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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 symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.611686779 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000563976 -0.001321495 -0.001764842 2 1 -0.000033329 0.000231334 0.000441181 3 1 -0.000006340 0.000532494 0.000247251 4 6 0.000563976 0.001321495 0.001764842 5 1 0.000033329 -0.000231334 -0.000441181 6 1 0.000006340 -0.000532494 -0.000247251 7 6 -0.000054200 0.000652850 -0.000745081 8 1 -0.000007968 -0.000277748 0.000118328 9 6 0.000550442 -0.000125024 0.000521246 10 1 -0.000245302 0.000028148 -0.000048208 11 1 -0.000159642 -0.000147842 -0.000188436 12 6 0.000054200 -0.000652850 0.000745081 13 1 0.000007968 0.000277748 -0.000118328 14 6 -0.000550442 0.000125024 -0.000521246 15 1 0.000245302 -0.000028148 0.000048208 16 1 0.000159642 0.000147842 0.000188436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764842 RMS 0.000562177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001185178 RMS 0.000261214 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= -1.73D-04 DEPred=-1.62D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 2.4000D+00 9.1219D-01 Trust test= 1.07D+00 RLast= 3.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00225 0.00237 0.00237 0.01250 0.01334 Eigenvalues --- 0.02638 0.02681 0.02682 0.02877 0.03827 Eigenvalues --- 0.03875 0.05042 0.05294 0.09261 0.09271 Eigenvalues --- 0.12821 0.12840 0.14924 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16033 0.20151 0.21936 Eigenvalues --- 0.22000 0.22364 0.27453 0.28519 0.28910 Eigenvalues --- 0.36835 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37276 0.38475 Eigenvalues --- 0.53930 0.54342 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.30920693D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15878 -0.22778 0.06901 Iteration 1 RMS(Cart)= 0.00614937 RMS(Int)= 0.00003398 Iteration 2 RMS(Cart)= 0.00005124 RMS(Int)= 0.00001149 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001149 ClnCor: largest displacement from symmetrization is 1.47D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07622 -0.00034 -0.00053 -0.00092 -0.00145 2.07478 R2 2.08015 -0.00052 -0.00062 -0.00147 -0.00209 2.07806 R3 2.91922 0.00119 0.00083 0.00412 0.00495 2.92417 R4 2.84162 0.00023 0.00133 0.00033 0.00166 2.84328 R5 2.07622 -0.00034 -0.00053 -0.00092 -0.00145 2.07478 R6 2.08015 -0.00052 -0.00062 -0.00147 -0.00209 2.07806 R7 2.84162 0.00023 0.00133 0.00033 0.00166 2.84328 R8 2.06412 -0.00021 -0.00036 -0.00055 -0.00090 2.06322 R9 2.51916 0.00032 0.00008 0.00073 0.00081 2.51997 R10 2.05728 -0.00007 -0.00017 -0.00019 -0.00036 2.05692 R11 2.05398 -0.00003 -0.00004 -0.00018 -0.00022 2.05376 R12 2.06412 -0.00021 -0.00036 -0.00055 -0.00090 2.06322 R13 2.51916 0.00032 0.00008 0.00073 0.00081 2.51997 R14 2.05728 -0.00007 -0.00017 -0.00019 -0.00036 2.05692 R15 2.05398 -0.00003 -0.00004 -0.00018 -0.00022 2.05376 A1 1.85649 0.00015 0.00200 0.00277 0.00477 1.86127 A2 1.91465 0.00002 -0.00048 -0.00088 -0.00137 1.91328 A3 1.91629 0.00003 -0.00050 -0.00044 -0.00095 1.91533 A4 1.88999 -0.00007 -0.00050 -0.00054 -0.00104 1.88895 A5 1.91245 0.00020 0.00078 0.00152 0.00229 1.91474 A6 1.97033 -0.00031 -0.00109 -0.00212 -0.00322 1.96711 A7 1.91465 0.00002 -0.00048 -0.00088 -0.00137 1.91328 A8 1.88999 -0.00007 -0.00050 -0.00054 -0.00104 1.88895 A9 1.97033 -0.00031 -0.00109 -0.00212 -0.00322 1.96711 A10 1.85649 0.00015 0.00200 0.00277 0.00477 1.86127 A11 1.91629 0.00003 -0.00050 -0.00044 -0.00095 1.91533 A12 1.91245 0.00020 0.00078 0.00152 0.00229 1.91474 A13 2.01746 0.00031 0.00121 0.00119 0.00237 2.01983 A14 2.19035 -0.00052 -0.00149 -0.00215 -0.00366 2.18669 A15 2.07536 0.00021 0.00026 0.00090 0.00113 2.07650 A16 2.12542 -0.00022 -0.00089 -0.00105 -0.00196 2.12346 A17 2.12739 -0.00005 -0.00047 -0.00016 -0.00065 2.12674 A18 2.03033 0.00027 0.00136 0.00131 0.00265 2.03298 A19 2.01746 0.00031 0.00121 0.00119 0.00237 2.01983 A20 2.19035 -0.00052 -0.00149 -0.00215 -0.00366 2.18669 A21 2.07536 0.00021 0.00026 0.00090 0.00113 2.07650 A22 2.12542 -0.00022 -0.00089 -0.00105 -0.00196 2.12346 A23 2.12739 -0.00005 -0.00047 -0.00016 -0.00065 2.12674 A24 2.03033 0.00027 0.00136 0.00131 0.00265 2.03298 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.12230 -0.00015 -0.00185 -0.00253 -0.00437 1.11793 D3 -0.99839 -0.00015 -0.00177 -0.00269 -0.00446 -1.00284 D4 -1.12230 0.00015 0.00185 0.00253 0.00437 -1.11793 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02091 0.00000 0.00008 -0.00017 -0.00009 1.02082 D7 0.99839 0.00015 0.00177 0.00269 0.00446 1.00284 D8 -1.02091 0.00000 -0.00008 0.00017 0.00009 -1.02082 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.07606 0.00028 0.00318 0.00954 0.01272 3.08878 D11 -0.06914 0.00009 0.00459 -0.00800 -0.00340 -0.07254 D12 1.04309 -0.00003 0.00060 0.00556 0.00616 1.04925 D13 -2.10210 -0.00023 0.00202 -0.01197 -0.00996 -2.11206 D14 -1.06483 0.00012 0.00142 0.00660 0.00802 -1.05681 D15 2.07316 -0.00007 0.00283 -0.01094 -0.00810 2.06506 D16 1.06483 -0.00012 -0.00142 -0.00660 -0.00802 1.05681 D17 -2.07316 0.00007 -0.00283 0.01094 0.00810 -2.06506 D18 -3.07606 -0.00028 -0.00318 -0.00954 -0.01272 -3.08878 D19 0.06914 -0.00009 -0.00459 0.00800 0.00340 0.07254 D20 -1.04309 0.00003 -0.00060 -0.00556 -0.00616 -1.04925 D21 2.10210 0.00023 -0.00202 0.01197 0.00996 2.11206 D22 -0.00679 -0.00005 -0.00192 -0.00549 -0.00741 -0.01420 D23 -3.13787 -0.00031 0.00084 -0.01752 -0.01668 3.12864 D24 3.13851 0.00014 -0.00338 0.01257 0.00919 -3.13549 D25 0.00744 -0.00011 -0.00062 0.00054 -0.00008 0.00736 