Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti2 (5).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 0.45388 -1.25691 -0.70797 H 0.7056 0.37322 -1.28449 C -0.60411 0.23938 0.41309 H -0.45388 1.25691 0.70797 H -0.7056 -0.37322 1.28449 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 -1.88249 0.13533 -0.43927 H -1.82758 0.24765 -1.50194 C -3.07701 -0.0985 0.15656 H -3.96523 -0.17079 -0.43567 H -3.13192 -0.21082 1.21923 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(1,10) 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(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.3552 estimate D2E/DX2 ! ! R11 R(10,11) 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(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,10) 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(1,4,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 120.0 estimate D2E/DX2 ! ! A14 A(8,7,10) 120.0 estimate D2E/DX2 ! ! A15 A(9,7,10) 120.0 estimate D2E/DX2 ! ! A16 A(1,10,7) 120.0 estimate D2E/DX2 ! ! A17 A(1,10,11) 120.0 estimate D2E/DX2 ! ! A18 A(7,10,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,12,14) 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(2,1,4,12) -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(3,1,4,12) 60.0 estimate D2E/DX2 ! ! D7 D(10,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(10,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(10,1,4,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,10,7) 90.0 estimate D2E/DX2 ! ! D11 D(2,1,10,11) -90.0 estimate D2E/DX2 ! ! D12 D(3,1,10,7) -30.0 estimate D2E/DX2 ! ! D13 D(3,1,10,11) 150.0 estimate D2E/DX2 ! ! D14 D(4,1,10,7) -150.0 estimate D2E/DX2 ! ! D15 D(4,1,10,11) 30.0 estimate D2E/DX2 ! ! D16 D(1,4,12,13) -30.0 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 150.0 estimate D2E/DX2 ! ! D18 D(5,4,12,13) 90.0 estimate D2E/DX2 ! ! D19 D(5,4,12,14) -90.0 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -150.0 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 30.0 estimate D2E/DX2 ! ! D22 D(8,7,10,1) 0.0 estimate D2E/DX2 ! ! D23 D(8,7,10,11) 180.0 estimate D2E/DX2 ! ! D24 D(9,7,10,1) 179.9999 estimate D2E/DX2 ! ! D25 D(9,7,10,11) -0.0001 estimate D2E/DX2 ! ! D26 D(4,12,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(4,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -180.0 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 0.453883 -1.256915 -0.707970 3 1 0 0.705598 0.373219 -1.284487 4 6 0 -0.604112 0.239379 0.413094 5 1 0 -0.453883 1.256915 0.707970 6 1 0 -0.705598 -0.373219 1.284487 7 6 0 3.077006 0.098496 -0.156562 8 1 0 3.131918 0.210816 -1.219233 9 1 0 3.965228 0.170794 0.435667 10 6 0 1.882488 -0.135328 0.439273 11 1 0 1.827576 -0.247648 1.501943 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 -3.965228 -0.170794 -0.435667 16 1 0 -3.131918 -0.210816 1.219233 --------------------------------------------------------------------- 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 2.509019 3.003658 2.640315 3.727598 3.815302 8 H 2.691159 3.096368 2.432624 4.077159 4.203142 9 H 3.490808 3.959267 3.691218 4.569910 4.558767 10 C 1.540000 2.148263 2.148263 2.514809 2.732978 11 H 2.272510 2.790944 3.067328 2.708485 2.845902 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 2.790944 14 C 3.727598 3.815302 4.075197 2.509019 3.003658 15 H 4.569910 4.558767 4.778395 3.490808 3.959267 16 H 4.077159 4.203142 4.619116 2.691159 3.096368 6 7 8 9 10 6 H 0.000000 7 C 4.075197 0.000000 8 H 4.619116 1.070000 0.000000 9 H 4.778395 1.070000 1.853294 0.000000 10 C 2.732978 1.355200 2.105120 2.105120 0.000000 11 H 2.545589 2.105120 3.052261 2.425200 1.070000 12 C 2.148263 4.967682 5.075264 5.912914 3.875582 13 H 3.067328 5.087949 4.967682 6.108749 4.204707 14 C 2.640315 6.165121 6.367042 7.052906 4.967682 15 H 3.691218 7.052906 7.150460 7.985489 5.912914 16 H 2.432624 6.367042 6.734948 7.150460 5.075264 11 12 13 14 15 11 H 0.000000 12 C 4.204707 0.000000 13 H 4.756972 1.070000 0.000000 14 C 5.087949 1.355200 2.105120 0.000000 15 H 6.108749 2.105120 2.425200 1.070000 0.000000 16 H 4.967682 2.105120 3.052261 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 0.453883 -1.256915 -0.707970 3 1 0 0.705598 0.373219 -1.284487 4 6 0 -0.604112 0.239379 0.413094 5 1 0 -0.453883 1.256915 0.707970 6 1 0 -0.705598 -0.373219 1.284487 7 6 0 3.077006 0.098496 -0.156562 8 1 0 3.131918 0.210816 -1.219233 9 1 0 3.965228 0.170794 0.435667 10 6 0 1.882488 -0.135328 0.439273 11 1 0 1.827576 -0.247648 1.501943 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 -3.965228 -0.170794 -0.435667 16 1 0 -3.131918 -0.210816 1.219233 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753025 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 210.9458796372 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) = -234.599183430 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 0.372407 0.377801 0.362258 -0.041510 -0.037965 2 H 0.372407 0.577866 -0.035329 -0.041510 0.006194 -0.005417 3 H 0.377801 -0.035329 0.578373 -0.037965 -0.005417 0.005401 4 C 0.362258 -0.041510 -0.037965 5.031657 0.372407 0.377801 5 H -0.041510 0.006194 -0.005417 0.372407 0.577866 -0.035329 6 H -0.037965 -0.005417 0.005401 0.377801 -0.035329 0.578373 7 C -0.033285 -0.003729 -0.007287 0.001558 0.000419 0.000159 8 H -0.013363 0.000691 0.005352 0.000263 0.000017 0.000008 9 H 0.004976 -0.000198 0.000090 -0.000160 -0.000020 0.000007 10 C 0.377943 -0.033955 -0.034870 -0.038626 -0.000013 -0.003073 11 H -0.055471 0.001676 0.004393 -0.002555 0.000289 0.003715 12 C -0.038626 -0.000013 -0.003073 0.377943 -0.033955 -0.034870 13 H -0.002555 0.000289 0.003715 -0.055471 0.001676 0.004393 14 C 0.001558 0.000419 0.000159 -0.033285 -0.003729 -0.007287 15 H -0.000160 -0.000020 0.000007 0.004976 -0.000198 0.000090 16 H 0.000263 0.000017 0.000008 -0.013363 0.000691 0.005352 7 8 9 10 11 12 1 C -0.033285 -0.013363 0.004976 0.377943 -0.055471 -0.038626 2 H -0.003729 0.000691 -0.000198 -0.033955 0.001676 -0.000013 3 H -0.007287 0.005352 0.000090 -0.034870 0.004393 -0.003073 4 C 0.001558 0.000263 -0.000160 -0.038626 -0.002555 0.377943 5 H 0.000419 0.000017 -0.000020 -0.000013 0.000289 -0.033955 6 H 0.000159 0.000008 0.000007 -0.003073 0.003715 -0.034870 7 C 5.025691 0.371989 0.366151 0.665819 -0.047891 -0.000124 8 H 0.371989 0.571156 -0.042053 -0.035935 0.006091 -0.000002 9 H 0.366151 -0.042053 0.567924 -0.026202 -0.007369 0.000002 10 C 0.665819 -0.035935 -0.026202 4.818154 0.371782 0.003841 11 H -0.047891 0.006091 -0.007369 0.371782 0.596769 0.000162 12 C -0.000124 -0.000002 0.000002 0.003841 0.000162 4.818154 13 H -0.000007 0.000001 0.000000 0.000162 0.000012 0.371782 14 C 0.000002 0.000000 0.000000 -0.000124 -0.000007 0.665819 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.026202 16 H 0.000000 0.000000 0.000000 -0.000002 0.000001 -0.035935 13 14 15 16 1 C -0.002555 0.001558 -0.000160 0.000263 2 H 0.000289 0.000419 -0.000020 0.000017 3 H 0.003715 0.000159 0.000007 0.000008 4 C -0.055471 -0.033285 0.004976 -0.013363 5 H 0.001676 -0.003729 -0.000198 0.000691 6 H 0.004393 -0.007287 0.000090 0.005352 7 C -0.000007 0.000002 0.000000 0.000000 8 H 0.000001 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000162 -0.000124 0.000002 -0.000002 11 H 0.000012 -0.000007 0.000000 0.000001 12 C 0.371782 0.665819 -0.026202 -0.035935 13 H 0.596769 -0.047891 -0.007369 0.006091 14 C -0.047891 5.025691 0.366151 0.371989 15 H -0.007369 0.366151 0.567924 -0.042053 16 H 0.006091 0.371989 -0.042053 0.571156 Mulliken charges: 1 1 C -0.305926 2 H 0.160612 3 H 0.148640 4 C -0.305926 5 H 0.160612 6 H 0.148640 7 C -0.339466 8 H 0.135786 9 H 0.136852 10 C -0.064901 11 H 0.128403 12 C -0.064901 13 H 0.128403 14 C -0.339466 15 H 0.136852 16 H 0.135786 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 -0.066827 10 C 0.063501 12 C 0.063501 14 C -0.066827 Electronic spatial extent (au): = 946.8094 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= 2.109458796372D+02 E-N=-9.640082686236D+02 KE= 2.323538178917D+02 Symmetry AG KE= 1.177966263936D+02 Symmetry AU KE= 1.145571914981D+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 0.012046859 0.011584830 0.047075409 2 1 -0.003994317 -0.017675418 -0.007114218 3 1 0.002992385 0.007136233 -0.015841016 4 6 -0.012046859 -0.011584830 -0.047075409 5 1 0.003994317 0.017675418 0.007114218 6 1 -0.002992385 -0.007136233 0.015841016 7 6 -0.031441981 -0.006169179 0.025186761 8 1 0.004688652 0.002264268 -0.011556972 9 1 0.012746178 0.001240574 0.002567620 10 6 0.017469055 0.005305958 -0.046784648 11 1 -0.003722628 -0.002818663 0.012805701 12 6 -0.017469055 -0.005305958 0.046784648 13 1 0.003722628 0.002818663 -0.012805701 14 6 0.031441981 0.006169179 -0.025186761 15 1 -0.012746178 -0.001240574 -0.002567620 16 1 -0.004688652 -0.002264268 0.011556972 ------------------------------------------------------------------- Cartesian Forces: Max 0.047075409 RMS 0.018126233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019927376 RMS 0.008185128 