Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5308. 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 03-Mar-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti 2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.81671 1.76265 -0.10666 H -4.28217 0.8767 -0.37921 H -5.88643 1.75617 -0.08322 C -4.13887 2.89294 0.20883 H -4.6734 3.77888 0.48138 C -2.59926 2.90226 0.17509 H -2.21976 2.62054 1.13505 H -2.25446 2.20804 -0.56251 C -2.10212 4.31623 -0.17866 H -2.44692 5.01046 0.55894 H -2.48162 4.59795 -1.13862 C -0.56251 4.32556 -0.2124 H -0.02798 3.43961 -0.48495 C 0.11533 5.45585 0.10309 H -0.41921 6.34179 0.37564 H 1.18505 5.46233 0.07965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 179.9999 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.816707 1.762645 -0.106664 2 1 0 -4.282175 0.876702 -0.379206 3 1 0 -5.886431 1.756165 -0.083223 4 6 0 -4.138866 2.892937 0.208833 5 1 0 -4.673399 3.778880 0.481377 6 6 0 -2.599264 2.902264 0.175093 7 1 0 -2.219761 2.620543 1.135047 8 1 0 -2.254463 2.208035 -0.562510 9 6 0 -2.102116 4.316230 -0.178664 10 1 0 -2.446916 5.010459 0.558940 11 1 0 -2.481619 4.597952 -1.138617 12 6 0 -0.562514 4.325558 -0.212404 13 1 0 -0.027981 3.439615 -0.484947 14 6 0 0.115328 5.455849 0.103093 15 1 0 -0.419205 6.341792 0.375637 16 1 0 1.185051 5.462330 0.079652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.003658 3.096367 3.959267 2.148263 2.790944 8 H 2.640315 2.432625 3.691218 2.148263 3.067328 9 C 3.727598 4.077159 4.569910 2.514809 2.708485 10 H 4.075197 4.619117 4.778395 2.732978 2.545589 11 H 3.815302 4.203143 4.558767 2.732978 2.845902 12 C 4.967682 5.075264 5.912914 3.875582 4.204707 13 H 5.087949 4.967682 6.108749 4.204707 4.756972 14 C 6.165121 6.367042 7.052906 4.967682 5.087949 15 H 6.367042 6.734948 7.150460 5.075263 4.967682 16 H 7.052906 7.150461 7.985489 5.912914 6.108749 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 3.067328 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.077159 4.203142 4.619116 2.691159 2.432624 16 H 4.569911 4.558767 4.778395 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.077006 0.156562 0.098496 2 1 0 -3.131918 1.219233 0.210815 3 1 0 -3.965228 -0.435667 0.170793 4 6 0 -1.882488 -0.439272 -0.135328 5 1 0 -1.827576 -1.501943 -0.247649 6 6 0 -0.604112 0.413094 -0.239379 7 1 0 -0.453883 0.707971 -1.256914 8 1 0 -0.705598 1.284486 0.373219 9 6 0 0.604112 -0.413094 0.239379 10 1 0 0.705598 -1.284486 -0.373219 11 1 0 0.453883 -0.707971 1.256914 12 6 0 1.882488 0.439272 0.135328 13 1 0 1.827576 1.501943 0.247649 14 6 0 3.077006 -0.156562 -0.098496 15 1 0 3.131918 -1.219232 -0.210817 16 1 0 3.965228 0.435667 -0.170792 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4753038 1.3077883 1.2564107 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 210.9458803881 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.99D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722014. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.680294537 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17775 -11.17767 -11.16606 -11.16587 -11.16000 Alpha occ. eigenvalues -- -11.15999 -1.09393 -1.04196 -0.97178 -0.85583 Alpha occ. eigenvalues -- -0.77345 -0.75196 -0.64559 -0.63883 -0.61240 Alpha occ. eigenvalues -- -0.57884 -0.55870 -0.52410 -0.50411 -0.49123 Alpha occ. eigenvalues -- -0.45671 -0.35517 -0.35105 Alpha virt. eigenvalues -- 0.17150 0.18763 0.28700 0.29418 0.29650 Alpha virt. eigenvalues -- 0.31809 0.32573 0.34126 0.36496 0.38612 Alpha virt. eigenvalues -- 0.38880 0.39510 0.45564 0.48310 0.51535 Alpha virt. eigenvalues -- 0.57147 0.57991 0.87976 0.90507 0.94503 Alpha virt. eigenvalues -- 0.96264 0.99667 0.99825 1.00956 1.03597 Alpha virt. eigenvalues -- 1.07069 1.09959 1.10139 1.10410 1.13376 Alpha virt. eigenvalues -- 1.19881 1.22898 1.28471 1.32257 1.33573 Alpha virt. eigenvalues -- 1.37416 1.38031 1.39345 1.41156 1.44614 Alpha virt. eigenvalues -- 1.45057 1.45400 1.61935 1.66986 1.68049 Alpha virt. eigenvalues -- 1.75404 1.76053 2.01746 2.04948 2.16767 Alpha virt. eigenvalues -- 2.57588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.213514 0.400332 0.393662 0.540405 -0.038773 -0.085311 2 H 0.400332 0.463262 -0.018968 -0.054113 0.001977 -0.001583 3 H 0.393662 -0.018968 0.465117 -0.051049 -0.001300 0.002666 4 C 0.540405 -0.054113 -0.051049 5.278820 0.398196 0.277539 5 H -0.038773 0.001977 -0.001300 0.398196 0.446657 -0.032422 6 C -0.085311 -0.001583 0.002666 0.277539 -0.032422 5.451121 7 H -0.001327 0.000271 -0.000059 -0.045504 0.001060 0.382889 8 H -0.000133 0.001584 0.000062 -0.045351 0.001724 0.392744 9 C 0.002974 0.000020 -0.000074 -0.079870 -0.002282 0.235494 10 H 0.000064 0.000001 0.000001 -0.001007 0.001669 -0.044334 11 H 0.000133 0.000007 -0.000003 0.000297 0.000477 -0.046820 12 C -0.000074 0.000000 0.000000 0.004563 0.000020 -0.079870 13 H 0.000000 0.000000 0.000000 0.000020 0.000001 -0.002282 14 C 0.000000 0.000000 0.000000 -0.000074 0.000000 0.002974 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000020 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000074 7 8 9 10 11 12 1 C -0.001327 -0.000133 0.002974 0.000064 0.000133 -0.000074 2 H 0.000271 0.001584 0.000020 0.000001 0.000007 0.000000 3 H -0.000059 0.000062 -0.000074 0.000001 -0.000003 0.000000 4 C -0.045504 -0.045351 -0.079870 -0.001007 0.000297 0.004563 5 H 0.001060 0.001724 -0.002282 0.001669 0.000477 0.000020 6 C 0.382889 0.392744 0.235494 -0.044334 -0.046820 -0.079870 7 H 0.492632 -0.022753 -0.046820 -0.001510 0.003303 0.000297 8 H -0.022753 0.490198 -0.044334 0.003005 -0.001510 -0.001007 9 C -0.046820 -0.044334 5.451121 0.392744 0.382889 0.277539 10 H -0.001510 0.003005 0.392744 0.490198 -0.022753 -0.045351 11 H 0.003303 -0.001510 0.382889 -0.022753 0.492632 -0.045504 12 C 0.000297 -0.001007 0.277539 -0.045351 -0.045504 5.278820 13 H 0.000477 0.001669 -0.032422 0.001724 0.001060 0.398196 14 C 0.000133 0.000064 -0.085311 -0.000133 -0.001327 0.540405 15 H 0.000007 0.000001 -0.001583 0.001584 0.000271 -0.054113 16 H -0.000003 0.000001 0.002666 0.000062 -0.000059 -0.051049 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000020 -0.000074 0.000000 0.000000 5 H 0.000001 0.000000 0.000000 0.000000 6 C -0.002282 0.002974 0.000020 -0.000074 7 H 0.000477 0.000133 0.000007 -0.000003 8 H 0.001669 0.000064 0.000001 0.000001 9 C -0.032422 -0.085311 -0.001583 0.002666 10 H 0.001724 -0.000133 0.001584 0.000062 11 H 0.001060 -0.001327 0.000271 -0.000059 12 C 0.398196 0.540405 -0.054113 -0.051049 13 H 0.446657 -0.038773 0.001977 -0.001300 14 C -0.038773 5.213514 0.400332 0.393662 15 H 0.001977 0.400332 0.463262 -0.018968 16 H -0.001300 0.393662 -0.018968 0.465117 Mulliken charges: 1 1 C -0.425466 2 H 0.207209 3 H 0.209944 4 C -0.222873 5 H 0.222995 6 C -0.452752 7 H 0.236906 8 H 0.224036 9 C -0.452752 10 H 0.224036 11 H 0.236906 12 C -0.222873 13 H 0.222995 14 C -0.425466 15 H 0.207209 16 H 0.209944 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008312 4 C 0.000122 6 C 0.008190 9 C 0.008191 12 C 0.000122 14 C -0.008312 Electronic spatial extent (au): = 948.8990 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= -39.3386 YY= -35.9930 ZZ= -42.3036 XY= 0.1693 XZ= -0.7875 YZ= 0.7655 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1268 YY= 3.2187 ZZ= -3.0919 XY= 0.1693 XZ= -0.7875 YZ= 0.7655 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= -1086.3571 YYYY= -104.5913 ZZZZ= -63.6176 XXXY= 10.6687 XXXZ= -18.9092 YYYX= -0.5440 YYYZ= 3.7502 ZZZX= 0.2718 ZZZY= -1.0095 XXYY= -193.3240 XXZZ= -231.2060 YYZZ= -29.9209 XXYZ= 3.6347 YYXZ= -1.0083 ZZXY= -1.4116 N-N= 2.109458803881D+02 E-N=-9.599511011449D+02 KE= 2.311246842425D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019531736 0.049098231 0.013222875 2 1 -0.003099209 -0.003917804 -0.001621972 3 1 -0.002140649 -0.005316991 -0.001102917 4 6 -0.007457020 -0.058735614 -0.015507515 5 1 0.002011193 0.003983218 0.002230605 6 6 -0.029527062 0.022756008 -0.000716101 7 1 0.005156362 -0.002882192 0.009299083 8 1 0.002531724 -0.007825405 -0.004706723 9 6 0.029527069 -0.022756022 0.000716152 10 1 -0.002531728 0.007825406 0.004706720 11 1 -0.005156353 0.002882194 -0.009299082 12 6 0.007457002 0.058735616 0.015507497 13 1 -0.002011191 -0.003983204 -0.002230668 14 6 -0.019531725 -0.049098263 -0.013222768 15 1 0.003099205 0.003917837 0.001621874 16 1 0.002140645 0.005316986 0.001102939 ------------------------------------------------------------------- Cartesian Forces: Max 0.058735616 RMS 0.018709219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.042840190 RMS 0.009138563 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=-1.52786260D-02 EMin= 2.36824032D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04012022 RMS(Int)= 0.00112764 Iteration 2 RMS(Cart)= 0.00151542 RMS(Int)= 0.00011743 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00011743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R2 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 R3 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R4 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R5 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R6 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R7 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R8 2.91018 0.00705 0.00000 0.02348 0.02348 2.93366 R9 2.02201 0.00914 0.00000 0.02358 0.02358 2.04558 R10 2.02201 0.01093 0.00000 0.02820 0.02820 2.05021 R11 2.91018 -0.00881 0.00000 -0.02934 -0.02934 2.88084 R12 2.02201 0.00286 0.00000 0.00738 0.00738 2.02939 R13 2.56096 -0.04284 0.00000 -0.07725 -0.07725 2.48371 R14 2.02201 0.00211 0.00000 0.00544 0.00544 2.02745 R15 2.02201 0.00215 0.00000 0.00554 0.00554 2.02755 A1 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 A2 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A3 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A4 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A5 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A6 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A7 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A8 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A9 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A10 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A11 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A12 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A13 1.91063 -0.00185 0.00000 -0.00238 -0.00238 1.90825 A14 1.91063 -0.00350 0.00000 -0.01233 -0.01260 1.89803 A15 1.91063 0.01157 0.00000 0.05541 0.05523 1.96586 A16 1.91063 0.00068 0.00000 -0.01752 -0.01778 1.89286 A17 1.91063 -0.00436 0.00000 -0.01922 -0.01951 1.89112 A18 1.91063 -0.00255 0.00000 -0.00395 -0.00416 1.90647 A19 2.09440 -0.01191 0.00000 -0.05643 -0.05643 2.03796 A20 2.09440 0.01585 0.00000 0.06735 0.06734 2.16174 A21 2.09440 -0.00393 0.00000 -0.01092 -0.01092 2.08347 A22 2.09440 0.00280 0.00000 0.01596 0.01596 2.11035 A23 2.09440 0.00407 0.00000 0.02324 0.02324 2.11764 A24 2.09440 -0.00687 0.00000 -0.03920 -0.03920 2.05519 D1 -3.14159 -0.00039 0.00000 -0.00826 -0.00822 3.13337 D2 0.00000 -0.00053 0.00000 -0.01354 -0.01357 -0.01357 D3 0.00000 -0.00027 0.00000 -0.00546 -0.00543 -0.00542 D4 -3.14159 -0.00041 0.00000 -0.01074 -0.01078 3.13082 D5 -1.57080 0.00085 0.00000 -0.02350 -0.02351 -1.59430 D6 0.52360 -0.00255 0.00000 -0.05915 -0.05902 0.46458 D7 2.61799 -0.00039 0.00000 -0.03991 -0.04011 2.57788 D8 1.57080 0.00071 0.00000 -0.02878 -0.02873 1.54206 D9 -2.61799 -0.00269 0.00000 -0.06443 -0.06424 -2.68223 D10 -0.52360 -0.00054 0.00000 -0.04518 -0.04534 -0.56894 D11 1.04720 -0.00061 0.00000 -0.00894 -0.00909 1.03810 D12 -1.04720 0.00182 0.00000 0.02154 0.02143 -1.02577 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.04720 -0.00244 0.00000 -0.03047 -0.03052 -1.07772 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.04720 -0.00182 0.00000 -0.02154 -0.02143 1.02577 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.04720 0.00244 0.00000 0.03047 0.03052 1.07772 D19 -1.04720 0.00061 0.00000 0.00894 0.00909 -1.03810 D20 0.52360 0.00054 0.00000 0.04518 0.04534 0.56894 D21 -2.61799 0.00039 0.00000 0.03991 0.04011 -2.57788 D22 2.61799 0.00269 0.00000 0.06443 0.06424 2.68223 D23 -0.52360 0.00255 0.00000 0.05915 0.05902 -0.46458 D24 -1.57080 -0.00071 0.00000 0.02878 0.02873 -1.54206 D25 1.57080 -0.00085 0.00000 0.02350 0.02351 1.59430 D26 0.00000 0.00053 0.00000 0.01353 0.01357 0.01357 D27 3.14159 0.00041 0.00000 0.01074 0.01078 -3.13082 D28 3.14159 0.00039 0.00000 0.00826 0.00822 -3.13337 D29 0.00000 0.00027 0.00000 0.00546 0.00543 0.00542 Item Value Threshold Converged? Maximum Force 0.042840 0.000450 NO RMS Force 0.009139 0.000300 NO Maximum Displacement 0.104051 0.001800 NO RMS Displacement 0.039601 0.001200 NO Predicted change in Energy=-8.207754D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.829009 1.764501 -0.109948 2 1 0 -4.335390 0.862459 -0.416101 3 1 0 -5.901308 1.759572 -0.073404 4 6 0 -4.139343 2.837876 0.205757 5 1 0 -4.659113 3.729831 0.501613 6 6 0 -2.616453 2.904858 0.187188 7 1 0 -2.235080 2.639731 1.167658 8 1 0 -2.252119 2.180152 -0.529622 9 6 0 -2.084927 4.313637 -0.190759 10 1 0 -2.449260 5.038342 0.526052 11 1 0 -2.466300 4.578763 -1.171229 12 6 0 -0.562036 4.380619 -0.209328 13 1 0 -0.042267 3.488663 -0.505183 14 6 0 0.127630 5.453993 0.106378 15 1 0 -0.365990 6.356035 0.412530 16 1 0 1.199929 5.458923 0.069833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072879 0.000000 3 H 1.072933 1.836941 0.000000 4 C 1.314322 2.080243 2.084512 0.000000 5 H 2.065283 3.028006 2.399087 1.073907 0.000000 6 C 2.506813 2.736804 3.488534 1.524476 2.225288 7 H 3.021056 3.174632 3.969402 2.142600 2.740050 8 H 2.643720 2.467634 3.701568 2.129553 3.042790 9 C 3.746279 4.126256 4.593668 2.560414 2.728853 10 H 4.097040 4.677941 4.798575 2.793031 2.568316 11 H 3.824759 4.227840 4.577373 2.779542 2.885743 12 C 5.006097 5.163177 5.949470 3.917841 4.208919 13 H 5.103121 5.033467 6.124097 4.208919 4.731497 14 C 6.182833 6.424462 7.073130 5.006097 5.103121 15 H 6.424462 6.828041 7.211335 5.163177 5.033467 16 H 7.073130 7.211336 8.008326 5.949470 6.124097 6 7 8 9 10 6 C 0.000000 7 H 1.084924 0.000000 8 H 1.082476 1.758484 0.000000 9 C 1.552424 2.160972 2.166688 0.000000 10 H 2.166688 2.492161 3.053288 1.082476 0.000000 11 H 2.160972 3.046917 2.492161 1.084924 1.758484 12 C 2.560414 2.779542 2.793031 1.524476 2.129553 13 H 2.728853 2.885743 2.568316 2.225288 3.042790 14 C 3.746279 3.824759 4.097040 2.506813 2.643720 15 H 4.126256 4.227840 4.677941 2.736804 2.467634 16 H 4.593668 4.577373 4.798575 3.488534 3.701568 11 12 13 14 15 11 H 0.000000 12 C 2.142600 0.000000 13 H 2.740050 1.073907 0.000000 14 C 3.021056 1.314322 2.065283 0.000000 15 H 3.174632 2.080243 3.028006 1.072879 0.000000 16 H 3.969402 2.084512 2.399087 1.072933 1.836941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.086559 0.139233 0.103073 2 1 0 -3.187526 1.197661 0.246618 3 1 0 -3.974190 -0.460310 0.165084 4 6 0 -1.912591 -0.400635 -0.137312 5 1 0 -1.838846 -1.463815 -0.269546 6 6 0 -0.618239 0.396741 -0.250762 7 1 0 -0.458293 0.672841 -1.287703 8 1 0 -0.723619 1.302451 0.332624 9 6 0 0.618239 -0.396741 0.250762 10 1 0 0.723619 -1.302451 -0.332624 11 1 0 0.458293 -0.672841 1.287703 12 6 0 1.912591 0.400635 0.137312 13 1 0 1.838846 1.463815 0.269546 14 6 0 3.086559 -0.139233 -0.103073 15 1 0 3.187526 -1.197661 -0.246617 16 1 0 3.974190 0.460309 -0.165083 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3162844 1.2881836 1.2438668 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.2487317099 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001327 -0.000244 -0.000335 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4721981. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688455770 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017659 0.001586943 -0.000627429 2 1 -0.002065073 -0.002406046 -0.000897539 3 1 -0.000013497 -0.002156844 -0.000326231 4 6 0.006300597 0.001458016 -0.000700989 5 1 0.000578850 0.002066694 0.002048615 6 6 -0.005155690 0.004900202 -0.000494930 7 1 0.001048377 -0.000240909 0.000479943 8 1 0.002700445 -0.001635540 0.000746664 9 6 0.005155689 -0.004900199 0.000494934 10 1 -0.002700442 0.001635536 -0.000746665 11 1 -0.001048387 0.000240907 -0.000479946 12 6 -0.006300593 -0.001458016 0.000701000 13 1 -0.000578850 -0.002066691 -0.002048618 14 6 -0.000017657 -0.001586937 0.000627399 15 1 0.002065072 0.002406045 0.000897543 16 1 0.000013498 0.002156838 0.000326250 ------------------------------------------------------------------- Cartesian Forces: Max 0.006300597 RMS 0.002348744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004843769 RMS 0.001850571 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= -8.16D-03 DEPred=-8.21D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.73D-01 DXNew= 5.0454D-01 8.1820D-01 Trust test= 9.94D-01 RLast= 2.73D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01243 0.01243 Eigenvalues --- 0.02678 0.02681 0.02681 0.02682 0.03992 Eigenvalues --- 0.03997 0.05280 0.05322 0.09184 0.09220 Eigenvalues --- 0.12744 0.12789 0.14673 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.20961 0.22000 Eigenvalues --- 0.22014 0.23579 0.27788 0.28519 0.29063 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37419 Eigenvalues --- 0.53930 0.60647 RFO step: Lambda=-2.53124809D-03 EMin= 2.34634005D-03 Quartic linear search produced a step of 0.05130. Iteration 1 RMS(Cart)= 0.08693799 RMS(Int)= 0.00282821 Iteration 2 RMS(Cart)= 0.00384257 RMS(Int)= 0.00003187 Iteration 3 RMS(Cart)= 0.00000545 RMS(Int)= 0.00003155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R2 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 R3 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R4 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R5 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R6 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R7 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R8 2.93366 -0.00435 0.00120 -0.01500 -0.01380 2.91986 R9 2.04558 0.00151 0.00121 0.00487 0.00608 2.05166 R10 2.05021 0.00086 0.00145 0.00322 0.00466 2.05487 R11 2.88084 -0.00484 -0.00150 -0.01828 -0.01978 2.86106 R12 2.02939 0.00200 0.00038 0.00575 0.00613 2.03552 R13 2.48371 0.00396 -0.00396 0.00519 0.00123 2.48494 R14 2.02745 0.00133 0.00028 0.00383 0.00411 2.03156 R15 2.02755 0.00001 0.00028 0.00020 0.00048 2.02803 A1 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 A2 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A3 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A4 2.08347 0.00063 -0.00056 0.00559 0.00499 2.08847 A5 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A6 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A7 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A8 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A9 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A10 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A11 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A12 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A13 1.90825 0.00016 -0.00012 -0.00032 -0.00044 1.90782 A14 1.89803 0.00098 -0.00065 -0.00007 -0.00073 1.89729 A15 1.96586 -0.00319 0.00283 -0.01114 -0.00831 1.95755 A16 1.89286 -0.00127 -0.00091 -0.01361 -0.01457 1.87829 A17 1.89112 0.00239 -0.00100 0.02129 0.02027 1.91139 A18 1.90647 0.00096 -0.00021 0.00354 0.00330 1.90978 A19 2.03796 -0.00288 -0.00289 -0.01796 -0.02088 2.01708 A20 2.16174 0.00225 0.00345 0.01231 0.01573 2.17747 A21 2.08347 0.00063 -0.00056 0.00558 0.00499 2.08847 A22 2.11035 0.00261 0.00082 0.01705 0.01786 2.12821 A23 2.11764 0.00088 0.00119 0.00620 0.00739 2.12503 A24 2.05519 -0.00349 -0.00201 -0.02323 -0.02525 2.02994 D1 3.13337 -0.00006 -0.00042 0.00167 0.00131 3.13468 D2 -0.01357 -0.00028 -0.00070 -0.01346 -0.01422 -0.02779 D3 -0.00542 -0.00018 -0.00028 -0.00290 -0.00312 -0.00855 D4 3.13082 -0.00041 -0.00055 -0.01804 -0.01865 3.11217 D5 -1.59430 -0.00087 -0.00121 -0.15104 -0.15230 -1.74661 D6 0.46458 -0.00049 -0.00303 -0.15320 -0.15625 0.30833 D7 2.57788 -0.00069 -0.00206 -0.14610 -0.14821 2.42967 D8 1.54206 -0.00108 -0.00147 -0.16575 -0.16719 1.37487 D9 -2.68223 -0.00071 -0.00330 -0.16791 -0.17114 -2.85337 D10 -0.56894 -0.00090 -0.00233 -0.16081 -0.16310 -0.73204 D11 1.03810 -0.00105 -0.00047 -0.01943 -0.01989 1.01821 D12 -1.02577 -0.00018 0.00110 -0.00281 -0.00171 -1.02748 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.07772 -0.00087 -0.00157 -0.01662 -0.01818 -1.09590 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.02577 0.00018 -0.00110 0.00281 0.00171 1.02748 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.07772 0.00087 0.00157 0.01662 0.01818 1.09590 D19 -1.03810 0.00105 0.00047 0.01943 0.01989 -1.01821 D20 0.56894 0.00090 0.00233 0.16081 0.16310 0.73204 D21 -2.57788 0.00069 0.00206 0.14610 0.14821 -2.42967 D22 2.68223 0.00071 0.00330 0.16791 0.17114 2.85337 D23 -0.46458 0.00049 0.00303 0.15320 0.15625 -0.30833 D24 -1.54206 0.00108 0.00147 0.16575 0.16719 -1.37487 D25 1.59430 0.00087 0.00121 0.15104 0.15230 1.74661 D26 0.01357 0.00028 0.00070 0.01346 0.01422 0.02779 D27 -3.13082 0.00041 0.00055 0.01804 0.01865 -3.11217 D28 -3.13337 0.00006 0.00042 -0.00167 -0.00131 -3.13468 D29 0.00542 0.00018 0.00028 0.00290 0.00312 0.00855 Item Value Threshold Converged? Maximum Force 0.004844 0.000450 NO RMS Force 0.001851 0.000300 NO Maximum Displacement 0.230532 0.001800 NO RMS Displacement 0.087193 0.001200 NO Predicted change in Energy=-1.725014D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.811559 1.791941 -0.141806 2 1 0 -4.340264 0.906522 -0.528663 3 1 0 -5.883339 1.775955 -0.089208 4 6 0 -4.115072 2.837121 0.247625 5 1 0 -4.625626 3.707881 0.623605 6 6 0 -2.603341 2.919501 0.237526 7 1 0 -2.224629 2.738163 1.240578 8 1 0 -2.202286 2.145813 -0.410002 9 6 0 -2.098039 4.298994 -0.241096 10 1 0 -2.499094 5.072681 0.406432 11 1 0 -2.476751 4.480331 -1.244149 12 6 0 -0.586308 4.381374 -0.251196 13 1 0 -0.075754 3.510613 -0.627176 14 6 0 0.110180 5.426554 0.138235 15 1 0 -0.361116 6.311972 0.525093 16 1 0 1.181959 5.442539 0.085637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075055 0.000000 3 H 1.073188 1.824860 0.000000 4 C 1.314973 2.092976 2.089569 0.000000 5 H 2.071534 3.042493 2.412941 1.077149 0.000000 6 C 2.508289 2.766953 3.488960 1.514008 2.204595 7 H 3.081968 3.310745 4.010029 2.137644 2.661915 8 H 2.646783 2.474040 3.713469 2.137552 3.062838 9 C 3.695723 4.076657 4.551625 2.538571 2.736022 10 H 4.051089 4.649859 4.750492 2.763030 2.536135 11 H 3.727457 4.093496 4.500265 2.758555 2.950059 12 C 4.956801 5.122867 5.905335 3.884033 4.187476 13 H 5.061351 4.997704 6.084940 4.187476 4.722785 14 C 6.124732 6.378235 7.021458 4.956801 5.061351 15 H 6.378235 6.794330 7.172710 5.122867 4.997704 16 H 7.021457 7.172710 7.961963 5.905335 6.084940 6 7 8 9 10 6 C 0.000000 7 H 1.087391 0.000000 8 H 1.085693 1.753794 0.000000 9 C 1.545124 2.155824 2.162310 0.000000 10 H 2.162310 2.494214 3.053067 1.085693 0.000000 11 H 2.155824 3.045091 2.494214 1.087391 1.753794 12 C 2.538571 2.758555 2.763030 1.514008 2.137552 13 H 2.736022 2.950059 2.536135 2.204595 3.062838 14 C 3.695723 3.727457 4.051089 2.508289 2.646783 15 H 4.076657 4.093496 4.649859 2.766953 2.474040 16 H 4.551625 4.500265 4.750492 3.488960 3.713469 11 12 13 14 15 11 H 0.000000 12 C 2.137644 0.000000 13 H 2.661916 1.077149 0.000000 14 C 3.081968 1.314973 2.071534 0.000000 15 H 3.310745 2.092976 3.042493 1.075055 0.000000 16 H 4.010029 2.089569 2.412941 1.073188 1.824860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.056347 0.145196 0.125498 2 1 0 -3.163817 1.200779 0.298532 3 1 0 -3.951279 -0.442459 0.199600 4 6 0 -1.893882 -0.397624 -0.162899 5 1 0 -1.827063 -1.460702 -0.323060 6 6 0 -0.598169 0.369612 -0.320051 7 1 0 -0.391499 0.517551 -1.377322 8 1 0 -0.699684 1.349983 0.135249 9 6 0 0.598169 -0.369612 0.320051 10 1 0 0.699684 -1.349983 -0.135249 11 1 0 0.391499 -0.517551 1.377322 12 6 0 1.893882 0.397624 0.162899 13 1 0 1.827063 1.460702 0.323060 14 6 0 3.056347 -0.145196 -0.125498 15 1 0 3.163817 -1.200779 -0.298532 16 1 0 3.951279 0.442459 -0.199600 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5869083 1.3081807 1.2699715 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 211.9260056467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.89D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999674 0.025482 0.000945 0.000843 Ang= 2.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722153. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.690495145 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000787021 -0.000777358 -0.001440179 2 1 -0.000120776 0.000202184 0.000234253 3 1 -0.000161086 0.000045059 -0.000388659 4 6 0.002181023 0.000993744 0.001320660 5 1 0.000027000 -0.000523064 0.000893800 6 6 -0.000918570 -0.001025079 -0.000279494 7 1 -0.000177276 0.000627065 -0.000295004 8 1 0.000054595 -0.000319549 0.001114884 9 6 0.000918571 0.001025085 0.000279483 10 1 -0.000054595 0.000319549 -0.001114884 11 1 0.000177274 -0.000627066 0.000295005 12 6 -0.002181023 -0.000993747 -0.001320654 13 1 -0.000027000 0.000523064 -0.000893800 14 6 0.000787021 0.000777350 0.001440199 15 1 0.000120776 -0.000202182 -0.000234257 16 1 0.000161085 -0.000045055 0.000388647 ------------------------------------------------------------------- Cartesian Forces: Max 0.002181023 RMS 0.000816020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001459735 RMS 0.000504081 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= -2.04D-03 DEPred=-1.73D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-01 DXNew= 8.4853D-01 1.6850D+00 Trust test= 1.18D+00 RLast= 5.62D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.00237 0.00237 0.01259 0.01313 Eigenvalues --- 0.02681 0.02681 0.02682 0.02767 0.04000 Eigenvalues --- 0.04004 0.05332 0.05348 0.09113 0.09251 Eigenvalues --- 0.12712 0.12807 0.15851 0.15998 0.16000 Eigenvalues --- 0.16000 0.16003 0.16463 0.21002 0.21970 Eigenvalues --- 0.22001 0.23527 0.27445 0.28519 0.30722 Eigenvalues --- 0.37178 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37319 0.37854 Eigenvalues --- 0.53930 0.59874 RFO step: Lambda=-1.38465024D-03 EMin= 1.23155080D-03 Quartic linear search produced a step of 0.86698. Iteration 1 RMS(Cart)= 0.10845455 RMS(Int)= 0.03608765 Iteration 2 RMS(Cart)= 0.04752555 RMS(Int)= 0.00079847 Iteration 3 RMS(Cart)= 0.00110400 RMS(Int)= 0.00003916 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00003915 