D26 0.00679 0.00005 0.00192 0.00549 0.00741 0.01420 D27 3.13787 0.00031 -0.00084 0.01752 0.01668 -3.12864 D28 -3.13851 -0.00014 0.00338 -0.01257 -0.00919 3.13549 D29 -0.00744 0.00011 0.00062 -0.00054 0.00008 -0.00736 Item Value Threshold Converged? Maximum Force 0.001185 0.000450 NO RMS Force 0.000261 0.000300 YES Maximum Displacement 0.017703 0.001800 NO RMS Displacement 0.006179 0.001200 NO Predicted change in Energy=-2.477211D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562279 -0.404464 -0.344768 2 1 0 -0.686108 -0.056343 -1.378652 3 1 0 -0.244240 -1.455557 -0.402320 4 6 0 0.562279 0.404464 0.344768 5 1 0 0.686108 0.056343 1.378652 6 1 0 0.244240 1.455557 0.402320 7 6 0 1.875447 0.310886 -0.383695 8 1 0 1.875486 0.682553 -1.410294 9 6 0 3.000110 -0.200430 0.118244 10 1 0 3.047840 -0.588444 1.134092 11 1 0 3.916775 -0.250988 -0.463396 12 6 0 -1.875447 -0.310886 0.383695 13 1 0 -1.875486 -0.682553 1.410294 14 6 0 -3.000110 0.200430 -0.118244 15 1 0 -3.047840 0.588444 -1.134092 16 1 0 -3.916775 0.250988 0.463396 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097925 0.000000 3 H 1.099662 1.762462 0.000000 4 C 1.547403 2.177381 2.160623 0.000000 5 H 2.177381 3.081947 2.514607 1.097925 0.000000 6 H 2.160623 2.514607 3.059516 1.099662 1.762462 7 C 2.540817 2.772429 2.759300 1.504602 2.141305 8 H 2.873961 2.666221 3.175022 2.209544 3.095962 9 C 3.598142 3.981163 3.517404 2.521950 2.647483 10 H 3.905616 4.532040 3.735001 2.790504 2.460354 11 H 4.483252 4.697032 4.332292 3.512177 3.731596 12 C 1.504602 2.141305 2.142179 2.540817 2.772429 13 H 2.209544 3.095962 2.558138 2.873961 2.666221 14 C 2.521950 2.647483 3.227664 3.598142 3.981163 15 H 2.790504 2.460354 3.545928 3.905616 4.532040 16 H 3.512177 3.731596 4.141168 4.483252 4.697032 6 7 8 9 10 6 H 0.000000 7 C 2.142179 0.000000 8 H 2.558138 1.091807 0.000000 9 C 3.227664 1.333511 2.093052 0.000000 10 H 3.545928 2.118249 3.076321 1.088477 0.000000 11 H 4.141168 2.118743 2.436180 1.086801 1.849566 12 C 2.759300 3.878750 4.274906 4.884028 4.987875 13 H 3.175022 4.274906 4.887640 5.066880 4.931966 14 C 3.517404 4.884028 5.066880 6.018244 6.226425 15 H 3.735001 4.987875 4.931966 6.226425 6.609618 16 H 4.332292 5.854143 6.103053 6.940188 7.047009 11 12 13 14 15 11 H 0.000000 12 C 5.854143 0.000000 13 H 6.103053 1.091807 0.000000 14 C 6.940188 1.333511 2.093052 0.000000 15 H 7.047009 2.118249 3.076321 1.088477 0.000000 16 H 7.904140 2.118743 2.436180 1.086801 1.849566 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.562279 -0.404464 -0.344768 2 1 0 -0.686108 -0.056343 -1.378652 3 1 0 -0.244240 -1.455557 -0.402320 4 6 0 0.562279 0.404464 0.344768 5 1 0 0.686108 0.056343 1.378652 6 1 0 0.244240 1.455557 0.402320 7 6 0 1.875447 0.310886 -0.383695 8 1 0 1.875486 0.682553 -1.410294 9 6 0 3.000110 -0.200430 0.118244 10 1 0 3.047840 -0.588444 1.134092 11 1 0 3.916775 -0.250988 -0.463396 12 6 0 -1.875447 -0.310886 0.383695 13 1 0 -1.875486 -0.682553 1.410294 14 6 0 -3.000110 0.200430 -0.118244 15 1 0 -3.047840 0.588444 -1.134092 16 1 0 -3.916775 0.250988 0.463396 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2527399 1.3351255 1.3148713 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4908944940 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\e)\anti2B3LYP631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000472 0.000117 -0.000520 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.611706552 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000413280 -0.000434208 -0.000161631 2 1 -0.000019987 0.000020280 -0.000019343 3 1 0.000130013 -0.000015208 -0.000038275 4 6 0.000413280 0.000434208 0.000161631 5 1 0.000019987 -0.000020280 0.000019343 6 1 -0.000130013 0.000015208 0.000038275 7 6 -0.000254899 -0.000555602 -0.000023115 8 1 0.000011643 0.000176072 0.000025465 9 6 -0.000081124 -0.000101034 -0.000092642 10 1 0.000025984 0.000072687 0.000048617 11 1 0.000078376 0.000114425 0.000049469 12 6 0.000254899 0.000555602 0.000023115 13 1 -0.000011643 -0.000176072 -0.000025465 14 6 0.000081124 0.000101034 0.000092642 15 1 -0.000025984 -0.000072687 -0.000048617 16 1 -0.000078376 -0.000114425 -0.000049469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555602 RMS 0.000190023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000232742 RMS 0.000086312 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= -1.98D-05 DEPred=-2.48D-05 R= 7.98D-01 TightC=F SS= 1.41D+00 RLast= 4.46D-02 DXNew= 2.4000D+00 1.3375D-01 Trust test= 7.98D-01 RLast= 4.46D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00237 0.01250 0.01594 Eigenvalues --- 0.02621 0.02681 0.02681 0.03243 0.03687 Eigenvalues --- 0.03906 0.04779 0.05308 0.08938 0.09219 Eigenvalues --- 0.12531 0.12794 0.14831 0.15998 0.16000 Eigenvalues --- 0.16000 0.16001 0.16027 0.19610 0.21943 Eigenvalues --- 0.22000 0.22174 0.27689 0.28201 0.28519 Eigenvalues --- 0.36811 0.37221 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37273 0.38568 Eigenvalues --- 0.53930 0.54288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.85661060D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72656 0.38338 -0.16481 0.05487 Iteration 1 RMS(Cart)= 0.00266698 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000722 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 ClnCor: largest displacement from symmetrization is 8.80D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07478 0.00003 0.00002 0.00000 0.00002 2.07479 R2 2.07806 0.00005 0.00013 -0.00008 0.00005 2.07811 R3 2.92417 0.00023 -0.00079 0.00171 0.00092 2.92509 R4 2.84328 -0.00018 0.00055 -0.00093 -0.00038 2.84291 R5 