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=-1.46726015D-02 EMin= 2.36823461D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04363796 RMS(Int)= 0.00118748 Iteration 2 RMS(Cart)= 0.00143354 RMS(Int)= 0.00015225 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 6.56D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01933 0.00000 0.04995 0.04995 2.07196 R2 2.02201 0.01727 0.00000 0.04463 0.04463 2.06664 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 0.01933 0.00000 0.04995 0.04995 2.07196 R6 2.02201 0.01727 0.00000 0.04463 0.04463 2.06664 R7 2.91018 -0.01007 0.00000 -0.03358 -0.03358 2.87660 R8 2.02201 0.01196 0.00000 0.03090 0.03090 2.05290 R9 2.02201 0.01209 0.00000 0.03123 0.03123 2.05324 R10 2.56096 -0.01993 0.00000 -0.03597 -0.03597 2.52498 R11 2.02201 0.01320 0.00000 0.03412 0.03412 2.05613 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 0.01209 0.00000 0.03123 0.03123 2.05324 R15 2.02201 0.01196 0.00000 0.03090 0.03090 2.05290 A1 1.91063 0.00001 0.00000 -0.02684 -0.02707 1.88356 A2 1.91063 -0.00354 0.00000 -0.01284 -0.01321 1.89743 A3 1.91063 -0.00225 0.00000 -0.00115 -0.00139 1.90924 A4 1.91063 -0.00147 0.00000 0.00083 0.00072 1.91135 A5 1.91063 -0.00429 0.00000 -0.01735 -0.01779 1.89284 A6 1.91063 0.01154 0.00000 0.05735 0.05703 1.96766 A7 1.91063 -0.00354 0.00000 -0.01284 -0.01321 1.89743 A8 1.91063 -0.00147 0.00000 0.00083 0.00072 1.91135 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 -0.00225 0.00000 -0.00115 -0.00139 1.90924 A12 1.91063 -0.00429 0.00000 -0.01735 -0.01779 1.89284 A13 2.09440 -0.00615 0.00000 -0.03522 -0.03522 2.05918 A14 2.09440 0.00232 0.00000 0.01326 0.01326 2.10765 A15 2.09440 0.00384 0.00000 0.02196 0.02196 2.11635 A16 2.09440 0.01520 0.00000 0.06478 0.06478 2.15917 A17 2.09440 -0.01086 0.00000 -0.05107 -0.05107 2.04332 A18 2.09440 -0.00434 0.00000 -0.01371 -0.01371 2.08069 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 0.00384 0.00000 0.02196 0.02196 2.11635 A23 2.09440 0.00232 0.00000 0.01326 0.01326 2.10765 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 0.00215 0.00000 0.02585 0.02569 -1.02151 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 -0.00091 0.00000 -0.01438 -0.01461 1.03258 D7 1.04720 -0.00215 0.00000 -0.02585 -0.02569 1.02151 D8 -1.04720 0.00091 0.00000 0.01438 0.01461 -1.03258 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.57080 -0.00103 0.00000 0.02364 0.02358 1.59438 D11 -1.57080 -0.00098 0.00000 0.02558 0.02550 -1.54529 D12 -0.52360 0.00296 0.00000 0.06784 0.06770 -0.45590 D13 2.61799 0.00301 0.00000 0.06977 0.06962 2.68762 D14 -2.61799 0.00032 0.00000 0.04233 0.04255 -2.57544 D15 0.52360 0.00037 0.00000 0.04427 0.04447 0.56807 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 1.57080 0.00098 0.00000 -0.02558 -0.02550 1.54529 D19 -1.57080 0.00103 0.00000 -0.02364 -0.02358 -1.59438 D20 -2.61799 -0.00301 0.00000 -0.06977 -0.06962 -2.68762 D21 0.52360 -0.00296 0.00000 -0.06784 -0.06770 0.45590 D22 0.00000 0.00041 0.00000 0.01016 0.01017 0.01017 D23 3.14159 0.00036 0.00000 0.00823 0.00822 -3.13338 D24 3.14159 0.00035 0.00000 0.00883 0.00885 -3.13275 D25 0.00000 0.00030 0.00000 0.00690 0.00689 0.00689 D26 -3.14159 -0.00035 0.00000 -0.00883 -0.00885 3.13275 D27 0.00000 -0.00041 0.00000 -0.01016 -0.01017 -0.01017 D28 0.00000 -0.00030 0.00000 -0.00690 -0.00689 -0.00689 D29 -3.14159 -0.00036 0.00000 -0.00823 -0.00822 3.13338 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 0.451425 -1.294316 -0.683585 3 1 0 0.723753 0.338593 -1.312470 4 6 0 -0.616603 0.249122 0.396442 5 1 0 -0.451425 1.294316 0.683585 6 1 0 -0.723753 -0.338593 1.312470 7 6 0 3.101567 0.105680 -0.152901 8 1 0 3.197383 0.254223 -1.224773 9 1 0 4.001721 0.165946 0.452600 10 6 0 1.910097 -0.141845 0.398885 11 1 0 1.841907 -0.278972 1.476111 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 -4.001721 -0.165946 -0.452600 16 1 0 -3.197383 -0.254223 1.224773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096433 0.000000 3 H 1.093617 1.770890 0.000000 4 C 1.548453 2.165489 2.173692 0.000000 5 H 2.165489 3.063546 2.505731 1.096433 0.000000 6 H 2.173692 2.505731 3.073136 1.093617 1.770890 7 C 2.521952 3.043824 2.655720 3.761268 3.838791 8 H 2.756795 3.198616 2.476622 4.144255 4.247049 9 H 3.514567 4.003484 3.726977 4.619414 4.599683 10 C 1.522229 2.151198 2.137047 2.556770 2.778561 11 H 2.238016 2.762001 3.067220 2.736574 2.891834 12 C 2.556770 2.778561 2.794729 1.522229 2.151198 13 H 2.736574 2.891834 2.571564 2.238016 2.762001 14 C 3.761268 3.838791 4.120407 2.521952 3.043824 15 H 4.619414 4.599683 4.829497 3.514567 4.003484 16 H 4.144255 4.247049 4.707902 2.756795 3.198616 6 7 8 9 10 6 H 0.000000 7 C 4.120407 0.000000 8 H 4.707902 1.086350 0.000000 9 H 4.829497 1.086527 1.862345 0.000000 10 C 2.794729 1.336164 2.109559 2.114831 0.000000 11 H 2.571564 2.094845 3.068613 2.431116 1.088057 12 C 2.137047 5.017827 5.175043 5.972872 3.912901 13 H 3.067220 5.120434 5.045615 6.154729 4.215475 14 C 2.655720 6.214262 6.457885 7.114794 5.017827 15 H 3.726977 7.114794 7.252578 8.061304 5.972872 16 H 2.476622 6.457885 6.866719 7.252578 5.175043 11 12 13 14 15 11 H 0.000000 12 C 4.215475 0.000000 13 H 4.753672 1.088057 0.000000 14 C 5.120434 1.336164 2.094845 0.000000 15 H 6.154729 2.114831 2.431116 1.086527 0.000000 16 H 5.045615 2.109559 3.068613 1.086350 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 0.451425 -1.294316 -0.683585 3 1 0 0.723753 0.338593 -1.312470 4 6 0 -0.616603 0.249122 0.396442 5 1 0 -0.451425 1.294316 0.683585 6 1 0 -0.723753 -0.338593 1.312470 7 6 0 3.101567 0.105680 -0.152901 8 1 0 3.197383 0.254223 -1.224773 9 1 0 4.001721 0.165946 0.452600 10 6 0 1.910097 -0.141845 0.398885 11 1 0 1.841907 -0.278972 1.476111 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 -4.001721 -0.165946 -0.452600 16 1 0 -3.197383 -0.254223 1.224773 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0122077 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 210.0081069235 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti2 (5).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 0.002599219 0.003500468 0.012675548 2 1 -0.000941755 -0.001589698 -0.001589407 3 1 -0.000758915 -0.001278300 -0.003573342 4 6 -0.002599219 -0.003500468 -0.012675548 5 1 0.000941755 0.001589698 0.001589407 6 1 0.000758915 0.001278300 0.003573342 7 6 -0.004950233 -0.000227371 0.004972282 8 1 0.002425758 0.000724273 -0.000887637 9 1 0.001084612 -0.000018259 -0.001654370 10 6 -0.001399364 0.001079667 -0.008698452 11 1 -0.000906166 -0.001672636 0.001700555 12 6 0.001399364 -0.001079667 0.008698452 13 1 0.000906166 0.001672636 -0.001700555 14 6 0.004950233 0.000227371 -0.004972282 15 1 -0.001084612 0.000018259 0.001654370 16 1 -0.002425758 -0.000724273 0.000887637 ------------------------------------------------------------------- Cartesian Forces: Max 0.012675548 RMS 0.003798497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005577391 RMS 0.001787809 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=-2.77160675D-03 EMin= 2.33667597D-03 Quartic linear search produced a step of 0.26009. Iteration 1 RMS(Cart)= 0.10096523 RMS(Int)= 0.00424377 Iteration 2 RMS(Cart)= 0.00527441 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 1.59D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07196 0.00207 0.01299 -0.00248 0.01051 2.08247 R2 2.06664 0.00223 0.01161 -0.00097 0.01064 2.07728 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 2.07196 0.00207 0.01299 -0.00248 0.01051 2.08247 R6 2.06664 0.00223 0.01161 -0.00097 0.01064 2.07728 R7 2.87660 -0.00558 -0.00873 -0.01764 -0.02637 2.85022 R8 2.05290 0.00119 0.00804 -0.00184 0.00619 2.05910 R9 2.05324 -0.00002 0.00812 -0.00590 0.00222 2.05546 R10 2.52498 -0.00220 -0.00936 0.00165 -0.00770 2.51728 R11 2.05613 0.00195 0.00888 0.00007 0.00894 2.06507 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 2.05324 -0.00002 0.00812 -0.00590 0.00222 2.05546 R15 2.05290 0.00119 0.00804 -0.00184 0.00619 2.05910 A1 1.88356 -0.00125 -0.00704 -0.02007 -0.02719 1.85637 A2 1.89743 0.00019 -0.00344 0.00082 -0.00275 1.89468 A3 1.90924 0.00026 -0.00036 0.00356 0.00316 1.91241 A4 1.91135 -0.00015 0.00019 0.00052 0.00050 1.91185 A5 1.89284 0.00111 -0.00463 0.02093 0.01611 1.90895 A6 1.96766 -0.00022 0.01483 -0.00658 0.00809 1.97575 A7 1.89743 0.00019 -0.00344 0.00082 -0.00275 1.89468 A8 1.91135 -0.00015 0.00019 0.00052 0.00050 1.91185 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 1.90924 0.00026 -0.00036 0.00356 0.00316 1.91241 A12 1.89284 0.00111 -0.00463 0.02093 0.01611 1.90895 A13 2.05918 -0.00297 -0.00916 -0.01578 -0.02495 2.03423 A14 2.10765 0.00195 0.00345 0.01224 0.01568 2.12334 A15 2.11635 0.00102 0.00571 0.00355 0.00926 2.12561 A16 2.15917 0.00393 0.01685 0.00956 0.02637 2.18554 A17 2.04332 -0.00299 -0.01328 -0.00900 -0.02232 2.02100 A18 2.08069 -0.00094 -0.00357 -0.00058 -0.00418 2.07650 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 2.11635 0.00102 0.00571 0.00355 0.00926 2.12561 A23 2.10765 0.00195 0.00345 0.01224 