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R2 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 R3 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R4 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R5 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R6 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R7 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R8 2.91986 0.00102 -0.01196 0.01194 -0.00003 2.91984 R9 2.05166 -0.00042 0.00527 -0.00365 0.00162 2.05328 R10 2.05487 -0.00044 0.00404 -0.00303 0.00101 2.05589 R11 2.86106 -0.00113 -0.01715 0.00139 -0.01576 2.84530 R12 2.03552 -0.00012 0.00531 -0.00288 0.00243 2.03795 R13 2.48494 0.00146 0.00107 0.00164 0.00271 2.48764 R14 2.03156 -0.00030 0.00357 -0.00284 0.00073 2.03229 R15 2.02803 0.00014 0.00042 0.00053 0.00095 2.02898 A1 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 A2 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A3 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A4 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A5 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A6 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A7 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A8 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A9 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A10 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A11 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A12 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A13 1.90782 0.00024 -0.00038 0.00375 0.00338 1.91119 A14 1.89729 0.00019 -0.00064 0.00048 -0.00017 1.89712 A15 1.95755 -0.00049 -0.00720 0.00195 -0.00525 1.95230 A16 1.87829 -0.00023 -0.01263 0.00249 -0.01017 1.86812 A17 1.91139 0.00024 0.01757 -0.00568 0.01190 1.92329 A18 1.90978 0.00007 0.00286 -0.00290 -0.00006 1.90972 A19 2.01708 -0.00009 -0.01810 0.00714 -0.01110 2.00598 A20 2.17747 0.00032 0.01364 -0.00250 0.01101 2.18847 A21 2.08847 -0.00023 0.00433 -0.00396 0.00024 2.08871 A22 2.12821 -0.00008 0.01549 -0.00794 0.00753 2.13574 A23 2.12503 0.00015 0.00641 -0.00111 0.00528 2.13031 A24 2.02994 -0.00007 -0.02189 0.00907 -0.01284 2.01711 D1 3.13468 -0.00003 0.00113 -0.01128 -0.01014 3.12454 D2 -0.02779 0.00026 -0.01233 0.02984 0.01750 -0.01029 D3 -0.00855 0.00018 -0.00271 0.00281 0.00011 -0.00844 D4 3.11217 0.00048 -0.01617 0.04393 0.02775 3.13992 D5 -1.74661 -0.00084 -0.13204 -0.16496 -0.29701 -2.04362 D6 0.30833 -0.00094 -0.13547 -0.16696 -0.30242 0.00591 D7 2.42967 -0.00080 -0.12850 -0.16485 -0.29335 2.13632 D8 1.37487 -0.00055 -0.14495 -0.12547 -0.27042 1.10445 D9 -2.85337 -0.00066 -0.14838 -0.12747 -0.27583 -3.12920 D10 -0.73204 -0.00051 -0.14141 -0.12536 -0.26676 -0.99880 D11 1.01821 -0.00014 -0.01725 0.00330 -0.01394 1.00427 D12 -1.02748 -0.00011 -0.00148 -0.00206 -0.00354 -1.03102 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09590 -0.00003 -0.01576 0.00536 -0.01040 -1.10630 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.02748 0.00011 0.00148 0.00206 0.00354 1.03102 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.09590 0.00003 0.01576 -0.00536 0.01040 1.10630 D19 -1.01821 0.00014 0.01725 -0.00330 0.01394 -1.00427 D20 0.73204 0.00051 0.14141 0.12536 0.26676 0.99880 D21 -2.42967 0.00080 0.12850 0.16485 0.29335 -2.13632 D22 2.85337 0.00066 0.14838 0.12747 0.27583 3.12920 D23 -0.30833 0.00094 0.13547 0.16696 0.30242 -0.00591 D24 -1.37487 0.00055 0.14495 0.12547 0.27042 -1.10445 D25 1.74661 0.00084 0.13204 0.16496 0.29701 2.04362 D26 0.02779 -0.00026 0.01233 -0.02984 -0.01750 0.01029 D27 -3.11217 -0.00048 0.01617 -0.04392 -0.02775 -3.13992 D28 -3.13468 0.00003 -0.00113 0.01128 0.01014 -3.12454 D29 0.00855 -0.00018 0.00271 -0.00281 -0.00011 0.00844 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000504 0.000300 NO Maximum Displacement 0.411682 0.001800 NO RMS Displacement 0.154835 0.001200 NO Predicted change in Energy=-1.940808D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.776552 1.847822 -0.187711 2 1 0 -4.309023 1.028640 -0.704362 3 1 0 -5.848802 1.815667 -0.142333 4 6 0 -4.083786 2.831421 0.346640 5 1 0 -4.598490 3.639666 0.841458 6 6 0 -2.582970 2.950928 0.329128 7 1 0 -2.205836 2.921325 1.349167 8 1 0 -2.145544 2.106619 -0.196601 9 6 0 -2.118410 4.267567 -0.332698 10 1 0 -2.555836 5.111876 0.193030 11 1 0 -2.495544 4.297169 -1.352738 12 6 0 -0.617594 4.387074 -0.350211 13 1 0 -0.102890 3.578829 -0.845028 14 6 0 0.075172 5.370672 0.184140 15 1 0 -0.392357 6.189855 0.700791 16 1 0 1.147422 5.402827 0.138762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075440 0.000000 3 H 1.073691 1.818299 0.000000 4 C 1.316405 2.098894 2.094309 0.000000 5 H 2.074029 3.048083 2.420350 1.078436 0.000000 6 C 2.509137 2.782544 3.489520 1.505669 2.190699 7 H 3.181664 3.496088 4.088796 2.130690 2.549230 8 H 2.643721 2.469919 3.715067 2.139447 3.073230 9 C 3.597486 3.927794 4.468095 2.527196 2.814906 10 H 3.966181 4.533409 4.671304 2.749310 2.600057 11 H 3.543951 3.793730 4.343648 2.749331 3.109532 12 C 4.875566 5.003114 5.832742 3.862660 4.222111 13 H 5.027083 4.920854 6.051283 4.222111 4.801911 14 C 6.007327 6.234088 6.916510 4.875566 5.027083 15 H 6.234088 6.629696 7.043945 5.003114 4.920854 16 H 6.916510 7.043945 7.867266 5.832742 6.051283 6 7 8 9 10 6 C 0.000000 7 H 1.087928 0.000000 8 H 1.086549 1.748366 0.000000 