2.07478 0.00003 0.00002 0.00000 0.00002 2.07479 R6 2.07806 0.00005 0.00013 -0.00008 0.00005 2.07811 R7 2.84328 -0.00018 0.00055 -0.00093 -0.00038 2.84291 R8 2.06322 0.00004 -0.00001 0.00005 0.00004 2.06326 R9 2.51997 -0.00001 -0.00017 0.00022 0.00005 2.52002 R10 2.05692 0.00002 -0.00001 0.00005 0.00004 2.05696 R11 2.05376 0.00003 0.00004 0.00005 0.00008 2.05384 R12 2.06322 0.00004 -0.00001 0.00005 0.00004 2.06326 R13 2.51997 -0.00001 -0.00017 0.00022 0.00005 2.52002 R14 2.05692 0.00002 -0.00001 0.00005 0.00004 2.05696 R15 2.05376 0.00003 0.00004 0.00005 0.00008 2.05384 A1 1.86127 -0.00003 0.00014 0.00009 0.00023 1.86149 A2 1.91328 0.00007 0.00001 -0.00002 -0.00001 1.91327 A3 1.91533 0.00003 -0.00014 -0.00016 -0.00030 1.91504 A4 1.88895 -0.00003 -0.00006 -0.00013 -0.00019 1.88876 A5 1.91474 0.00016 -0.00006 0.00109 0.00102 1.91576 A6 1.96711 -0.00020 0.00012 -0.00081 -0.00070 1.96641 A7 1.91328 0.00007 0.00001 -0.00002 -0.00001 1.91327 A8 1.88895 -0.00003 -0.00006 -0.00013 -0.00019 1.88876 A9 1.96711 -0.00020 0.00012 -0.00081 -0.00070 1.96641 A10 1.86127 -0.00003 0.00014 0.00009 0.00023 1.86149 A11 1.91533 0.00003 -0.00014 -0.00016 -0.00030 1.91504 A12 1.91474 0.00016 -0.00006 0.00109 0.00102 1.91576 A13 2.01983 -0.00005 0.00025 -0.00035 -0.00009 2.01974 A14 2.18669 0.00003 -0.00010 0.00006 -0.00003 2.18666 A15 2.07650 0.00002 -0.00011 0.00031 0.00021 2.07671 A16 2.12346 -0.00002 -0.00012 -0.00005 -0.00017 2.12329 A17 2.12674 0.00004 -0.00017 0.00032 0.00015 2.12689 A18 2.03298 -0.00002 0.00028 -0.00026 0.00001 2.03300 A19 2.01983 -0.00005 0.00025 -0.00035 -0.00009 2.01974 A20 2.18669 0.00003 -0.00010 0.00006 -0.00003 2.18666 A21 2.07650 0.00002 -0.00011 0.00031 0.00021 2.07671 A22 2.12346 -0.00002 -0.00012 -0.00005 -0.00017 2.12329 A23 2.12674 0.00004 -0.00017 0.00032 0.00015 2.12689 A24 2.03298 -0.00002 0.00028 -0.00026 0.00001 2.03300 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11793 0.00001 -0.00015 -0.00002 -0.00016 1.11776 D3 -1.00284 -0.00005 -0.00010 -0.00077 -0.00087 -1.00371 D4 -1.11793 -0.00001 0.00015 0.00002 0.00016 -1.11776 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02082 -0.00006 0.00005 -0.00076 -0.00071 1.02012 D7 1.00284 0.00005 0.00010 0.00077 0.00087 1.00371 D8 -1.02082 0.00006 -0.00005 0.00076 0.00071 -1.02012 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.08878 -0.00004 0.00035 -0.00003 0.00033 3.08910 D11 -0.07254 0.00011 0.00589 0.00095 0.00685 -0.06569 D12 1.04925 -0.00012 0.00030 -0.00068 -0.00037 1.04888 D13 -2.11206 0.00003 0.00584 0.00030 0.00615 -2.10591 D14 -1.05681 -0.00006 0.00034 -0.00073 -0.00038 -1.05720 D15 2.06506 0.00008 0.00588 0.00025 0.00614 2.07119 D16 1.05681 0.00006 -0.00034 0.00073 0.00038 1.05720 D17 -2.06506 -0.00008 -0.00588 -0.00025 -0.00614 -2.07119 D18 -3.08878 0.00004 -0.00035 0.00003 -0.00033 -3.08910 D19 0.07254 -0.00011 -0.00589 -0.00095 -0.00685 0.06569 D20 -1.04925 0.00012 -0.00030 0.00068 0.00037 -1.04888 D21 2.11206 -0.00003 -0.00584 -0.00030 -0.00615 2.10591 D22 -0.01420 0.00000 0.00081 0.00124 0.00204 -0.01216 D23 3.12864 0.00020 0.00531 0.00056 0.00587 3.13451 D24 -3.13549 -0.00015 -0.00490 0.00023 -0.00467 -3.14015 D25 0.00736 0.00005 -0.00040 -0.00044 -0.00084 0.00652 D26 0.01420 0.00000 -0.00081 -0.00124 -0.00204 0.01216 D27 -3.12864 -0.00020 -0.00531 -0.00056 -0.00587 -3.13451 D28 3.13549 0.00015 0.00490 -0.00023 0.00467 3.14015 D29 -0.00736 -0.00005 0.00040 0.00044 0.00084 -0.00652 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.006705 0.001800 NO RMS Displacement 0.002665 0.001200 NO Predicted change in Energy=-4.283266D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563320 -0.403232 -0.345058 2 1 0 -0.687481 -0.053280 -1.378294 3 1 0 -0.246731 -1.454696 -0.404296 4 6 0 0.563320 0.403232 0.345058 5 1 0 0.687481 0.053280 1.378294 6 1 0 0.246731 1.454696 0.404296 7 6 0 1.875432 0.307338 -0.384593 8 1 0 1.875343 0.680186 -1.410788 9 6 0 3.001145 -0.200841 0.118242 10 1 0 3.049800 -0.585851 1.135213 11 1 0 3.918624 -0.248530 -0.462439 12 6 0 -1.875432 -0.307338 0.384593 13 1 0 -1.875343 -0.680186 1.410788 14 6 0 -3.001145 0.200841 -0.118242 15 1 0 -3.049800 0.585851 -1.135213 16 1 0 -3.918624 0.248530 0.462439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097934 0.000000 3 H 1.099688 1.762639 0.000000 4 C 1.547889 2.177808 2.160928 0.000000 5 H 2.177808 3.082312 2.514830 1.097934 0.000000 6 H 2.160928 2.514830 3.059719 1.099688 1.762639 7 C 2.540469 2.772365 2.758392 1.504401 2.140921 8 H 2.873439 2.665913 3.173947 2.209322 3.095643 9 C 3.600142 3.983385 3.520497 2.521773 2.646762 10 H 3.908860 4.535263 3.740601 2.790199 2.459294 11 H 4.486149 4.700331 4.336865 3.512108 3.730907 12 C 1.504401 2.140921 2.142765 2.540469 2.772365 13 H 2.209322 3.095643 2.558666 2.873439 2.665913 14 C 2.521773 2.646762 3.226364 3.600142 3.983385 15 H 2.790199 2.459294 3.543341 3.908860 4.535263 16 H 3.512108 3.730907 4.139444 4.486149 4.700331 6 7 8 9 10 6 H 0.000000 7 C 2.142765 0.000000 8 H 2.558666 1.091830 0.000000 9 C 3.226364 1.333537 2.093221 0.000000 10 H 3.543341 2.118192 3.076414 1.088499 0.000000 11 H 4.139444 2.118887 2.436571 1.086844 1.849630 12 C 2.758392 3.877944 4.273980 4.885006 4.989880 13 H 3.173947 4.273980 4.886670 5.067601 4.933748 14 C 3.520497 4.885006 5.067601 6.020363 6.229283 15 H 3.740601 4.989880 4.933748 6.229283 6.613080 16 H 4.336865 5.855937 6.104535 6.942882 7.050372 11 12 13 14 15 11 H 0.000000 12 C 5.855937 0.000000 13 H 6.104535 1.091830 0.000000 14 C 6.942882 1.333537 2.093221 0.000000 15 H 7.050372 2.118192 3.076414 1.088499 0.000000 16 H 7.907270 2.118887 