0.01568 2.12334 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 -1.02151 0.00032 0.00668 0.00078 0.00740 -1.01412 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 1.03258 -0.00116 -0.00380 -0.02260 -0.02646 1.00613 D7 1.02151 -0.00032 -0.00668 -0.00078 -0.00740 1.01412 D8 -1.03258 0.00116 0.00380 0.02260 0.02646 -1.00613 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.59438 0.00038 0.00613 0.16507 0.17119 1.76557 D11 -1.54529 0.00058 0.00663 0.18075 0.18730 -1.35799 D12 -0.45590 0.00111 0.01761 0.17520 0.19288 -0.26301 D13 2.68762 0.00130 0.01811 0.19088 0.20899 2.89661 D14 -2.57544 0.00066 0.01107 0.16425 0.17536 -2.40009 D15 0.56807 0.00086 0.01157 0.17993 0.19147 0.75953 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 1.54529 -0.00058 -0.00663 -0.18075 -0.18730 1.35799 D19 -1.59438 -0.00038 -0.00613 -0.16507 -0.17119 -1.76557 D20 -2.68762 -0.00130 -0.01811 -0.19088 -0.20899 -2.89661 D21 0.45590 -0.00111 -0.01761 -0.17520 -0.19288 0.26301 D22 0.01017 0.00032 0.00265 0.01489 0.01758 0.02776 D23 -3.13338 0.00011 0.00214 -0.00110 0.00099 -3.13239 D24 -3.13275 0.00044 0.00230 0.02016 0.02251 -3.11024 D25 0.00689 0.00023 0.00179 0.00417 0.00591 0.01280 D26 3.13275 -0.00044 -0.00230 -0.02016 -0.02251 3.11024 D27 -0.01017 -0.00032 -0.00265 -0.01489 -0.01758 -0.02776 D28 -0.00689 -0.00023 -0.00179 -0.00417 -0.00591 -0.01280 D29 3.13338 -0.00011 -0.00214 0.00110 -0.00099 3.13239 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 0.101686 0.001200 NO Predicted change in Energy=-2.110373D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.599663 -0.304349 -0.375186 2 1 0 0.382927 -1.365040 -0.580991 3 1 0 0.708105 0.185038 -1.353494 4 6 0 -0.599663 0.304349 0.375186 5 1 0 -0.382927 1.365040 0.580991 6 1 0 -0.708105 -0.185038 1.353494 7 6 0 3.071861 0.143816 -0.142178 8 1 0 3.173377 0.393656 -1.197906 9 1 0 3.979903 0.179936 0.455527 10 6 0 1.896427 -0.192230 0.386866 11 1 0 1.843220 -0.426132 1.453003 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 -3.979903 -0.179936 -0.455527 16 1 0 -3.173377 -0.393656 1.197906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101996 0.000000 3 H 1.099248 1.762171 0.000000 4 C 1.540116 2.160236 2.170905 0.000000 5 H 2.160236 3.064323 2.514953 1.101996 0.000000 6 H 2.170905 2.514953 3.077400 1.099248 1.762171 7 C 2.523273 3.114414 2.656375 3.711270 3.734959 8 H 2.790714 3.355624 2.478971 4.088818 4.093331 9 H 3.514348 4.049637 3.738616 4.581961 4.522665 10 C 1.508274 2.145440 2.140863 2.545033 2.767350 11 H 2.214393 2.674161 3.088436 2.768207 2.987378 12 C 2.545033 2.767350 2.778130 1.508274 2.145440 13 H 2.768207 2.987378 2.564622 2.214393 2.674161 14 C 3.711270 3.734959 4.078397 2.523273 3.114414 15 H 4.581961 4.522665 4.787168 3.514348 4.049637 16 H 4.088818 4.093331 4.680858 2.790714 3.355624 6 7 8 9 10 6 H 0.000000 7 C 4.078397 0.000000 8 H 4.680858 1.089628 0.000000 9 H 4.787168 1.087702 1.852026 0.000000 10 C 2.778130 1.332088 2.117868 2.117569 0.000000 11 H 2.564622 2.092606 3.077123 2.434686 1.092790 12 C 2.140863 4.974545 5.138217 5.936416 3.890014 13 H 3.088436 5.094701 5.023184 6.132851 4.213365 14 C 2.656375 6.157021 6.409969 7.066143 4.974545 15 H 3.738616 7.066143 7.214538 8.019854 5.936416 16 H 2.478971 6.409969 6.829427 7.214538 5.138217 11 12 13 14 15 11 H 0.000000 12 C 4.213365 0.000000 13 H 4.770855 1.092790 0.000000 14 C 5.094701 1.332088 2.092606 0.000000 15 H 6.132851 2.117569 2.434686 1.087702 0.000000 16 H 5.023184 2.117868 3.077123 1.089628 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 -0.304349 -0.375186 2 1 0 0.382927 -1.365040 -0.580991 3 1 0 0.708105 0.185038 -1.353494 4 6 0 -0.599663 0.304349 0.375186 5 1 0 -0.382927 1.365040 0.580991 6 1 0 -0.708105 -0.185038 1.353494 7 6 0 3.071861 0.143816 -0.142178 8 1 0 3.173377 0.393656 -1.197906 9 1 0 3.979903 0.179936 0.455527 10 6 0 1.896427 -0.192230 0.386866 11 1 0 1.843220 -0.426132 1.453003 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 -3.979903 -0.179936 -0.455527 16 1 0 -3.173377 -0.393656 1.197906 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3337422 1.2960005 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 210.6892139657 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti2 (5).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) = -234.610336373 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 0.001176126 0.000163252 -0.000888242 2 1 0.000012878 0.000633636 0.000700985 3 1 0.000045182 -0.001134970 0.000086754 4 6 -0.001176126 -0.000163252 0.000888242 5 1 -0.000012878 -0.000633636 -0.000700985 6 1 -0.000045182 0.001134970 -0.000086754 7 6 0.001437450 0.001408948 -0.000584024 8 1 0.000165922 -0.000286868 0.000736748 9 1 -0.000504490 0.000336610 -0.000402187 10 6 -0.002119609 -0.001405378 0.000499151 11 1 0.000183306 -0.000806531 -0.000748671 12 6 0.002119609 0.001405378 -0.000499151 13 1 -0.000183306 0.000806531 0.000748671 14 6 -0.001437450 -0.001408948 0.000584024 15 1 0.000504490 -0.000336610 0.000402187 16 1 -0.000165922 0.000286868 -0.000736748 ------------------------------------------------------------------- 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 0.001436984 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=-1.00562582D-03 EMin= 1.57161479D-03 Quartic linear search produced a step of 0.57964. Iteration 1 RMS(Cart)= 0.10798346 RMS(Int)= 0.01561499 Iteration 2 RMS(Cart)= 0.02074990 RMS(Int)= 0.00016497 Iteration 3 RMS(Cart)= 0.00021614 RMS(Int)= 0.00004247 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004247 ClnCor: largest displacement from symmetrization is 2.45D-08 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08247 -0.00074 0.00609 -0.00498 0.00112 2.08359 R2 2.07728 -0.00058 0.00617 -0.00458 0.00159 2.07887 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 2.08247 -0.00074 0.00609 -0.00498 0.00112 2.08359 R6 2.07728 -0.00058 0.00617 -0.00458 0.00159 2.07887 R7 2.85022 -0.00103 -0.01529 0.00347 -0.01182 2.83840 R8 2.05910 -0.00076 0.00359 -0.00413 -0.00054 2.05856 R9 2.05546 -0.00063 0.00129 -0.00213 -0.00085 2.05461 R10 2.51728 0.00144 -0.00446 0.00541 0.00094 2.51823 R11 2.06507 -0.00057 0.00518 -0.00428 0.00090 2.06598 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 2.05546 -0.00063 0.00129 -0.00213 -0.00085 2.05461 R15 2.05910 -0.00076 0.00359 -0.00413 -0.00054 2.05856 A1 1.85637 -0.00018 -0.01576 0.00704 -0.00871 1.84766 A2 1.89468 0.00022 -0.00159 0.00054 -0.00107 1.89361 A3 1.91241 -0.00008 0.00183 -0.00523 -0.00337 1.90903 A4 1.91185 0.00022 0.00029 0.00392 0.00407 1.91592 A5 1.90895 0.00029 0.00934 -0.00198 0.00729 1.91624 A6 1.97575 -0.00046 0.00469 -0.00360 0.00101 1.97676 A7 1.89468 0.00022 -0.00159 0.00054 -0.00107 1.89361 A8 1.91185 0.00022 0.00029 0.00392 0.00407 1.91592 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 1.91241 -0.00008 0.00183 -0.00523 -0.00337 1.90903 A12 1.90895 0.00029 0.00934 -0.00198 0.00729 1.91624 A13 2.03423 -0.00025 -0.01446 0.00578 -0.00869 2.02554 A14 2.12334 0.00019 0.00909 -0.00372 0.00536 2.12870 A15 2.12561 0.00007 0.00537 -0.00204 0.00332 2.12894 A16 2.18554 0.00031 0.01528 -0.00532 0.00988 2.19542 A17 2.02100 -0.00019 -0.01294 0.00522 -0.00780 2.01320 A18 2.07650 -0.00012 -0.00243 0.00056 -0.00195 2.07456 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 2.12561 0.00007 0.00537 -0.00204 0.00332 2.12894 A23 2.12334 0.00019 0.00909 -0.00372 0.00536 2.12870 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 -1.01412 -0.00025 0.00429 -0.00866 -0.00439 -1.01850 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 1.00613 -0.00022 -0.01534 0.00218 -0.01316 0.99297 D7 1.01412 0.00025 -0.00429 0.00866 0.00439 1.01850 D8 -1.00613 0.00022 0.01534 -0.00218 0.01316 -0.99297 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 1.76557 0.00074 0.09923 0.14421 0.24343 2.00900 D11 -1.35799 0.00052 0.10857 0.11359 0.22213 -1.13586 D12 -0.26301 0.00084 0.11180 0.13983 0.25170 -0.01132 D13 2.89661 0.00062 0.12114 0.10920 0.23040 3.12701 D14 -2.40009 0.00066 0.10164 0.13872 0.24033 -2.15976 D15 0.75953 0.00044 0.11098 0.10809 0.21903 0.97856 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 1.35799 -0.00052 -0.10857 -0.11359 -0.22213 1.13586 D19 -1.76557 -0.00074 -0.09923 -0.14421 -0.24343 -2.00900 D20 -2.89661 -0.00062 -0.12114 -0.10920 -0.23040 -3.12701 D21 0.26301 -0.00084 -0.11180 -0.13983 -0.25170 0.01132 D22 0.02776 -0.00024 0.01019 -0.02585 -0.01565 0.01211 D23 -3.13239 -0.00002 0.00057 0.00571 0.00628 -3.12611 D24 -3.11024 -0.00040 0.01305 -0.03601 -0.02296 -3.13320 D25 0.01280 -0.00017 0.00343 -0.00445 -0.00103 0.01177 D26 3.11024 0.00040 -0.01305 0.03601 0.02296 3.13320 D27 -0.02776 0.00024 -0.01019 0.02585 0.01565 -0.01211 D28 -0.01280 0.00017 -0.00343 0.00445 0.00103 -0.01177 D29 3.13239 0.00002 -0.00057 -0.00571 -0.00628 3.12611 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=-1.339743D-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 0.290716 -1.436284 -0.448812 3 1 0 0.692471 0.000563 -1.377812 4 6 0 -0.574542 