9 C 1.545111 2.156080 2.165400 0.000000 10 H 2.165400 2.501533 3.058059 1.086549 0.000000 11 H 2.156080 3.045845 2.501533 1.087928 1.748366 12 C 2.527196 2.749331 2.749310 1.505669 2.139447 13 H 2.814906 3.109532 2.600057 2.190699 3.073230 14 C 3.597486 3.543951 3.966181 2.509137 2.643721 15 H 3.927794 3.793730 4.533409 2.782544 2.469919 16 H 4.468095 4.343648 4.671304 3.489520 3.715067 11 12 13 14 15 11 H 0.000000 12 C 2.130690 0.000000 13 H 2.549230 1.078436 0.000000 14 C 3.181664 1.316405 2.074029 0.000000 15 H 3.496088 2.098894 3.048083 1.075440 0.000000 16 H 4.088796 2.094309 2.420350 1.073691 1.818299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.994273 0.182665 0.151509 2 1 0 -3.057961 1.248530 0.279759 3 1 0 -3.903241 -0.360600 0.328862 4 6 0 -1.875335 -0.420370 -0.190904 5 1 0 -1.856757 -1.493881 -0.292165 6 6 0 -0.561943 0.265320 -0.458985 7 1 0 -0.272919 0.100970 -1.494862 8 1 0 -0.664555 1.338505 -0.323577 9 6 0 0.561943 -0.265320 0.458985 10 1 0 0.664555 -1.338505 0.323577 11 1 0 0.272919 -0.100969 1.494862 12 6 0 1.875335 0.420370 0.190904 13 1 0 1.856757 1.493881 0.292165 14 6 0 2.994273 -0.182665 -0.151509 15 1 0 3.057961 -1.248530 -0.279759 16 1 0 3.903241 0.360600 -0.328862 --------------------------------------------------------------------- Rotational constants (GHZ): 16.8481242 1.3424842 1.3195702 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7512936957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996314 0.085717 0.001581 0.002817 Ang= 9.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722294. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692174745 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000384129 -0.000432276 -0.001707694 2 1 0.001142514 0.000639465 0.001133951 3 1 0.000098308 0.000996879 0.000489156 4 6 -0.002393362 0.000800206 0.000173392 5 1 -0.000250634 -0.001387067 0.000157217 6 6 0.002625363 -0.004438631 0.001689008 7 1 -0.000180683 0.001157223 -0.000864486 8 1 -0.001039726 0.000611204 -0.000012372 9 6 -0.002625365 0.004438625 -0.001688994 10 1 0.001039723 -0.000611203 0.000012373 11 1 0.000180693 -0.001157221 0.000864487 12 6 0.002393359 -0.000800200 -0.000173415 13 1 0.000250634 0.001387062 -0.000157208 14 6 0.000384125 0.000432290 0.001707674 15 1 -0.001142513 -0.000639471 -0.001133942 16 1 -0.000098308 -0.000996885 -0.000489147 ------------------------------------------------------------------- Cartesian Forces: Max 0.004438631 RMS 0.001427761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002317636 RMS 0.000813542 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= -1.68D-03 DEPred=-1.94D-03 R= 8.65D-01 TightC=F SS= 1.41D+00 RLast= 9.89D-01 DXNew= 1.4270D+00 2.9657D+00 Trust test= 8.65D-01 RLast= 9.89D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.00237 0.00237 0.01265 0.01334 Eigenvalues --- 0.02681 0.02682 0.02721 0.02756 0.04006 Eigenvalues --- 0.04023 0.05330 0.05432 0.09078 0.09273 Eigenvalues --- 0.12696 0.12841 0.15977 0.16000 0.16000 Eigenvalues --- 0.16000 0.16006 0.16941 0.21443 0.21939 Eigenvalues --- 0.22000 0.23519 0.27659 0.28519 0.30872 Eigenvalues --- 0.37205 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37282 0.37825 Eigenvalues --- 0.53930 0.60637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11532044D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.29900 -0.29900 Iteration 1 RMS(Cart)= 0.07699622 RMS(Int)= 0.00211503 Iteration 2 RMS(Cart)= 0.00283412 RMS(Int)= 0.00003407 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.00003400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R2 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 R3 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R4 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R5 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R6 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R7 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R8 2.91984 0.00232 -0.00001 0.00676 0.00676 2.92659 R9 2.05328 -0.00089 0.00048 -0.00240 -0.00192 2.05136 R10 2.05589 -0.00090 0.00030 -0.00275 -0.00244 2.05344 R11 2.84530 0.00174 -0.00471 0.00737 0.00266 2.84796 R12 2.03795 -0.00085 0.00073 -0.00217 -0.00144 2.03651 R13 2.48764 -0.00132 0.00081 -0.00213 -0.00132 2.48632 R14 2.03229 -0.00054 0.00022 -0.00113 -0.00091 2.03138 R15 2.02898 -0.00011 0.00028 -0.00058 -0.00030 2.02868 A1 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 A2 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A3 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A4 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A5 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A6 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A7 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A8 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A9 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A10 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A11 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A12 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A13 1.91119 0.00024 0.00101 -0.00132 -0.00032 1.91087 A14 1.89712 -0.00055 -0.00005 -0.00524 -0.00527 1.89185 A15 1.95230 -0.00032 -0.00157 -0.00590 -0.00748 1.94481 A16 1.86812 0.00044 -0.00304 0.00991 0.00686 1.87497 A17 1.92329 -0.00037 0.00356 -0.00433 -0.00080 