2.436571 1.086844 1.849630 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563320 -0.403232 -0.345058 2 1 0 -0.687481 -0.053280 -1.378294 3 1 0 -0.246731 -1.454696 -0.404296 4 6 0 0.563320 0.403232 0.345058 5 1 0 0.687481 0.053280 1.378294 6 1 0 0.246731 1.454696 0.404296 7 6 0 1.875432 0.307338 -0.384593 8 1 0 1.875343 0.680186 -1.410788 9 6 0 3.001145 -0.200841 0.118242 10 1 0 3.049800 -0.585851 1.135213 11 1 0 3.918624 -0.248530 -0.462439 12 6 0 -1.875432 -0.307338 0.384593 13 1 0 -1.875343 -0.680186 1.410788 14 6 0 -3.001145 0.200841 -0.118242 15 1 0 -3.049800 0.585851 -1.135213 16 1 0 -3.918624 0.248530 0.462439 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2852084 1.3345448 1.3140629 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4792973255 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\e)\anti2B3LYP631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000202 -0.000046 0.000197 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.611710474 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000199676 -0.000024509 0.000026811 2 1 0.000026407 0.000002085 -0.000022830 3 1 0.000033741 -0.000005722 0.000006482 4 6 0.000199676 0.000024509 -0.000026811 5 1 -0.000026407 -0.000002085 0.000022830 6 1 -0.000033741 0.000005722 -0.000006482 7 6 -0.000023144 -0.000035139 0.000099689 8 1 -0.000005118 0.000011241 -0.000020883 9 6 -0.000049274 0.000028930 -0.000060996 10 1 0.000010518 -0.000006256 0.000003767 11 1 0.000011480 -0.000004385 0.000015291 12 6 0.000023144 0.000035139 -0.000099689 13 1 0.000005118 -0.000011241 0.000020883 14 6 0.000049274 -0.000028930 0.000060996 15 1 -0.000010518 0.000006256 -0.000003767 16 1 -0.000011480 0.000004385 -0.000015291 ------------------------------------------------------------------- Cartesian Forces: Max 0.000199676 RMS 0.000051420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084858 RMS 0.000022432 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= -3.92D-06 DEPred=-4.28D-06 R= 9.16D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 2.4000D+00 5.8085D-02 Trust test= 9.16D-01 RLast= 1.94D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00237 0.00237 0.01250 0.01664 Eigenvalues --- 0.02655 0.02681 0.02681 0.03422 0.03911 Eigenvalues --- 0.03982 0.04893 0.05309 0.08646 0.09211 Eigenvalues --- 0.12789 0.12802 0.15055 0.15955 0.15999 Eigenvalues --- 0.16000 0.16000 0.16010 0.20109 0.21847 Eigenvalues --- 0.21942 0.22000 0.26766 0.28214 0.28519 Eigenvalues --- 0.36857 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37272 0.38529 Eigenvalues --- 0.53930 0.54431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.90319988D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11466 -0.09131 -0.03568 0.02654 -0.01421 Iteration 1 RMS(Cart)= 0.00101168 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000083 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07479 0.00002 0.00002 0.00004 0.00006 2.07485 R2 2.07811 0.00001 0.00002 0.00002 0.00004 2.07814 R3 2.92509 0.00008 0.00018 0.00024 0.00042 2.92551 R4 2.84291 -0.00007 -0.00021 -0.00011 -0.00032 2.84258 R5 2.07479 0.00002 0.00002 0.00004 0.00006 2.07485 R6 2.07811 0.00001 0.00002 0.00002 0.00004 2.07814 R7 2.84291 -0.00007 -0.00021 -0.00011 -0.00032 2.84258 R8 2.06326 0.00002 0.00002 0.00005 0.00007 2.06333 R9 2.52002 -0.00005 0.00003 -0.00012 -0.00010 2.51992 R10 2.05696 0.00001 0.00000 0.00001 0.00002 2.05698 R11 2.05384 0.00000 0.00000 0.00001 0.00001 2.05384 R12 2.06326 0.00002 0.00002 0.00005 0.00007 2.06333 R13 2.52002 -0.00005 0.00003 -0.00012 -0.00010 2.51992 R14 2.05696 0.00001 0.00000 0.00001 0.00002 2.05698 R15 2.05384 0.00000 0.00000 0.00001 0.00001 2.05384 A1 1.86149 0.00000 -0.00010 0.00010 0.00001 1.86150 A2 1.91327 -0.00001 0.00004 -0.00016 -0.00012 1.91315 A3 1.91504 0.00002 0.00005 0.00032 0.00037 1.91541 A4 1.88876 -0.00002 -0.00002 -0.00038 -0.00040 1.88836 A5 1.91576 0.00001 0.00008 0.00008 0.00016 1.91593 A6 1.96641 0.00000 -0.00006 0.00003 -0.00003 1.96638 A7 1.91327 -0.00001 0.00004 -0.00016 -0.00012 1.91315 A8 1.88876 -0.00002 -0.00002 -0.00038 -0.00040 1.88836 A9 1.96641 0.00000 -0.00006 0.00003 -0.00003 1.96638 A10 1.86149 0.00000 -0.00010 0.00010 0.00001 1.86150 A11 1.91504 0.00002 0.00005 0.00032 0.00037 1.91541 A12 1.91576 0.00001 0.00008 0.00008 0.00016 1.91593 A13 2.01974 -0.00002 -0.00012 -0.00004 -0.00016 2.01958 A14 2.18666 0.00004 0.00011 0.00011 0.00022 2.18688 A15 2.07671 -0.00001 0.00001 -0.00007 -0.00006 2.07665 A16 2.12329 0.00000 0.00005 -0.00003 0.00002 2.12331 A17 2.12689 0.00002 0.00007 0.00008 0.00015 2.12703 A18 2.03300 -0.00002 -0.00012 -0.00005 -0.00017 2.03283 A19 2.01974 -0.00002 -0.00012 -0.00004 -0.00016 2.01958 A20 2.18666 0.00004 0.00011 0.00011 0.00022 2.18688 A21 2.07671 -0.00001 0.00001 -0.00007 -0.00006 2.07665 A22 2.12329 0.00000 0.00005 -0.00003 0.00002 2.12331 A23 2.12689 0.00002 0.00007 0.00008 0.00015 2.12703 A24 2.03300 -0.00002 -0.00012 -0.00005 -0.00017 2.03283 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11776 0.00002 0.00010 0.00018 0.00028 1.11804 D3 -1.00371 0.00002 0.00005 0.00032 0.00037 -1.00334 D4 -1.11776 -0.00002 -0.00010 -0.00018 -0.00028 -1.11804 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 1.02012 0.00000 -0.00005 0.00014 0.00009 1.02021 D7 1.00371 -0.00002 -0.00005 -0.00032 -0.00037 1.00334 D8 -1.02012 0.00000 0.00005 -0.00014 -0.00009 -1.02021 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.08910 0.00001 -0.00195 0.00020 -0.00175 3.08735 D11 -0.06569 0.00001 -0.00188 0.00005 -0.00183 -0.06752 D12 1.04888 -0.00002 -0.00191 -0.00016 -0.00207 1.04681 D13 -2.10591 -0.00002 -0.00184 -0.00031 -0.00215 -2.10806 D14 -1.05720 0.00000 -0.00191 0.00025 -0.00166 -1.05885 D15 2.07119 0.00000 -0.00183 0.00010 -0.00173 2.06946 D16 1.05720 0.00000 0.00191 -0.00025 0.00166 1.05885 D17 -2.07119 0.00000 0.00183 -0.00010 0.00173 -2.06946 D18 -3.08910 -0.00001 0.00195 -0.00020 0.00175 -3.08735 D19 0.06569 -0.00001 0.00188 -0.00005 0.00183 0.06752 D20 -1.04888 0.00002 0.00191 0.00016 0.00207 -1.04681 D21 2.10591 0.00002 0.00184 0.00031 0.00215 2.10806 D22 -0.01216 0.00000 0.00007 -0.00022 -0.00015 -0.01231 D23 3.13451 0.00000 0.00001 0.00000 0.00001 3.13452 D24 -3.14015 0.00000 0.00000 -0.00007 -0.00007 -3.14022 D25 0.00652 0.00000 -0.00006 0.00015 0.00009 0.00661 D26 0.01216 0.00000 -0.00007 0.00022 0.00015 0.01231 D27 -3.13451 0.00000 -0.00001 0.00000 -0.00001 -3.13452 D28 3.14015 0.00000 0.00000 0.00007 0.00007 3.14022 D29 -0.00652 0.00000 0.00006 -0.00015 -0.00009 -0.00661 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002692 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-1.195307D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563190 -0.403743 -0.344921 2 1 0 -0.686976 -0.054704 -1.378544 3 1 0 -0.245840 -1.455056 -0.403110 4 6 0 0.563190 0.403743 0.344921 5 1 0 0.686976 0.054704 1.378544 6 1 0 0.245840 1.455056 0.403110 7 6 0 1.875285 0.307843 -0.384408 8 1 0 1.875429 0.681523 -1.410342 9 6 0 3.000732 -0.201203 0.118011 10 1 0 3.049246 -0.587012 1.134697 11 1 0 3.918298 -0.248799 -0.462545 12 6 0 -1.875285 -0.307843 0.384408 13 1 0 -1.875429 -0.681523 1.410342 14 6 0 -3.000732 0.201203 -0.118011 15 1 0 -3.049246 0.587012 -1.134697 16 1 0 -3.918298 0.248799 0.462545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097965 0.000000 3 H 1.099707 1.762684 0.000000 4 C 1.548111 2.177940 2.160836 0.000000 5 H 2.177940 3.082410 2.514719 1.097965 0.000000 6 H 2.160836 2.514719 3.059491 1.099707 1.762684 7 C 2.540486 2.772170 2.758139 1.504231 2.141065 8 H 2.873984 2.666263 3.174786 2.209091 3.095676 9 C 3.599565 3.982503 3.519083 2.521718 2.647244 10 H 3.908011 4.534213 3.738441 2.790307 2.459996 11 H 4.485708 4.699497 4.335739 3.512059 3.731376 12 C 1.504231 2.141065 2.142748 2.540486 2.772170 13 H 2.209091 3.095676 2.557835 2.873984 2.666263 14 C 2.521718 2.647244 3.227058 3.599565 3.982503 15 H 2.790307 2.459996 3.544622 3.908011 4.534213 16 H 3.512059 3.731376 4.139978 4.485708 4.699497 6 7 8 9 10 6 H 0.000000 7 C 2.142748 0.000000 8 H 2.557835 1.091869 0.000000 9 C 3.227058 1.333486 2.093174 0.000000 10 H 3.544622 2.118167 3.076403 1.088509 0.000000 11 H 4.139978 2.118928 2.436623 1.086847 1.849546 12 C 2.758139 3.877746 4.274087 4.884453 4.989175 13 H 3.174786 4.274087 4.887032 5.067324 4.933288 14 C 3.519083 4.884453 5.067324 6.019569 6.228386 15 H 3.738441 4.989175 4.933288 6.228386 6.612116 16 H 4.335739 5.855460 6.104279 6.942203 7.049612 11 12 13 14 15 11 H 0.000000 12 C 5.855460 0.000000 13 H 6.104279 1.091869 0.000000 14 C 6.942203 1.333486 2.093174 0.000000 15 H 7.049612 2.118167 3.076403 1.088509 0.000000 16 H 7.906682 2.118928 2.436623 1.086847 1.849546 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563190 -0.403743 -0.344921 2 1 0 -0.686976 -0.054704 -1.378544 3 1 0 -0.245840 -1.455056 -0.403110 4 6 0 0.563190 0.403743 0.344921 5 1 0 0.686976 0.054704 1.378544 6 1 0 0.245840 1.455056 0.403110 7 6 0 1.875285 0.307843 -0.384408 8 1 0 1.875429 0.681523 -1.410342 9 6 0 3.000732 -0.201203 0.118011 10 1 0 3.049246 -0.587012 1.134697 11 1 0 3.918298 -0.248799 -0.462545 12 6 0 -1.875285 -0.307843 0.384408 13 1 0 -1.875429 -0.681523 1.410342 14 6 0 -3.000732 0.201203 -0.118011 15 1 0 -3.049246 0.587012 -1.134697 16 1 0 -3.918298 0.248799 0.462545 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2761200 1.3347783 1.3143889 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.4857700740 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 2.44D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\e)\anti2B3LYP631Gd.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000022 -0.000008 -0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.611710609 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030702 -0.000025810 -0.000002688 2 1 0.000009886 0.000003857 0.000003529 3 1 -0.000000663 -0.000000905 -0.000004732 4 6 0.000030702 0.000025810 0.000002688 5 1 -0.000009886 -0.000003857 -0.000003529 6 1 0.000000663 0.000000905 0.000004732 7 6 -0.000010709 0.000004571 0.000002004 8 1 -0.000000183 -0.000003053 -0.000003168 9 6 0.000010001 0.000004506 -0.000002800 10 1 0.000002132 -0.000003191 0.000002897 11 1 -0.000000230 -0.000003385 0.000001575 12 6 0.000010709 -0.000004571 -0.000002004 13 1 0.000000183 0.000003053 0.000003168 14 6 -0.000010001 -0.000004506 0.000002800 15 1 -0.000002132 0.000003191 -0.000002897 16 1 0.000000230 0.000003385 -0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030702 RMS 0.000009330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030157 RMS 0.000005205 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= -1.36D-07 DEPred=-1.20D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 6.64D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01250 0.01666 Eigenvalues --- 0.02661 0.02681 0.02681 0.03462 0.03911 Eigenvalues --- 0.04001 0.04922 0.05310 0.07590 0.09210 Eigenvalues --- 0.12789 0.12871 0.14899 0.15918 0.15999 Eigenvalues --- 0.16000 0.16000 0.16018 0.19985 0.21303 Eigenvalues --- 0.21942 0.22000 0.25453 0.28519 0.28549 Eigenvalues --- 0.36806 0.37210 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37254 0.37282 0.38471 Eigenvalues --- 0.53930 0.54986 