0.375382 0.350704 5 1 0 -0.290716 1.436284 0.448812 6 1 0 -0.692471 -0.000563 1.377812 7 6 0 3.025877 0.184476 -0.126264 8 1 0 3.097702 0.547170 -1.150940 9 1 0 3.941303 0.222638 0.459110 10 6 0 1.882452 -0.274963 0.380970 11 1 0 1.864374 -0.612995 1.420508 12 6 0 -1.882452 0.274963 -0.380970 13 1 0 -1.864374 0.612995 -1.420508 14 6 0 -3.025877 -0.184476 0.126264 15 1 0 -3.941303 -0.222638 -0.459110 16 1 0 -3.097702 -0.547170 1.150940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.102586 0.000000 3 H 1.100088 1.757549 0.000000 4 C 1.541432 2.161025 2.175679 0.000000 5 H 2.161025 3.065198 2.522798 1.102586 0.000000 6 H 2.175679 2.522798 3.084077 1.100088 1.757549 7 C 2.524452 3.195624 2.654239 3.636889 3.591312 8 H 2.803180 3.508026 2.476972 3.971124 3.851117 9 H 3.514044 4.111342 3.738785 4.519728 4.402615 10 C 1.502019 2.137950 2.141328 2.541788 2.766880 11 H 2.203933 2.578481 3.095224 2.840719 3.128602 12 C 2.541788 2.766880 2.774747 1.502019 2.137950 13 H 2.840719 3.128602 2.629515 2.203933 2.578481 14 C 3.636889 3.591312 4.015296 2.524452 3.195624 15 H 4.519728 4.402615 4.729238 3.514044 4.111342 16 H 3.971124 3.851117 4.589119 2.803180 3.508026 6 7 8 9 10 6 H 0.000000 7 C 4.015296 0.000000 8 H 4.589119 1.089342 0.000000 9 H 4.729238 1.087255 1.846413 0.000000 10 C 2.774747 1.332588 2.121198 2.119570 0.000000 11 H 2.629515 2.092261 3.078868 2.436432 1.093267 12 C 2.141328 4.915767 5.046671 5.884267 3.880397 13 H 3.095224 5.076737 4.969829 6.114837 4.251177 14 C 2.654239 6.068248 6.297998 6.986997 4.915767 15 H 3.738785 6.986997 7.114691 7.948388 5.884267 16 H 2.476972 6.297998 6.699199 7.114691 5.046671 11 12 13 14 15 11 H 0.000000 12 C 4.251177 0.000000 13 H 4.845409 1.093267 0.000000 14 C 5.076737 1.332588 2.092261 0.000000 15 H 6.114837 2.119570 2.436432 1.087255 0.000000 16 H 4.969829 2.121198 3.078868 1.089342 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 0.290716 -1.436284 -0.448812 3 1 0 0.692471 0.000563 -1.377812 4 6 0 -0.574542 0.375382 0.350704 5 1 0 -0.290716 1.436284 0.448812 6 1 0 -0.692471 -0.000563 1.377812 7 6 0 3.025877 0.184476 -0.126264 8 1 0 3.097702 0.547170 -1.150940 9 1 0 3.941303 0.222638 0.459110 10 6 0 1.882452 -0.274963 0.380970 11 1 0 1.864374 -0.612995 1.420508 12 6 0 -1.882452 0.274963 -0.380970 13 1 0 -1.864374 0.612995 -1.420508 14 6 0 -3.025877 -0.184476 0.126264 15 1 0 -3.941303 -0.222638 -0.459110 16 1 0 -3.097702 -0.547170 1.150940 --------------------------------------------------------------------- Rotational constants (GHZ): 16.9539969 1.3199775 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 211.2465211755 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti2 (5).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 0.000255432 -0.002487092 -0.004687567 2 1 -0.000158374 0.001218070 0.000952352 3 1 0.000077116 0.000217225 0.001133373 4 6 -0.000255432 0.002487092 0.004687567 5 1 0.000158374 -0.001218070 -0.000952352 6 1 -0.000077116 -0.000217225 -0.001133373 7 6 0.001189532 0.001510536 -0.001040627 8 1 -0.000549518 -0.000734410 0.000211983 9 1 -0.000489026 -0.000095596 0.000322327 10 6 -0.000094725 -0.000458407 0.002682635 11 1 0.000421573 -0.000224889 -0.000804447 12 6 0.000094725 0.000458407 -0.002682635 13 1 -0.000421573 0.000224889 0.000804447 14 6 -0.001189532 -0.001510536 0.001040627 15 1 0.000489026 0.000095596 -0.000322327 16 1 0.000549518 0.000734410 -0.000211983 ------------------------------------------------------------------- Cartesian Forces: Max 0.004687567 RMS 0.001388745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001559918 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=-6.14457884D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.23163 -0.23163 Iteration 1 RMS(Cart)= 0.04588222 RMS(Int)= 0.00074528 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 2.09D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08359 -0.00122 0.00026 -0.00370 -0.00344 2.08015 R2 2.07887 -0.00098 0.00037 -0.00301 -0.00264 2.07622 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 2.08359 -0.00122 0.00026 -0.00370 -0.00344 2.08015 R6 2.07887 -0.00098 0.00037 -0.00301 -0.00264 2.07622 R7 2.83840 0.00108 -0.00274 0.00596 0.00322 2.84162 R8 2.05856 -0.00048 -0.00013 -0.00115 -0.00128 2.05728 R9 2.05461 -0.00024 -0.00020 -0.00044 -0.00064 2.05398 R10 2.51823 0.00056 0.00022 0.00072 0.00094 2.51916 R11 2.06598 -0.00070 0.00021 -0.00207 -0.00186 2.06412 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 2.05461 -0.00024 -0.00020 -0.00044 -0.00064 2.05398 R15 2.05856 -0.00048 -0.00013 -0.00115 -0.00128 2.05728 A1 1.84766 0.00037 -0.00202 0.01085 0.00883 1.85649 A2 1.89361 -0.00020 -0.00025 -0.00338 -0.00362 1.88999 A3 1.90903 0.00047 -0.00078 0.00422 0.00342 1.91245 A4 1.91592 0.00011 0.00094 -0.00220 -0.00128 1.91465 A5 1.91624 0.00016 0.00169 -0.00162 0.00004 1.91629 A6 1.97676 -0.00084 0.00023 -0.00665 -0.00643 1.97033 A7 1.89361 -0.00020 -0.00025 -0.00338 -0.00362 1.88999 A8 1.91592 0.00011 0.00094 -0.00220 -0.00128 1.91465 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 1.90903 0.00047 -0.00078 0.00422 0.00342 1.91245 A12 1.91624 0.00016 0.00169 -0.00162 0.00004 1.91629 A13 2.02554 0.00081 -0.00201 0.00683 0.00478 2.03033 A14 2.12870 -0.00053 0.00124 -0.00449 -0.00328 2.12542 A15 2.12894 -0.00028 0.00077 -0.00229 -0.00155 2.12739 A16 2.19542 -0.00119 0.00229 -0.00734 -0.00507 2.19035 A17 2.01320 0.00089 -0.00181 0.00608 0.00426 2.01746 A18 2.07456 0.00030 -0.00045 0.00127 0.00081 2.07536 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 2.12894 -0.00028 0.00077 -0.00229 -0.00155 2.12739 A23 2.12870 -0.00053 0.00124 -0.00449 -0.00328 2.12542 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 -1.01850 -0.00009 -0.00102 -0.00140 -0.00241 -1.02091 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 0.99297 0.00030 -0.00305 0.00847 0.00542 0.99839 D7 1.01850 0.00009 0.00102 0.00140 0.00241 1.02091 D8 -0.99297 -0.00030 0.00305 -0.00847 -0.00542 -0.99839 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.00900 0.00059 0.05639 0.03670 0.09310 2.10210 D11 -1.13586 0.00059 0.05145 0.04130 0.09276 -1.04309 D12 -0.01132 -0.00021 0.05830 0.02216 0.08045 0.06914 D13 3.12701 -0.00022 0.05337 0.02675 0.08012 -3.07606 D14 -2.15976 0.00012 0.05567 0.03095 0.08661 -2.07316 D15 0.97856 0.00011 0.05073 0.03554 0.08627 1.06483 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 1.13586 -0.00059 -0.05145 -0.04130 -0.09276 1.04309 D19 -2.00900 -0.00059 -0.05639 -0.03670 -0.09310 -2.10210 D20 -3.12701 0.00022 -0.05337 -0.02675 -0.08012 3.07606 D21 0.01132 0.00021 -0.05830 -0.02216 -0.08045 -0.06914 D22 0.01211 -0.00043 -0.00362 -0.01528 -0.01890 -0.00679 D23 -3.12611 -0.00042 0.00145 -0.02002 -0.01856 3.13851 D24 -3.13320 -0.00011 -0.00532 0.00065 -0.00467 -3.13787 D25 0.01177 -0.00011 -0.00024 -0.00410 -0.00433 0.00744 D26 3.13320 0.00011 0.00532 -0.00065 0.00467 3.13787 D27 -0.01211 0.00043 0.00362 0.01528 0.01890 0.00679 D28 -0.01177 0.00011 0.00024 0.00410 0.00433 -0.00744 D29 3.12611 0.00042 -0.00145 0.02002 0.01856 -3.13851 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=-1.620121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.563980 -0.401341 -0.342697 2 1 0 0.252079 -1.455437 -0.400047 3 1 0 0.686007 -0.057711 -1.379108 4 6 0 -0.563980 0.401341 0.342697 5 1 0 -0.252079 1.455437 0.400047 6 1 0 -0.686007 0.057711 1.379108 7 6 0 3.003414 0.202600 -0.117442 8 1 0 3.055224 0.590644 -1.133282 9 1 0 3.922805 0.241620 0.460994 10 6 0 1.876645 -0.303171 0.384253 11 1 0 1.878220 -0.682365 1.408604 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 -3.922805 -0.241620 -0.460994 16 1 0 -3.055224 -0.590644 1.133282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100768 0.000000 3 H 1.098691 1.760821 0.000000 4 C 1.544783 2.159917 2.176650 0.000000 5 H 2.159917 3.060638 2.516945 1.100768 0.000000 6 H 2.176650 2.516945 3.082775 1.098691 1.760821 7 C 2.523157 3.224716 2.651403 3.602433 3.526419 8 H 2.795596 3.547069 2.468599 3.913181 3.746627 9 H 3.512979 4.134685 3.735296 4.491185 4.348186 10 C 1.503723 2.140574 2.141801 2.540613 2.761235 11 H 2.207545 2.552096 3.095626 2.876616 3.182068 12 C 2.540613 2.761235 2.772573 1.503723 2.140574 13 H 2.876616 3.182068 2.669053 2.207545 2.552096 14 C 3.602433 3.526419 3.984029 2.523157 3.224716 15 H 4.491185 4.348186 4.702968 3.512979 4.134685 16 H 3.913181 3.746627 4.537943 2.795596 3.547069 6 7 8 9 10 6 H 0.000000 7 C 3.984029 0.000000 8 H 4.537943 1.088666 0.000000 9 H 4.702968 1.086918 1.848305 0.000000 10 C 2.772573 1.333083 2.119166 2.118834 0.000000 11 H 2.669053 2.092377 3.076861 2.435578 1.092284 12 C 2.141801 4.888383 4.996701 5.861046 3.878846 13 H 3.095626 5.072241 4.941972 6.110773 4.276053 14 C 2.651403 6.025060 6.237038 6.948948 4.888383 15 H 3.735296 6.948948 7.059569 7.914366 5.861046 16 H 2.468599 6.237038 6.623468 7.059569 4.996701 11 12 13 14 15 11 H 0.000000 12 C 4.276053 0.000000 13 H 4.889784 1.092284 0.000000 14 C 5.072241 1.333083 2.092377 0.000000 15 H 6.110773 2.118834 2.435578 1.086918 0.000000 16 H 4.941972 2.119166 3.076861 1.088666 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 -0.342697 2 1 0 0.252079 -1.455437 -0.400047 3 1 0 0.686007 -0.057711 -1.379108 4 6 0 -0.563980 0.401341 0.342697 5 1 0 -0.252079 1.455437 0.400047 6 1 0 -0.686007 0.057711 1.379108 7 6 0 3.003414 0.202600 -0.117442 8 1 0 3.055224 0.590644 -1.133282 9 1 0 3.922805 0.241620 0.460994 10 6 0 1.876645 -0.303171 0.384253 11 1 0 1.878220 -0.682365 1.408604 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 -3.922805 -0.241620 -0.460994 16 1 0 -3.055224 -0.590644 1.133282 --------------------------------------------------------------------- Rotational constants (GHZ): 16.3580245 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 211.4638010919 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti2 (5).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 0.000563977 -0.001321500 -0.001764840 2 1 0.000006340 0.000532493 0.000247250 3 1 0.000033329 0.000231335 0.000441181 4 6 -0.000563977 0.001321500 0.001764840 5 1 -0.000006340 -0.000532493 -0.000247250 6 1 -0.000033329 -0.000231335 -0.000441181 7 6 0.000550442 0.000125024 -0.000521247 8 1 -0.000245303 -0.000028147 0.000048208 9 1 -0.000159642 0.000147841 0.000188436 10 6 -0.000054200 -0.000652849 0.000745080 11 1 -0.000007968 0.000277748 -0.000118328 12 6 0.000054200 0.000652849 -0.000745080 13 1 0.000007968 -0.000277748 0.000118328 14 6 -0.000550442 -0.000125024 0.000521247 15 1 0.000159642 -0.000147841 -0.000188436 16 1 0.000245303 0.000028147 -0.000048208 ------------------------------------------------------------------- Cartesian Forces: Max 0.001764840 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 0.001185181 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=-1.30920722D-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 1.29D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08015 -0.00052 -0.00062 -0.00147 -0.00209 2.07806 R2 2.07622 -0.00034 -0.00053 -0.00092 -0.00145 2.07478 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 2.08015 -0.00052 -0.00062 -0.00147 -0.00209 2.07806 R6 2.07622 -0.00034 -0.00053 -0.00092 -0.00145 2.07478 R7 2.84162 0.00023 0.00133 0.00033 0.00166 2.84328 R8 2.05728 -0.00007 -0.00017 -0.00019 -0.00036 2.05692 R9 2.05398 -0.00003 -0.00004 -0.00018 -0.00022 2.05376 R10 2.51916 0.00032 0.00008 0.00073 0.00081 2.51997 R11 2.06412 -0.00021 -0.00036 -0.00055 -0.00090 2.06322 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 2.05398 -0.00003 -0.00004 -0.00018 -0.00022 2.05376 R15 2.05728 -0.00007 -0.00017 -0.00019 -0.00036 2.05692 A1 1.85649 0.00015 0.00200 0.00277 0.00477 1.86127 A2 1.88999 -0.00007 -0.00050 -0.00054 -0.00104 1.88895 A3 1.91245 0.00020 0.00078 0.00152 0.00229 1.91474 A4 1.91465 0.00002 -0.00048 -0.00088 -0.00137 1.91328 A5 1.91629 0.00003 -0.00050 -0.00044 -0.00095 1.91533 A6 1.97033 -0.00031 -0.00109 -0.00212 -0.00322 1.96711 A7 1.88999 -0.00007 -0.00050 -0.00054 -0.00104 1.88895 A8 1.91465 0.00002 -0.00048 -0.00088 -0.00137 1.91328 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 1.91245 0.00020 0.00078 0.00152 0.00229 1.91474 A12 1.91629 0.00003 -0.00050 -0.00044 -0.00095 1.91533 A13 2.03033 0.00027 0.00136 0.00131 0.00265 2.03298 A14 2.12542 -0.00022 -0.00089 -0.00105 -0.00196 2.12346 A15 2.12739 -0.00005 -0.00047 -0.00016 -0.00065 2.12674 A16 2.19035 -0.00052 -0.00149 -0.00215 -0.00366 2.18669 A17 2.01746 0.00031 0.00121 0.00119 0.00237 2.01983 A18 2.07536 0.00021 0.00026 0.00090 0.00113 2.07650 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 2.12739 -0.00005 -0.00047 -0.00016 -0.00065 2.12674 A23 2.12542 -0.00022 -0.00089 -0.00105 -0.00196 2.12346 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 -1.02091 0.00000 -0.00008 0.00017 0.00009 -1.02082 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 0.99839 0.00015 0.00177 0.00269 0.00446 1.00284 D7 1.02091 0.00000 0.00008 -0.00017 -0.00009 1.02082 D8 -0.99839 -0.00015 -0.00177 -0.00269 -0.00446 -1.00284 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.10210 0.00023 -0.00202 0.01197 0.00996 2.11206 D11 -1.04309 0.00003 -0.00060 -0.00556 -0.00616 -1.04925 D12 0.06914 -0.00009 -0.00459 0.00800 0.00340 0.07254 D13 -3.07606 -0.00028 -0.00318 -0.00954 -0.01272 -3.08878 D14 -2.07316 0.00007 -0.00283 0.01094 0.00810 -2.06506 D15 1.06483 -0.00012 -0.00142 -0.00660 -0.00802 1.05681 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 1.04309 -0.00003 0.00060 0.00556 0.00616 1.04925 D19 -2.10210 -0.00023 0.00202 -0.01197 -0.00996 -2.11206 D20 3.07606 0.00028 0.00318 0.00954 0.01272 3.08878 D21 -0.06914 0.00009 0.00459 -0.00800 -0.00340 -0.07254 D22 -0.00679 -0.00005 -0.00192 -0.00549 -0.00741 -0.01420 D23 3.13851 0.00014 -0.00338 0.01257 0.00919 -3.13549 D24 -3.13787 -0.00031 0.00084 -0.01752 -0.01667 3.12864 D25 0.00744 -0.00011 -0.00062 0.00054 -0.00008 0.00736 D26 3.13787 0.00031 -0.00084 0.01752 0.01667 -3.12864 D27 0.00679 0.00005 0.00192 0.00549 0.00741 0.01420 D28 -0.00744 0.00011 0.00062 -0.00054 0.00008 -0.00736 D29 -3.13851 -0.00014 0.00338 -0.01257 -0.00919 3.13549 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=-2.477210D-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 0.244240 -1.455557 -0.402320 3 1 0 0.686108 -0.056343 -1.378652 4 6 0 -0.562279 0.404464 0.344768 5 1 0 -0.244240 1.455557 0.402320 6 1 0 -0.686108 0.056343 1.378652 7 6 0 3.000110 0.200430 -0.118244 8 1 0 3.047840 0.588444 -1.134092 9 1 0 3.916775 0.250988 0.463397 10 6 0 1.875448 -0.310886 0.383695 11 1 0 1.875486 -0.682553 1.410294 12 6 0 -1.875448 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 -3.916775 -0.250988 -0.463397 16 1 0 -3.047840 -0.588444 1.134092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099662 0.000000 3 H 1.097925 1.762462 0.000000 4 C 1.547403 2.160623 2.177381 0.000000 5 H 2.160623 3.059516 2.514607 1.099662 0.000000 6 H 2.177381 2.514607 3.081947 1.097925 1.762462 7 C 2.521950 3.227664 2.647483 3.598142 3.517404 8 H 2.790504 3.545928 2.460354 3.905616 3.735001 9 H 3.512177 4.141168 3.731596 4.483252 4.332292 10 C 1.504602 2.142179 2.141305 2.540817 2.759300 11 H 2.209544 2.558138 3.095962 2.873961 3.175022 12 C 2.540817 2.759300 2.772429 1.504602 2.142179 13 H 2.873961 3.175022 2.666221 2.209544 2.558138 14 C 3.598142 3.517404 3.981163 2.521950 3.227664 15 H 4.483252 4.332292 4.697032 3.512177 4.141168 16 H 3.905616 3.735001 4.532040 2.790504 3.545928 6 7 8 9 10 6 H 0.000000 7 C 3.981163 0.000000 8 H 4.532040 1.088477 0.000000 9 H 4.697032 1.086801 1.849566 0.000000 10 C 2.772429 1.333511 2.118249 2.118743 0.000000 11 H 2.666221 2.093052 3.076321 2.436180 1.091807 12 C 2.141305 4.884028 4.987875 5.854143 3.878750 13 H 3.095962 5.066880 4.931966 6.103053 4.274906 14 C 2.647483 6.018244 6.226425 6.940188 4.884028 15 H 3.731596 6.940188 7.047010 7.904140 5.854143 16 H 2.460354 6.226425 6.609618 7.047010 4.987875 11 12 13 14 15 11 H 0.000000 12 C 4.274906 0.000000 13 H 4.887640 1.091807 0.000000 14 C 5.066880 1.333511 2.093052 0.000000 15 H 6.103053 2.118743 2.436180 1.086801 0.000000 16 H 4.931966 2.118249 3.076321 1.088477 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 0.244240 -1.455557 -0.402320 3 1 0 0.686108 -0.056343 -1.378652 4 6 0 -0.562279 0.404464 0.344768 5 1 0 -0.244240 1.455557 0.402320 6 1 0 -0.686108 0.056343 1.378652 7 6 0 3.000110 0.200430 -0.118244 8 1 0 3.047840 0.588444 -1.134092 9 1 0 3.916775 0.250988 0.463397 10 6 0 1.875448 -0.310886 0.383695 11 1 0 1.875486 -0.682553 1.410294 12 6 0 -1.875448 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 -3.916775 -0.250988 -0.463397 16 1 0 -3.047840 -0.588444 1.134092 --------------------------------------------------------------------- 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 211.4908944632 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti2 (5).