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.64199363D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07249 -0.04782 -0.01287 -0.01821 0.00642 Iteration 1 RMS(Cart)= 0.00028120 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 4.30D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07485 0.00000 0.00000 -0.00001 -0.00001 2.07485 R2 2.07814 0.00000 0.00000 0.00000 0.00001 2.07815 R3 2.92551 0.00003 0.00007 0.00006 0.00013 2.92564 R4 2.84258 0.00000 -0.00003 0.00002 -0.00001 2.84257 R5 2.07485 0.00000 0.00000 -0.00001 -0.00001 2.07485 R6 2.07814 0.00000 0.00000 0.00000 0.00001 2.07815 R7 2.84258 0.00000 -0.00003 0.00002 -0.00001 2.84257 R8 2.06333 0.00000 0.00001 0.00000 0.00001 2.06334 R9 2.51992 0.00001 0.00000 0.00002 0.00002 2.51994 R10 2.05698 0.00000 0.00001 0.00001 0.00001 2.05700 R11 2.05384 0.00000 0.00000 -0.00001 0.00000 2.05384 R12 2.06333 0.00000 0.00001 0.00000 0.00001 2.06334 R13 2.51992 0.00001 0.00000 0.00002 0.00002 2.51994 R14 2.05698 0.00000 0.00001 0.00001 0.00001 2.05700 R15 2.05384 0.00000 0.00000 -0.00001 0.00000 2.05384 A1 1.86150 0.00000 0.00001 -0.00002 -0.00002 1.86149 A2 1.91315 -0.00001 -0.00002 -0.00009 -0.00011 1.91304 A3 1.91541 0.00001 0.00001 0.00005 0.00006 1.91547 A4 1.88836 0.00000 -0.00002 0.00004 0.00002 1.88838 A5 1.91593 0.00000 0.00004 0.00000 0.00005 1.91597 A6 1.96638 0.00000 -0.00002 0.00002 0.00000 1.96638 A7 1.91315 -0.00001 -0.00002 -0.00009 -0.00011 1.91304 A8 1.88836 0.00000 -0.00002 0.00004 0.00002 1.88838 A9 1.96638 0.00000 -0.00002 0.00002 0.00000 1.96638 A10 1.86150 0.00000 0.00001 -0.00002 -0.00002 1.86149 A11 1.91541 0.00001 0.00001 0.00005 0.00006 1.91547 A12 1.91593 0.00000 0.00004 0.00000 0.00005 1.91597 A13 2.01958 0.00000 -0.00001 0.00000 -0.00001 2.01957 A14 2.18688 0.00001 0.00000 0.00003 0.00003 2.18692 A15 2.07665 0.00000 0.00001 -0.00003 -0.00002 2.07663 A16 2.12331 0.00000 0.00000 0.00001 0.00001 2.12332 A17 2.12703 0.00000 0.00002 0.00000 0.00002 2.12705 A18 2.03283 0.00000 -0.00001 -0.00002 -0.00003 2.03280 A19 2.01958 0.00000 -0.00001 0.00000 -0.00001 2.01957 A20 2.18688 0.00001 0.00000 0.00003 0.00003 2.18692 A21 2.07665 0.00000 0.00001 -0.00003 -0.00002 2.07663 A22 2.12331 0.00000 0.00000 0.00001 0.00001 2.12332 A23 2.12703 0.00000 0.00002 0.00000 0.00002 2.12705 A24 2.03283 0.00000 -0.00001 -0.00002 -0.00003 2.03280 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 1.11804 0.00000 0.00001 0.00005 0.00007 1.11811 D3 -1.00334 0.00000 -0.00001 0.00001 0.00000 -1.00334 D4 -1.11804 0.00000 -0.00001 -0.00005 -0.00007 -1.11811 D5 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D6 1.02021 0.00000 -0.00003 -0.00004 -0.00007 1.02014 D7 1.00334 0.00000 0.00001 -0.00001 0.00000 1.00334 D8 -1.02021 0.00000 0.00003 0.00004 0.00007 -1.02014 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 3.08735 0.00001 0.00055 0.00003 0.00058 3.08793 D11 -0.06752 0.00000 0.00051 0.00005 0.00056 -0.06696 D12 1.04681 0.00000 0.00051 0.00002 0.00053 1.04734 D13 -2.10806 0.00000 0.00048 0.00004 0.00052 -2.10755 D14 -1.05885 0.00000 0.00052 -0.00004 0.00048 -1.05837 D15 2.06946 0.00000 0.00049 -0.00002 0.00046 2.06992 D16 1.05885 0.00000 -0.00052 0.00004 -0.00048 1.05837 D17 -2.06946 0.00000 -0.00049 0.00002 -0.00046 -2.06992 D18 -3.08735 -0.00001 -0.00055 -0.00003 -0.00058 -3.08793 D19 0.06752 0.00000 -0.00051 -0.00005 -0.00056 0.06696 D20 -1.04681 0.00000 -0.00051 -0.00002 -0.00053 -1.04734 D21 2.10806 0.00000 -0.00048 -0.00004 -0.00052 2.10755 D22 -0.01231 0.00000 0.00007 -0.00005 0.00003 -0.01228 D23 3.13452 0.00000 -0.00002 -0.00002 -0.00004 3.13448 D24 -3.14022 0.00000 0.00011 -0.00006 0.00004 -3.14018 D25 0.00661 0.00000 0.00001 -0.00004 -0.00003 0.00658 D26 0.01231 0.00000 -0.00007 0.00005 -0.00003 0.01228 D27 -3.13452 0.00000 0.00002 0.00002 0.00004 -3.13448 D28 3.14022 0.00000 -0.00011 0.00006 -0.00004 3.14018 D29 -0.00661 0.00000 -0.00001 0.00004 0.00003 -0.00658 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000746 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-9.246425D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0997 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,12) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.098 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0997 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0919 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3335 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0885 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0868 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0919 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3335 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0885 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0868 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6562 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6155 -DE/DX = 0.0 ! ! A3 A(2,1,12) 109.7448 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.1952 -DE/DX = 0.0 ! ! A5 A(3,1,12) 109.7745 -DE/DX = 0.0 ! ! A6 A(4,1,12) 112.6651 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6155 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.1952 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.6651 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6562 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.7448 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.7745 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.7134 -DE/DX = 0.0 ! ! A14 A(4,7,9) 125.2991 -DE/DX = 0.0 ! ! A15 A(8,7,9) 118.9833 -DE/DX = 0.0 ! ! A16 A(7,9,10) 121.6568 -DE/DX = 0.0 ! ! A17 A(7,9,11) 121.8699 