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 -0.000434207 -0.000161631 2 1 -0.000130014 -0.000015207 -0.000038275 3 1 0.000019987 0.000020280 -0.000019344 4 6 -0.000413280 0.000434207 0.000161631 5 1 0.000130014 0.000015207 0.000038275 6 1 -0.000019987 -0.000020280 0.000019344 7 6 -0.000081124 0.000101034 0.000092642 8 1 0.000025984 -0.000072687 -0.000048617 9 1 0.000078376 -0.000114425 -0.000049469 10 6 -0.000254899 0.000555601 0.000023115 11 1 0.000011644 -0.000176071 -0.000025465 12 6 0.000254899 -0.000555601 -0.000023115 13 1 -0.000011644 0.000176071 0.000025465 14 6 0.000081124 -0.000101034 -0.000092642 15 1 -0.000078376 0.000114425 0.000049469 16 1 -0.000025984 0.000072687 0.000048617 ------------------------------------------------------------------- Cartesian Forces: Max 0.000555601 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=-1.85660851D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.72656 0.38338 -0.16481 0.05487 Iteration 1 RMS(Cart)= 0.00266697 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 7.53D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07806 0.00005 0.00013 -0.00008 0.00005 2.07811 R2 2.07478 0.00003 0.00002 0.00000 0.00002 2.07479 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 2.07806 0.00005 0.00013 -0.00008 0.00005 2.07811 R6 2.07478 0.00003 0.00002 0.00000 0.00002 2.07479 R7 2.84328 -0.00018 0.00055 -0.00093 -0.00038 2.84291 R8 2.05692 0.00002 -0.00001 0.00005 0.00004 2.05696 R9 2.05376 0.00003 0.00004 0.00005 0.00008 2.05384 R10 2.51997 -0.00001 -0.00017 0.00022 0.00005 2.52002 R11 2.06322 0.00004 -0.00001 0.00005 0.00004 2.06326 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 2.05376 0.00003 0.00004 0.00005 0.00008 2.05384 R15 2.05692 0.00002 -0.00001 0.00005 0.00004 2.05696 A1 1.86127 -0.00003 0.00014 0.00009 0.00023 1.86149 A2 1.88895 -0.00003 -0.00006 -0.00013 -0.00019 1.88876 A3 1.91474 0.00016 -0.00006 0.00109 0.00102 1.91576 A4 1.91328 0.00007 0.00001 -0.00002 -0.00001 1.91327 A5 1.91533 0.00003 -0.00014 -0.00016 -0.00030 1.91504 A6 1.96711 -0.00020 0.00012 -0.00081 -0.00070 1.96641 A7 1.88895 -0.00003 -0.00006 -0.00013 -0.00019 1.88876 A8 1.91328 0.00007 0.00001 -0.00002 -0.00001 1.91327 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 1.91474 0.00016 -0.00006 0.00109 0.00102 1.91576 A12 1.91533 0.00003 -0.00014 -0.00016 -0.00030 1.91504 A13 2.03298 -0.00002 0.00028 -0.00026 0.00001 2.03300 A14 2.12346 -0.00002 -0.00012 -0.00005 -0.00017 2.12329 A15 2.12674 0.00004 -0.00017 0.00032 0.00015 2.12689 A16 2.18669 0.00003 -0.00010 0.00006 -0.00003 2.18666 A17 2.01983 -0.00005 0.00025 -0.00035 -0.00009 2.01974 A18 2.07650 0.00002 -0.00011 0.00031 0.00021 2.07671 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 2.12674 0.00004 -0.00017 0.00032 0.00015 2.12689 A23 2.12346 -0.00002 -0.00012 -0.00005 -0.00017 2.12329 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 -1.02082 0.00006 -0.00005 0.00076 0.00071 -1.02012 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 1.00284 0.00005 0.00010 0.00077 0.00087 1.00371 D7 1.02082 -0.00006 0.00005 -0.00076 -0.00071 1.02012 D8 -1.00284 -0.00005 -0.00010 -0.00077 -0.00087 -1.00371 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.11206 -0.00003 -0.00584 -0.00030 -0.00615 2.10591 D11 -1.04925 0.00012 -0.00030 0.00068 0.00037 -1.04888 D12 0.07254 -0.00011 -0.00589 -0.00095 -0.00685 0.06569 D13 -3.08878 0.00004 -0.00035 0.00003 -0.00033 -3.08910 D14 -2.06506 -0.00008 -0.00588 -0.00025 -0.00614 -2.07119 D15 1.05681 0.00006 -0.00034 0.00073 0.00038 1.05720 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 1.04925 -0.00012 0.00030 -0.00068 -0.00037 1.04888 D19 -2.11206 0.00003 0.00584 0.00030 0.00615 -2.10591 D20 3.08878 -0.00004 0.00035 -0.00003 0.00033 3.08910 D21 -0.07254 0.00011 0.00589 0.00095 0.00685 -0.06569 D22 -0.01420 0.00000 0.00081 0.00124 0.00204 -0.01216 D23 -3.13549 -0.00015 -0.00490 0.00023 -0.00467 -3.14015 D24 3.12864 0.00020 0.00531 0.00056 0.00587 3.13451 D25 0.00736 0.00005 -0.00040 -0.00044 -0.00084 0.00652 D26 -3.12864 -0.00020 -0.00531 -0.00056 -0.00587 -3.13451 D27 0.01420 0.00000 -0.00081 -0.00124 -0.00204 0.01216 D28 -0.00736 -0.00005 0.00040 0.00044 0.00084 -0.00652 D29 3.13549 0.00015 0.00490 -0.00023 0.00467 3.14015 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=-4.283262D-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 0.246731 -1.454695 -0.404296 3 1 0 0.687481 -0.053280 -1.378294 4 6 0 -0.563320 0.403232 0.345058 5 1 0 -0.246731 1.454695 0.404296 6 1 0 -0.687481 0.053280 1.378294 7 6 0 3.001145 0.200841 -0.118242 8 1 0 3.049800 0.585851 -1.135213 9 1 0 3.918624 0.248530 0.462439 10 6 0 1.875432 -0.307338 0.384593 11 1 0 1.875343 -0.680186 1.410788 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 -3.918624 -0.248530 -0.462439 16 1 0 -3.049800 -0.585851 1.135213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099688 0.000000 3 H 1.097934 1.762639 0.000000 4 C 1.547889 2.160928 2.177808 0.000000 5 H 2.160928 3.059719 2.514830 1.099688 0.000000 6 H 2.177808 2.514830 3.082312 1.097934 1.762639 7 C 2.521773 3.226364 2.646762 3.600142 3.520497 8 H 2.790199 3.543341 2.459294 3.908860 3.740601 9 H 3.512108 4.139444 3.730907 4.486149 4.336865 10 C 1.504401 2.142765 2.140921 2.540469 2.758392 11 H 2.209322 2.558666 3.095643 2.873439 3.173947 12 C 2.540469 2.758392 2.772365 1.504401 2.142765 13 H 2.873439 3.173947 2.665913 2.209322 2.558666 14 C 3.600142 3.520497 3.983385 2.521773 3.226364 15 H 4.486149 4.336865 4.700331 3.512108 4.139444 16 H 3.908860 3.740601 4.535263 2.790199 3.543341 6 7 8 9 10 6 H 0.000000 7 C 3.983385 0.000000 8 H 4.535263 1.088499 0.000000 9 H 4.700331 1.086844 1.849630 0.000000 10 C 2.772365 1.333537 2.118192 2.118887 0.000000 11 H 2.665913 2.093221 3.076414 2.436571 1.091830 12 C 2.140921 4.885006 4.989880 5.855937 3.877944 13 H 3.095643 5.067601 4.933748 6.104535 4.273980 14 C 2.646762 6.020363 6.229283 6.942882 4.885006 15 H 3.730907 6.942882 7.050372 7.907270 5.855937 16 H 2.459294 6.229283 6.613080 7.050372 4.989880 11 12 13 14 15 11 H 0.000000 12 C 4.273980 0.000000 13 H 4.886670 1.091830 0.000000 14 C 5.067601 1.333537 2.093221 0.000000 15 H 6.104535 2.118887 2.436571 1.086844 0.000000 16 H 4.933748 2.118192 3.076414 1.088499 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 0.246731 -1.454695 -0.404296 3 1 0 0.687481 -0.053280 -1.378294 4 6 0 -0.563320 0.403232 0.345058 5 1 0 -0.246731 1.454695 0.404296 6 1 0 -0.687481 0.053280 1.378294 7 6 0 3.001145 0.200841 -0.118242 8 1 0 3.049800 0.585851 -1.135213 9 1 0 3.918624 0.248530 0.462439 10 6 0 1.875432 -0.307338 0.384593 11 1 0 1.875343 -0.680186 1.410788 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 -3.918624 -0.248530 -0.462439 16 1 0 -3.049800 -0.585851 1.135213 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2852083 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 211.4792973127 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti2 (5).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 -0.000024507 0.000026813 2 1 -0.000033741 -0.000005722 0.000006482 3 1 -0.000026407 0.000002085 -0.000022830 4 6 -0.000199676 0.000024507 -0.000026813 5 1 0.000033741 0.000005722 -0.000006482 6 1 0.000026407 -0.000002085 0.000022830 7 6 -0.000049274 -0.000028930 0.000060996 8 1 0.000010518 0.000006256 -0.000003767 9 1 0.000011480 0.000004385 -0.000015291 10 6 -0.000023144 0.000035139 -0.000099689 11 1 -0.000005118 -0.000011241 0.000020883 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 -0.000011480 -0.000004385 0.000015291 16 1 -0.000010518 -0.000006256 0.000003767 ------------------------------------------------------------------- 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 0.000084856 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=-7.90319579D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11465 -0.09130 -0.03568 0.02654 -0.01421 Iteration 1 RMS(Cart)= 0.00101167 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000083 ClnCor: largest displacement from symmetrization is 7.57D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07811 0.00001 0.00002 0.00002 0.00004 2.07814 R2 2.07479 0.00002 0.00002 0.00004 0.00006 2.07485 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 2.07811 0.00001 0.00002 0.00002 0.00004 2.07814 R6 2.07479 0.00002 0.00002 0.00004 0.00006 2.07485 R7 2.84291 -0.00007 -0.00021 -0.00011 -0.00032 2.84258 R8 2.05696 0.00001 0.00000 0.00001 0.00002 2.05698 R9 2.05384 0.00000 0.00000 0.00001 0.00001 2.05384 R10 2.52002 -0.00005 0.00003 -0.00012 -0.00010 2.51992 R11 2.06326 0.00002 0.00002 0.00005 0.00007 2.06333 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 2.05384 0.00000 0.00000 0.00001 0.00001 2.05384 R15 2.05696 0.00001 0.00000 0.00001 0.00002 2.05698 A1 1.86149 0.00000 -0.00010 0.00010 0.00001 1.86150 A2 1.88876 -0.00002 -0.00002 -0.00038 -0.00040 1.88836 A3 1.91576 0.00001 0.00008 0.00008 0.00016 1.91593 A4 1.91327 -0.00001 0.00004 -0.00016 -0.00012 1.91315 A5 1.91504 0.00002 0.00005 0.00032 0.00037 1.91541 A6 1.96641 0.00000 -0.00006 0.00003 -0.00003 1.96638 A7 1.88876 -0.00002 -0.00002 -0.00038 -0.00040 1.88836 A8 1.91327 -0.00001 0.00004 -0.00016 -0.00012 1.91315 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 1.91576 0.00001 0.00008 0.00008 0.00016 1.91593 A12 1.91504 0.00002 0.00005 0.00032 0.00037 1.91541 A13 2.03300 -0.00002 -0.00012 -0.00005 -0.00017 2.03283 A14 2.12329 0.00000 0.00005 -0.00003 0.00002 2.12331 A15 2.12689 0.00002 0.00007 0.00008 0.00015 2.12703 A16 2.18666 0.00004 0.00011 0.00011 0.00022 2.18688 A17 2.01974 -0.00002 -0.00012 -0.00004 -0.00016 2.01958 A18 2.07671 -0.00001 0.00001 -0.00007 -0.00006 2.07665 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 2.12689 0.00002 0.00007 0.00008 0.00015 2.12703 A23 2.12329 0.00000 0.00005 -0.00003 0.00002 2.12331 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 -1.02012 0.00000 0.00005 -0.00014 -0.00009 -1.02021 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 1.00371 -0.00002 -0.00005 -0.00032 -0.00037 1.00334 D7 1.02012 0.00000 -0.00005 0.00014 0.00009 1.02021 D8 -1.00371 0.00002 0.00005 0.00032 0.00037 -1.00334 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.10591 0.00002 0.00184 0.00031 0.00215 2.10806 D11 -1.04888 0.00002 0.00191 0.00016 0.00207 -1.04681 D12 0.06569 -0.00001 0.00188 -0.00005 0.00183 0.06752 D13 -3.08910 -0.00001 0.00195 -0.00020 0.00175 -3.08735 D14 -2.07119 0.00000 0.00183 -0.00010 0.00173 -2.06946 D15 1.05720 0.00000 0.00191 -0.00025 0.00166 1.05885 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 1.04888 -0.00002 -0.00191 -0.00016 -0.00207 1.04681 D19 -2.10591 -0.00002 -0.00184 -0.00031 -0.00215 -2.10806 D20 3.08910 0.00001 -0.00195 0.00020 -0.00175 3.08735 D21 -0.06569 0.00001 -0.00188 0.00005 -0.00183 -0.06752 D22 -0.01216 0.00000 0.00007 -0.00022 -0.00015 -0.01231 D23 -3.14015 0.00000 0.00000 -0.00007 -0.00007 -3.14022 D24 3.13451 0.00000 0.00001 0.00000 0.00001 3.13452 D25 0.00652 0.00000 -0.00006 0.00015 0.00009 0.00661 D26 -3.13451 0.00000 -0.00001 0.00000 -0.00001 -3.13452 D27 0.01216 0.00000 -0.00007 0.00022 0.00015 0.01231 D28 -0.00652 0.00000 0.00006 -0.00015 -0.00009 -0.00661 D29 3.14015 0.00000 0.00000 0.00007 0.00007 3.14022 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002691 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-1.195309D-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 0.245840 -1.455056 -0.403110 3 1 0 0.686976 -0.054704 -1.378544 4 6 0 -0.563190 0.403743 0.344921 5 1 0 -0.245840 1.455056 0.403110 6 1 0 -0.686976 0.054704 1.378544 7 6 0 3.000732 0.201203 -0.118011 8 1 0 3.049246 0.587013 -1.134697 9 1 0 3.918298 0.248799 0.462545 10 6 0 1.875285 -0.307843 0.384408 11 1 0 1.875429 -0.681523 1.410342 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 -3.918298 -0.248799 -0.462545 16 1 0 -3.049246 -0.587013 1.134697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099707 0.000000 3 H 1.097965 1.762684 0.000000 4 C 1.548111 2.160836 2.177940 0.000000 5 H 2.160836 3.059491 2.514719 1.099707 0.000000 6 H 2.177940 2.514719 3.082410 1.097965 1.762684 7 C 2.521718 3.227058 2.647244 3.599565 3.519083 8 H 2.790307 3.544622 2.459996 3.908011 3.738441 9 H 3.512059 4.139978 3.731376 4.485708 4.335739 10 C 1.504231 2.142748 2.141065 2.540486 2.758139 11 H 2.209091 2.557835 3.095676 2.873984 3.174786 12 C 2.540486 2.758139 2.772170 1.504231 2.142748 13 H 2.873984 3.174786 2.666263 2.209091 2.557835 14 C 3.599565 3.519083 3.982503 2.521718 3.227058 15 H 4.485708 4.335739 4.699497 3.512059 4.139978 16 H 3.908011 3.738441 4.534213 2.790307 3.544622 6 7 8 9 10 6 H 0.000000 7 C 3.982503 0.000000 8 H 4.534213 1.088509 0.000000 9 H 4.699497 1.086847 1.849546 0.000000 10 C 2.772170 1.333486 2.118167 2.118928 0.000000 11 H 2.666263 2.093174 3.076403 2.436623 1.091869 12 C 2.141065 4.884453 4.989175 5.855460 3.877746 13 H 3.095676 5.067324 4.933288 6.104279 4.274087 14 C 2.647244 6.019569 6.228386 6.942203 4.884453 15 H 3.731376 6.942203 7.049612 7.906682 5.855460 16 H 2.459996 6.228386 6.612116 7.049612 4.989175 11 12 13 14 15 11 H 0.000000 12 C 4.274087 0.000000 13 H 4.887032 1.091869 0.000000 14 C 5.067324 1.333486 2.093174 0.000000 15 H 6.104279 2.118928 2.436623 1.086847 0.000000 16 H 4.933288 2.118167 3.076403 1.088509 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 0.245840 -1.455056 -0.403110 3 1 0 0.686976 -0.054704 -1.378544 4 6 0 -0.563190 0.403743 0.344921 5 1 0 -0.245840 1.455056 0.403110 6 1 0 -0.686976 0.054704 1.378544 7 6 0 3.000732 0.201203 -0.118011 8 1 0 3.049246 0.587013 -1.134697 9 1 0 3.918298 0.248799 0.462545 10 6 0 1.875285 -0.307843 0.384408 11 1 0 1.875429 -0.681523 1.410342 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 -3.918298 -0.248799 -0.462545 16 1 0 -3.049246 -0.587013 1.134697 --------------------------------------------------------------------- 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 211.4857700299 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Reaction_anti2 (5).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 -0.000025809 -0.000002689 2 1 0.000000663 -0.000000905 -0.000004732 3 1 -0.000009885 0.000003857 0.000003528 4 6 -0.000030702 0.000025809 0.000002689 5 1 -0.000000663 0.000000905 0.000004732 6 1 0.000009885 -0.000003857 -0.000003528 7 6 0.000010001 -0.000004506 0.000002800 8 1 0.000002132 0.000003191 -0.000002897 9 1 -0.000000230 0.000003385 -0.000001575 10 6 -0.000010709 -0.000004571 -0.000002003 11 1 -0.000000183 0.000003053 0.000003168 12 6 0.000010709 0.000004571 0.000002003 13 1 0.000000183 -0.000003053 -0.000003168 14 6 -0.000010001 0.000004506 -0.000002800 15 1 0.000000230 -0.000003385 0.000001575 16 1 -0.000002132 -0.000003191 0.000002897 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030702 RMS 0.000009329 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 0.000005204 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=-4.64183383D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07249 -0.04783 -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 1.69D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07814 0.00000 0.00000 0.00000 0.00001 2.07815 R2 2.07485 0.00000 0.00000 -0.00001 -0.00001 2.07485 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 2.07814 0.00000 0.00000 0.00000 0.00001 2.07815 R6 2.07485 0.00000 0.00000 -0.00001 -0.00001 2.07485 R7 2.84258 0.00000 -0.00003 0.00002 -0.00001 2.84257 R8 2.05698 0.00000 0.00001 0.00001 0.00001 2.05700 R9 2.05384 0.00000 0.00000 -0.00001 0.00000 2.05384 R10 2.51992 0.00001 0.00000 0.00002 0.00002 2.51994 R11 2.06333 0.00000 0.00001 0.00000 0.00001 2.06334 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 2.05384 0.00000 0.00000 -0.00001 0.00000 2.05384 R15 2.05698 0.00000 0.00001 0.00001 0.00001 2.05700 A1 1.86150 0.00000 0.00001 -0.00002 -0.00002 1.86149 A2 1.88836 0.00000 -0.00002 0.00004 0.00002 1.88838 A3 1.91593 0.00000 0.00004 0.00000 0.00005 1.91597 A4 1.91315 -0.00001 -0.00002 -0.00009 -0.00011 1.91304 A5 1.91541 0.00001 0.00001 0.00005 0.00006 1.91547 A6 1.96638 0.00000 -0.00002 0.00002 0.00000 1.96638 A7 1.88836 0.00000 -0.00002 0.00004 0.00002 1.88838 A8 1.91315 -0.00001 -0.00002 -0.00009 -0.00011 1.91304 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 1.91593 0.00000 0.00004 0.00000 0.00005 1.91597 A12 1.91541 0.00001 0.00001 0.00005 0.00006 1.91547 A13 2.03283 0.00000 -0.00001 -0.00002 -0.00003 2.03280 A14 2.12331 0.00000 0.00000 0.00001 0.00001 2.12332 A15 2.12703 0.00000 0.00002 0.00000 0.00002 2.12705 A16 2.18688 0.00001 0.00000 0.00003 0.00003 2.18692 A17 2.01958 0.00000 -0.00001 0.00000 -0.00001 2.01957 A18 2.07665 0.00000 0.00001 -0.00003 -0.00002 2.07663 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 2.12703 0.00000 0.00002 0.00000 0.00002 2.12705 A23 2.12331 0.00000 0.00000 0.00001 0.00001 2.12332 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 -1.02021 0.00000 0.00003 0.00004 0.00007 -1.02014 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 1.00334 0.00000 0.00001 -0.00001 0.00000 1.00334 D7 1.02021 0.00000 -0.00003 -0.00004 -0.00007 1.02014 D8 -1.00334 0.00000 -0.00001 0.00001 0.00000 -1.00334 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 2.10806 0.00000 -0.00048 -0.00004 -0.00052 2.10755 D11 -1.04681 0.00000 -0.00051 -0.00002 -0.00053 -1.04734 D12 0.06752 0.00000 -0.00051 -0.00005 -0.00056 0.06696 D13 -3.08735 -0.00001 -0.00055 -0.00003 -0.00058 -3.08793 D14 -2.06946 0.00000 -0.00049 0.00002 -0.00046 -2.06992 D15 1.05885 0.00000 -0.00052 0.00004 -0.00048 1.05837 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 1.04681 0.00000 0.00051 0.00002 0.00053 1.04734 D19 -2.10806 0.00000 0.00048 0.00004 0.00052 -2.10755 D20 3.08735 0.00001 0.00055 0.00003 0.00058 3.08793 D21 -0.06752 0.00000 0.00051 0.00005 0.00056 -0.06696 D22 -0.01231 0.00000 0.00007 -0.00005 0.00003 -0.01228 D23 -3.14022 0.00000 0.00011 -0.00006 0.00004 -3.14018 D24 3.13452 0.00000 -0.00002 -0.00002 -0.00004 3.13448 D25 0.00661 0.00000 0.00001 -0.00004 -0.00003 0.00658 D26 -3.13452 0.00000 0.00002 0.00002 0.00004 -3.13448 D27 0.01231 0.00000 -0.00007 0.00005 -0.00003 0.01228 D28 -0.00661 0.00000 -0.00001 0.00004 0.00003 -0.00658 D29 3.14022 0.00000 -0.00011 0.00006 -0.00004 3.14018 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=-9.246058D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0997 -DE/DX = 0.0 ! ! R2 R(1,3) 1.098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5481 -DE/DX = 0.0 ! ! R4 R(1,10) 1.5042 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0997 -DE/DX = 0.0 ! ! R6 R(4,6) 1.098 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5042 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0885 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0868 -DE/DX = 0.0 ! ! R10 R(7,10) 1.3335 -DE/DX = 0.0 ! ! R11 R(10,11) 1.0919 -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) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6562 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.1952 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.7745 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.6155 -DE/DX = 0.0 ! ! A5 A(3,1,10) 109.7448 -DE/DX = 0.0 ! ! A6 A(4,1,10) 112.6651 