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.4727 -DE/DX = 0.0 ! ! A19 A(1,12,13) 115.7134 -DE/DX = 0.0 ! ! A20 A(1,12,14) 125.2991 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9833 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.6568 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8699 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.4727 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 180.0 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 64.059 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -57.4874 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -64.059 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -180.0 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 58.4536 -DE/DX = 0.0 ! ! D7 D(12,1,4,5) 57.4874 -DE/DX = 0.0 ! ! D8 D(12,1,4,6) -58.4536 -DE/DX = 0.0 ! ! D9 D(12,1,4,7) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,12,13) 176.8922 -DE/DX = 0.0 ! ! D11 D(2,1,12,14) -3.8687 -DE/DX = 0.0 ! ! D12 D(3,1,12,13) 59.9777 -DE/DX = 0.0 ! ! D13 D(3,1,12,14) -120.7832 -DE/DX = 0.0 ! ! D14 D(4,1,12,13) -60.6678 -DE/DX = 0.0 ! ! D15 D(4,1,12,14) 118.5713 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 60.6678 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -118.5713 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -176.8922 -DE/DX = 0.0 ! ! D19 D(5,4,7,9) 3.8687 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) -59.9777 -DE/DX = 0.0 ! ! D21 D(6,4,7,9) 120.7832 -DE/DX = 0.0 ! ! D22 D(4,7,9,10) -0.705 -DE/DX = 0.0 ! ! D23 D(4,7,9,11) 179.595 -DE/DX = 0.0 ! ! D24 D(8,7,9,10) -179.9214 -DE/DX = 0.0 ! ! D25 D(8,7,9,11) 0.3787 -DE/DX = 0.0 ! ! D26 D(1,12,14,15) 0.705 -DE/DX = 0.0 ! ! D27 D(1,12,14,16) -179.595 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9214 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) -0.3787 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563190 -0.403743 -0.344921 2 1 0 -0.686976 -0.054704 -1.378544 3 1 0 -0.245840 -1.455056 -0.403110 4 6 0 0.563190 0.403743 0.344921 5 1 0 0.686976 0.054704 1.378544 6 1 0 0.245840 1.455056 0.403110 7 6 0 1.875285 0.307843 -0.384408 8 1 0 1.875429 0.681523 -1.410342 9 6 0 3.000732 -0.201203 0.118011 10 1 0 3.049246 -0.587012 1.134697 11 1 0 3.918298 -0.248799 -0.462545 12 6 0 -1.875285 -0.307843 0.384408 13 1 0 -1.875429 -0.681523 1.410342 14 6 0 -3.000732 0.201203 -0.118011 15 1 0 -3.049246 0.587012 -1.134697 16 1 0 -3.918298 0.248799 0.462545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.097965 0.000000 3 H 1.099707 1.762684 0.000000 4 C 1.548111 2.177940 2.160836 0.000000 5 H 2.177940 3.082410 2.514719 1.097965 0.000000 6 H 2.160836 2.514719 3.059491 1.099707 1.762684 7 C 2.540486 2.772170 2.758139 1.504231 2.141065 8 H 2.873984 2.666263 3.174786 2.209091 3.095676 9 C 3.599565 3.982503 3.519083 2.521718 2.647244 10 H 3.908011 4.534213 3.738441 2.790307 2.459996 11 H 4.485708 4.699497 4.335739 3.512059 3.731376 12 C 1.504231 2.141065 2.142748 2.540486 2.772170 13 H 2.209091 3.095676 2.557835 2.873984 2.666263 14 C 2.521718 2.647244 3.227058 3.599565 3.982503 15 H 2.790307 2.459996 3.544622 3.908011 4.534213 16 H 3.512059 3.731376 4.139978 4.485708 4.699497 6 7 8 9 10 6 H 0.000000 7 C 2.142748 0.000000 8 H 2.557835 1.091869 0.000000 9 C 3.227058 1.333486 2.093174 0.000000 10 H 3.544622 2.118167 3.076403 1.088509 0.000000 11 H 4.139978 2.118928 2.436623 1.086847 1.849546 12 C 2.758139 3.877746 4.274087 4.884453 4.989175 13 H 3.174786 4.274087 4.887032 5.067324 4.933288 14 C 3.519083 4.884453 5.067324 6.019569 6.228386 15 H 3.738441 4.989175 4.933288 6.228386 6.612116 16 H 4.335739 5.855460 6.104279 6.942203 7.049612 11 12 13 14 15 11 H 0.000000 12 C 5.855460 0.000000 13 H 6.104279 1.091869 0.000000 14 C 6.942203 1.333486 2.093174 0.000000 15 H 7.049612 2.118167 3.076403 1.088509 0.000000 16 H 7.906682 2.118928 2.436623 1.086847 1.849546 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.563190 -0.403743 -0.344921 2 1 0 -0.686976 -0.054704 -1.378544 3 1 0 -0.245840 -1.455056 -0.403110 4 6 0 0.563190 0.403743 0.344921 5 1 0 0.686976 0.054704 1.378544 6 1 0 0.245840 1.455056 0.403110 7 6 0 1.875285 0.307843 -0.384408 8 1 0 1.875429 0.681523 -1.410342 9 6 0 3.000732 -0.201203 0.118011 10 1 0 3.049246 -0.587012 1.134697 11 1 0 3.918298 -0.248799 -0.462545 12 6 0 -1.875285 -0.307843 0.384408 13 1 0 -1.875429 -0.681523 1.410342 14 6 0 -3.000732 0.201203 -0.118011 15 1 0 -3.049246 0.587012 -1.134697 16 1 0 -3.918298 0.248799 0.462545 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2761200 1.3347783 1.3143889 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18736 -10.18721 -10.18698 -10.18694 -10.17616 Alpha occ. eigenvalues -- -10.17616 -0.80863 -0.76793 -0.70914 -0.63052 Alpha occ. eigenvalues -- -0.55581 -0.54728 -0.47485 -0.45810 -0.43916 Alpha occ. eigenvalues -- -0.40101 -0.39954 -0.38021 -0.35060 -0.33829 Alpha occ. eigenvalues -- -0.32899 -0.25910 -0.24665 Alpha virt. eigenvalues -- 0.01995 0.02741 0.10995 0.11370 0.12810 Alpha virt. eigenvalues -- 0.14704 0.15084 0.15795 0.18785 0.18829 Alpha virt. eigenvalues -- 0.19134 0.20591 0.24363 0.29685 0.31244 Alpha virt. eigenvalues -- 0.37522 0.37743 0.48795 0.51645 0.53033 Alpha virt. eigenvalues -- 0.53181 0.54843 0.58048 0.60564 0.60753 Alpha virt. eigenvalues -- 0.65082 0.66978 0.67848 0.68783 0.70382 Alpha virt. eigenvalues -- 0.74652 0.76290 0.79368 0.83499 0.84897 Alpha virt. eigenvalues -- 0.86694 0.87553 0.90043 0.90131 0.93154 Alpha virt. eigenvalues -- 0.93340 0.95924 0.96570 0.99383 1.10448 Alpha virt. eigenvalues -- 1.17501 1.18906 1.30473 1.30967 1.33681 Alpha virt. eigenvalues -- 1.37826 1.47356 1.48767 1.60916 1.62163 Alpha virt. eigenvalues -- 1.67719 1.71137 1.75442 1.85536 1.90203 Alpha virt. eigenvalues -- 1.91175 1.94116 1.98932 1.99925 2.01706 Alpha virt. eigenvalues -- 2.08911 2.13621 2.20154 2.23352 2.25381 Alpha virt. eigenvalues -- 2.34891 2.35736 2.41831 2.46361 2.51929 Alpha virt. eigenvalues -- 2.59875 2.61727 2.78456 2.78809 2.85138 Alpha virt. eigenvalues -- 2.93633 4.10563 4.12834 4.18609 4.32159 Alpha virt. eigenvalues -- 4.39385 4.51479 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.054568 0.367803 0.363118 0.351918 -0.038441 -0.043990 2 H 0.367803 0.597673 -0.035496 -0.038441 0.005349 -0.004589 3 H 0.363118 -0.035496 0.596236 -0.043990 -0.004589 0.006298 4 C 0.351918 -0.038441 -0.043990 5.054568 0.367803 0.363118 5 H -0.038441 0.005349 -0.004589 0.367803 0.597673 -0.035496 6 H -0.043990 -0.004589 0.006298 0.363118 -0.035496 0.596236 7 C -0.041044 -0.002063 0.000498 0.388337 -0.037934 -0.032388 8 H -0.002106 0.004041 -0.000168 -0.056902 0.005400 -0.001960 9 C -0.001595 0.000082 0.001651 -0.032350 -0.006769 0.000819 10 H 0.000191 0.000020 0.000066 -0.012405 0.007086 0.000154 11 H -0.000103 0.000005 -0.000051 0.004903 0.000054 -0.000207 12 C 0.388337 -0.037934 -0.032388 -0.041044 -0.002063 0.000498 13 H -0.056902 0.005400 -0.001960 -0.002106 0.004041 -0.000168 14 C -0.032350 -0.006769 0.000819 -0.001595 0.000082 0.001651 15 H -0.012405 0.007086 0.000154 0.000191 0.000020 0.000066 16 H 0.004903 0.000054 -0.000207 -0.000103 0.000005 -0.000051 7 8 9 10 11 12 1 C -0.041044 -0.002106 -0.001595 0.000191 -0.000103 0.388337 2 H -0.002063 0.004041 0.000082 0.000020 0.000005 -0.037934 3 H 0.000498 -0.000168 0.001651 0.000066 -0.000051 -0.032388 4 C 0.388337 -0.056902 -0.032350 -0.012405 0.004903 -0.041044 5 H -0.037934 0.005400 -0.006769 0.007086 0.000054 -0.002063 6 H -0.032388 -0.001960 0.000819 0.000154 -0.000207 0.000498 7 C 4.770354 0.367100 0.685013 -0.035268 -0.024692 0.003961 8 H 0.367100 0.610167 -0.047490 0.006120 -0.008204 0.000030 9 C 0.685013 -0.047490 5.007044 0.368718 0.365376 -0.000045 10 H -0.035268 0.006120 0.368718 0.574900 -0.043781 -0.000008 11 H -0.024692 -0.008204 0.365376 -0.043781 0.568445 0.000002 12 C 0.003961 0.000030 -0.000045 -0.000008 0.000002 4.770354 13 H 0.000030 0.000006 0.000000 0.000000 0.000000 0.367100 14 C -0.000045 0.000000 -0.000001 0.000000 0.000000 0.685013 15 H -0.000008 0.000000 0.000000 0.000000 0.000000 -0.035268 16 H 0.000002 0.000000 0.000000 0.000000 0.000000 -0.024692 13 14 15 16 1 C -0.056902 -0.032350 -0.012405 0.004903 2 H 0.005400 -0.006769 0.007086 0.000054 3 H -0.001960 0.000819 0.000154 -0.000207 4 C -0.002106 -0.001595 0.000191 -0.000103 5 H 0.004041 0.000082 0.000020 0.000005 6 H -0.000168 0.001651 0.000066 -0.000051 7 C 0.000030 -0.000045 -0.000008 0.000002 8 H 0.000006 0.000000 0.000000 0.000000 9 C 0.000000 -0.000001 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.367100 0.685013 -0.035268 -0.024692 13 H 0.610167 -0.047490 0.006120 -0.008204 14 C -0.047490 5.007044 0.368718 0.365376 15 H 0.006120 0.368718 0.574900 -0.043781 16 H -0.008204 0.365376 -0.043781 0.568445 Mulliken charges: 1 1 C -0.301905 2 H 0.137778 3 H 0.150008 4 C -0.301905 5 H 0.137778 6 H 0.150008 7 C -0.041852 8 H 0.123964 9 C -0.340454 10 H 0.134208 11 H 0.138253 12 C -0.041852 13 H 0.123964 14 C -0.340454 15 H 0.134208 16 H 0.138253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014119 4 C -0.014119 7 C 0.082112 9 C -0.067993 12 C 0.082112 14 C -0.067993 Electronic spatial extent (au): = 926.2632 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3889 YY= -39.8488 ZZ= -36.4798 XY= -1.0547 XZ= -0.4732 YZ= -1.7146 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1497 YY= -1.6097 ZZ= 1.7594 XY= -1.0547 XZ= -0.4732 YZ= -1.7146 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1038.9164 YYYY= -85.6059 ZZZZ= -101.4770 XXXY= -24.2270 XXXZ= -11.4199 YYYX= -0.4078 YYYZ= 3.5787 ZZZX= 5.3488 ZZZY= -0.2448 XXYY= -213.1803 XXZZ= -189.5274 YYZZ= -32.0583 XXYZ= -8.2780 YYXZ= 2.1534 ZZXY= -0.6817 N-N= 2.114857700740D+02 E-N=-9.649382202196D+02 KE= 2.322231516506D+02 Symmetry AG KE= 1.176806882247D+02 Symmetry AU KE= 1.145424634259D+02 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RB3LYP|6-31G(d)|C6H10|JS4913|01-Fe b-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,-0.5631898221,-0.403742739,-0.344921363 6|H,-0.6869756561,-0.0547042119,-1.378544198|H,-0.2458403601,-1.455055 608,-0.4031100241|C,0.5631898221,0.403742739,0.3449213636|H,0.68697565 61,0.0547042119,1.378544198|H,0.2458403601,1.455055608,0.4031100241|C, 1.8752847137,0.3078427735,-0.3844078418|H,1.8754286211,0.6815225899,-1 .4103421522|C,3.0007321256,-0.2012032509,0.1180114643|H,3.0492455452,- 0.5870123655,1.134697325|H,3.9182976507,-0.2487990376,-0.4625446659|C, -1.8752847137,-0.3078427735,0.3844078418|H,-1.8754286211,-0.6815225899 ,1.4103421522|C,-3.0007321256,0.2012032509,-0.1180114643|H,-3.04924554 52,0.5870123655,-1.134697325|H,-3.9182976507,0.2487990376,0.4625446659 ||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=2.752e-009| RMSF=9.330e-006|Dipole=0.,0.,0.|Quadrupole=-0.1113051,-1.1967596,1.308 0647,-0.7841258,-0.3517903,-1.2747865|PG=CI [X(C6H10)]||@ IT IS THE GODS' CUSTOM TO BRING LOW ALL THINGS OF SURPASSING GREATNESS. -- HERODOTUS IT IS THE LOFTY PINE THAT BY THE STORM IS OFTENER TOSSED; TOWERS FALL WITH HEAVIER CRASH WHICH HIGHER SOAR. -- HORACE THE BIGGER THEY COME, THE HARDER THEY FALL. -- BOB FITZSIMONS HEAVYWEIGHT CHAMPION, 1897-1899 Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 01 16:10:17 2016.