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.1952 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.6155 -DE/DX = 0.0 ! ! A9 A(1,4,12) 112.6651 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.6562 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.7745 -DE/DX = 0.0 ! ! A12 A(6,4,12) 109.7448 -DE/DX = 0.0 ! ! A13 A(8,7,9) 116.4727 -DE/DX = 0.0 ! ! A14 A(8,7,10) 121.6568 -DE/DX = 0.0 ! ! A15 A(9,7,10) 121.8699 -DE/DX = 0.0 ! ! A16 A(1,10,7) 125.2991 -DE/DX = 0.0 ! ! A17 A(1,10,11) 115.7134 -DE/DX = 0.0 ! ! A18 A(7,10,11) 118.9833 -DE/DX = 0.0 ! ! A19 A(4,12,13) 115.7134 -DE/DX = 0.0 ! ! A20 A(4,12,14) 125.2991 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.9833 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8699 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.6568 -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(2,1,4,12) -58.4536 -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(3,1,4,12) 57.4874 -DE/DX = 0.0 ! ! D7 D(10,1,4,5) 58.4536 -DE/DX = 0.0 ! ! D8 D(10,1,4,6) -57.4874 -DE/DX = 0.0 ! ! D9 D(10,1,4,12) 180.0 -DE/DX = 0.0 ! ! D10 D(2,1,10,7) 120.7832 -DE/DX = 0.0 ! ! D11 D(2,1,10,11) -59.9777 -DE/DX = 0.0 ! ! D12 D(3,1,10,7) 3.8687 -DE/DX = 0.0 ! ! D13 D(3,1,10,11) -176.8922 -DE/DX = 0.0 ! ! D14 D(4,1,10,7) -118.5713 -DE/DX = 0.0 ! ! D15 D(4,1,10,11) 60.6678 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) -60.6678 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) 118.5713 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 59.9777 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -120.7832 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 176.8922 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -3.8687 -DE/DX = 0.0 ! ! D22 D(8,7,10,1) -0.705 -DE/DX = 0.0 ! ! D23 D(8,7,10,11) -179.9214 -DE/DX = 0.0 ! ! D24 D(9,7,10,1) 179.595 -DE/DX = 0.0 ! ! D25 D(9,7,10,11) 0.3787 -DE/DX = 0.0 ! ! D26 D(4,12,14,15) -179.595 -DE/DX = 0.0 ! ! D27 D(4,12,14,16) 0.705 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.3787 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.9214 -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 0.245840 -1.455056 -0.403110 3 1 0 0.686976 -0.054704 -1.378544 4 6 0 -0.563190 0.403743 0.344921 5 1 0 -0.245840 1.455056 0.403110 6 1 0 -0.686976 0.054704 1.378544 7 6 0 3.000732 0.201203 -0.118011 8 1 0 3.049246 0.587013 -1.134697 9 1 0 3.918298 0.248799 0.462545 10 6 0 1.875285 -0.307843 0.384408 11 1 0 1.875429 -0.681523 1.410342 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 -3.918298 -0.248799 -0.462545 16 1 0 -3.049246 -0.587013 1.134697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099707 0.000000 3 H 1.097965 1.762684 0.000000 4 C 1.548111 2.160836 2.177940 0.000000 5 H 2.160836 3.059491 2.514719 1.099707 0.000000 6 H 2.177940 2.514719 3.082410 1.097965 1.762684 7 C 2.521718 3.227058 2.647244 3.599565 3.519083 8 H 2.790307 3.544622 2.459996 3.908011 3.738441 9 H 3.512059 4.139978 3.731376 4.485708 4.335739 10 C 1.504231 2.142748 2.141065 2.540486 2.758139 11 H 2.209091 2.557835 3.095676 2.873984 3.174786 12 C 2.540486 2.758139 2.772170 1.504231 2.142748 13 H 2.873984 3.174786 2.666263 2.209091 2.557835 14 C 3.599565 3.519083 3.982503 2.521718 3.227058 15 H 4.485708 4.335739 4.699497 3.512059 4.139978 16 H 3.908011 3.738441 4.534213 2.790307 3.544622 6 7 8 9 10 6 H 0.000000 7 C 3.982503 0.000000 8 H 4.534213 1.088509 0.000000 9 H 4.699497 1.086847 1.849546 0.000000 10 C 2.772170 1.333486 2.118167 2.118928 0.000000 11 H 2.666263 2.093174 3.076403 2.436623 1.091869 12 C 2.141065 4.884453 4.989175 5.855460 3.877746 13 H 3.095676 5.067324 4.933288 6.104279 4.274087 14 C 2.647244 6.019569 6.228386 6.942203 4.884453 15 H 3.731376 6.942203 7.049612 7.906682 5.855460 16 H 2.459996 6.228386 6.612116 7.049612 4.989175 11 12 13 14 15 11 H 0.000000 12 C 4.274087 0.000000 13 H 4.887032 1.091869 0.000000 14 C 5.067324 1.333486 2.093174 0.000000 15 H 6.104279 2.118928 2.436623 1.086847 0.000000 16 H 4.933288 2.118167 3.076403 1.088509 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 0.245840 -1.455056 -0.403110 3 1 0 0.686976 -0.054704 -1.378544 4 6 0 -0.563190 0.403743 0.344921 5 1 0 -0.245840 1.455056 0.403110 6 1 0 -0.686976 0.054704 1.378544 7 6 0 3.000732 0.201203 -0.118011 8 1 0 3.049246 0.587013 -1.134697 9 1 0 3.918298 0.248799 0.462545 10 6 0 1.875285 -0.307843 0.384408 11 1 0 1.875429 -0.681523 1.410342 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 -3.918298 -0.248799 -0.462545 16 1 0 -3.049246 -0.587013 1.134697 --------------------------------------------------------------------- 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 0.363118 0.367803 0.351918 -0.043990 -0.038441 2 H 0.363118 0.596236 -0.035496 -0.043990 0.006298 -0.004589 3 H 0.367803 -0.035496 0.597673 -0.038441 -0.004589 0.005349 4 C 0.351918 -0.043990 -0.038441 5.054568 0.363118 0.367803 5 H -0.043990 0.006298 -0.004589 0.363118 0.596236 -0.035496 6 H -0.038441 -0.004589 0.005349 0.367803 -0.035496 0.597673 7 C -0.032350 0.000819 -0.006769 -0.001595 0.001651 0.000082 8 H -0.012405 0.000154 0.007086 0.000191 0.000066 0.000020 9 H 0.004903 -0.000207 0.000054 -0.000103 -0.000051 0.000005 10 C 0.388337 -0.032388 -0.037934 -0.041044 0.000498 -0.002063 11 H -0.056902 -0.001960 0.005400 -0.002106 -0.000168 0.004041 12 C -0.041044 0.000498 -0.002063 0.388337 -0.032388 -0.037934 13 H -0.002106 -0.000168 0.004041 -0.056902 -0.001960 0.005400 14 C -0.001595 0.001651 0.000082 -0.032350 0.000819 -0.006769 15 H -0.000103 -0.000051 0.000005 0.004903 -0.000207 0.000054 16 H 0.000191 0.000066 0.000020 -0.012405 0.000154 0.007086 7 8 9 10 11 12 1 C -0.032350 -0.012405 0.004903 0.388337 -0.056902 -0.041044 2 H 0.000819 0.000154 -0.000207 -0.032388 -0.001960 0.000498 3 H -0.006769 0.007086 0.000054 -0.037934 0.005400 -0.002063 4 C -0.001595 0.000191 -0.000103 -0.041044 -0.002106 0.388337 5 H 0.001651 0.000066 -0.000051 0.000498 -0.000168 -0.032388 6 H 0.000082 0.000020 0.000005 -0.002063 0.004041 -0.037934 7 C 5.007044 0.368718 0.365376 0.685013 -0.047490 -0.000045 8 H 0.368718 0.574900 -0.043781 -0.035268 0.006120 -0.000008 9 H 0.365376 -0.043781 0.568445 -0.024692 -0.008204 0.000002 10 C 0.685013 -0.035268 -0.024692 4.770354 0.367100 0.003961 11 H -0.047490 0.006120 -0.008204 0.367100 0.610167 0.000030 12 C -0.000045 -0.000008 0.000002 0.003961 0.000030 4.770354 13 H 0.000000 0.000000 0.000000 0.000030 0.000006 0.367100 14 C -0.000001 0.000000 0.000000 -0.000045 0.000000 0.685013 15 H 0.000000 0.000000 0.000000 0.000002 0.000000 -0.024692 16 H 0.000000 0.000000 0.000000 -0.000008 0.000000 -0.035268 13 14 15 16 1 C -0.002106 -0.001595 -0.000103 0.000191 2 H -0.000168 0.001651 -0.000051 0.000066 3 H 0.004041 0.000082 0.000005 0.000020 4 C -0.056902 -0.032350 0.004903 -0.012405 5 H -0.001960 0.000819 -0.000207 0.000154 6 H 0.005400 -0.006769 0.000054 0.007086 7 C 0.000000 -0.000001 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000030 -0.000045 0.000002 -0.000008 11 H 0.000006 0.000000 0.000000 0.000000 12 C 0.367100 0.685013 -0.024692 -0.035268 13 H 0.610167 -0.047490 -0.008204 0.006120 14 C -0.047490 5.007044 0.365376 0.368718 15 H -0.008204 0.365376 0.568445 -0.043781 16 H 0.006120 0.368718 -0.043781 0.574900 Mulliken charges: 1 1 C -0.301905 2 H 0.150008 3 H 0.137778 4 C -0.301905 5 H 0.150008 6 H 0.137778 7 C -0.340454 8 H 0.134208 9 H 0.138253 10 C -0.041852 11 H 0.123964 12 C -0.041852 13 H 0.123964 14 C -0.340454 15 H 0.138253 16 H 0.134208 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 -0.067993 10 C 0.082112 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= 0.4077 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= 2.114857700299D+02 E-N=-9.649382201308D+02 KE= 2.322231516525D+02 Symmetry AG KE= 1.176806882266D+02 Symmetry AU KE= 1.145424634259D+02 1|1| IMPERIAL COLLEGE-CHWS-272|FOpt|RB3LYP|6-31G(d)|C6H10|RP2513|18-Ja n-2016|0||# opt b3lyp/6-31g(d) geom=connectivity integral=grid=ultrafi ne||Title Card Required||0,1|C,0.5631898327,-0.4037426952,-0.344921397 1|H,0.2458404001,-1.4550555676,-0.4031101514|H,0.6869756567,-0.0547040 72,-1.3785442002|C,-0.5631898327,0.4037426952,0.3449213971|H,-0.245840 4001,1.4550555676,0.4031101514|H,-0.6869756567,0.054704072,1.378544200 2|C,3.0007321252,0.2012033287,-0.1180114515|H,3.0492455385,0.587012522 8,-1.1346972824|H,3.9182976485,0.2487990885,0.4625446838|C,1.875284722 5,-0.3078427566,0.3844078139|H,1.8754286364,-0.6815226535,1.410342095| C,-1.8752847225,0.3078427566,-0.3844078139|H,-1.8754286364,0.681522653 5,-1.410342095|C,-3.0007321252,-0.2012033287,0.1180114515|H,-3.9182976 485,-0.2487990885,-0.4625446838|H,-3.0492455385,-0.5870125228,1.134697 2824||Version=EM64W-G09RevD.01|State=1-AG|HF=-234.6117106|RMSD=2.752e- 009|RMSF=9.329e-006|Dipole=0.,0.,0.|Quadrupole=-0.1113051,-1.1967594,1 .3080645,0.7841258,0.3517904,-1.2747867|PG=CI [X(C6H10)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 1 minutes 52.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 18 14:24:54 2016.