1.92249 A18 1.90972 0.00058 -0.00002 0.00759 0.00755 1.91727 A19 2.00598 0.00153 -0.00332 0.00927 0.00592 2.01190 A20 2.18847 -0.00144 0.00329 -0.00837 -0.00511 2.18336 A21 2.08871 -0.00009 0.00007 -0.00082 -0.00079 2.08792 A22 2.13574 -0.00126 0.00225 -0.00784 -0.00569 2.13005 A23 2.13031 -0.00049 0.00158 -0.00375 -0.00227 2.12804 A24 2.01711 0.00175 -0.00384 0.01179 0.00786 2.02497 D1 3.12454 0.00062 -0.00303 0.03422 0.03117 -3.12748 D2 -0.01029 0.00059 0.00523 0.01935 0.02460 0.01431 D3 -0.00844 0.00009 0.00003 0.00440 0.00441 -0.00403 D4 3.13992 0.00006 0.00830 -0.01047 -0.00216 3.13776 D5 -2.04362 -0.00062 -0.08881 -0.06133 -0.15015 -2.19377 D6 0.00591 0.00005 -0.09042 -0.04729 -0.13770 -0.13179 D7 2.13632 -0.00012 -0.08771 -0.05606 -0.14374 1.99257 D8 1.10445 -0.00064 -0.08086 -0.07555 -0.15644 0.94801 D9 -3.12920 0.00002 -0.08247 -0.06150 -0.14399 3.01000 D10 -0.99880 -0.00015 -0.07976 -0.07027 -0.15003 -1.14883 D11 1.00427 0.00052 -0.00417 0.01041 0.00624 1.01051 D12 -1.03102 0.00016 -0.00106 0.00224 0.00119 -1.02983 D13 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D14 -1.10630 0.00036 -0.00311 0.00817 0.00505 -1.10125 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 1.03102 -0.00016 0.00106 -0.00224 -0.00119 1.02983 D17 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D18 1.10630 -0.00036 0.00311 -0.00817 -0.00505 1.10125 D19 -1.00427 -0.00052 0.00417 -0.01041 -0.00624 -1.01051 D20 0.99880 0.00015 0.07976 0.07027 0.15003 1.14883 D21 -2.13632 0.00012 0.08771 0.05606 0.14374 -1.99257 D22 3.12920 -0.00002 0.08247 0.06150 0.14399 -3.01000 D23 -0.00591 -0.00005 0.09042 0.04729 0.13770 0.13179 D24 -1.10445 0.00064 0.08086 0.07555 0.15644 -0.94802 D25 2.04362 0.00062 0.08881 0.06133 0.15015 2.19377 D26 0.01029 -0.00059 -0.00523 -0.01935 -0.02460 -0.01431 D27 -3.13992 -0.00006 -0.00830 0.01047 0.00215 -3.13776 D28 -3.12454 -0.00062 0.00303 -0.03422 -0.03117 3.12748 D29 0.00844 -0.00009 -0.00003 -0.00440 -0.00441 0.00403 Item Value Threshold Converged? Maximum Force 0.002318 0.000450 NO RMS Force 0.000814 0.000300 NO Maximum Displacement 0.207000 0.001800 NO RMS Displacement 0.077211 0.001200 NO Predicted change in Energy=-3.346134D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.756107 1.886892 -0.215514 2 1 0 -4.273472 1.105787 -0.774511 3 1 0 -5.827426 1.838201 -0.166753 4 6 0 -4.074408 2.835383 0.390070 5 1 0 -4.597620 3.592344 0.950997 6 6 0 -2.573396 2.969379 0.373152 7 1 0 -2.195898 3.019365 1.390881 8 1 0 -2.125592 2.099628 -0.097367 9 6 0 -2.127984 4.249116 -0.376722 10 1 0 -2.575788 5.118867 0.093797 11 1 0 -2.505482 4.199129 -1.394451 12 6 0 -0.626971 4.383111 -0.393641 13 1 0 -0.103760 3.626151 -0.954568 14 6 0 0.054728 5.331603 0.211943 15 1 0 -0.427908 6.112707 0.770940 16 1 0 1.126046 5.380294 0.163183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074960 0.000000 3 H 1.073532 1.822243 0.000000 4 C 1.315706 2.094607 2.092247 0.000000 5 H 2.072301 3.043914 2.416363 1.077673 0.000000 6 C 2.506498 2.771346 3.487087 1.507077 2.195330 7 H 3.227642 3.559075 4.124242 2.136416 2.508001 8 H 2.641747 2.461632 3.711702 2.139350 3.072164 9 C 3.537389 3.826470 4.420687 2.524912 2.879807 10 H 3.910899 4.443073 4.626425 2.747351 2.674485 11 H 3.435353 3.616474 4.256353 2.739681 3.200994 12 C 4.828313 4.917609 5.794202 3.859338 4.266077 13 H 5.021510 4.875567 6.047956 4.266077 4.881301 14 C 5.932359 6.128941 6.851788 4.828313 5.021510 15 H 6.128941 6.499695 6.950214 4.917609 4.875567 16 H 6.851788 6.950214 7.810637 5.794202 6.047956 6 7 8 9 10 6 C 0.000000 7 H 1.086635 0.000000 8 H 1.085533 1.750926 0.000000 9 C 1.548687 2.154372 2.167567 0.000000 10 H 2.167567 2.496928 3.058599 1.085533 0.000000 11 H 2.154372 3.040684 2.496928 1.086635 1.750926 12 C 2.524912 2.739681 2.747351 1.507077 2.139350 13 H 2.879807 3.200994 2.674485 2.195330 3.072164 14 C 3.537389 3.435353 3.910899 2.506498 2.641747 15 H 3.826470 3.616473 4.443073 2.771346 2.461632 16 H 4.420687 4.256353 4.626425 3.487087 3.711702 11 12 13 14 15 11 H 0.000000 12 C 2.136416 0.000000 13 H 2.508001 1.077673 0.000000 14 C 3.227642 1.315706 2.072301 0.000000 15 H 3.559075 2.094607 3.043914 1.074960 0.000000 16 H 4.124242 2.092247 2.416363 1.073532 1.822243 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.954307 0.222505 0.144155 2 1 0 -2.976736 1.297180 0.133697 3 1 0 -3.875692 -0.265334 0.400153 4 6 0 -1.868335 -0.456010 -0.158111 5 1 0 -1.893087 -1.533349 -0.147775 6 6 0 -0.541624 0.153556 -0.531669 7 1 0 -0.208071 -0.244943 -1.485984 8 1 0 -0.642733 1.228347 -0.645611 9 6 0 0.541624 -0.153556 0.531669 10 1 0 0.642733 -1.228347 0.645611 11 1 0 0.208071 0.244943 1.485984 12 6 0 1.868335 0.456010 0.158111 13 1 0 1.893087 1.533349 0.147775 14 6 0 2.954307 -0.222505 -0.144155 15 1 0 2.976736 -1.297180 -0.133698 16 1 0 3.875692 0.265334 -0.400153 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9220200 1.3653890 1.3484932 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1938088026 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996212 0.086927 0.000968 0.002056 Ang= 9.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722238. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692458177 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000366774 -0.001437214 0.000108304 2 1 0.000419317 0.000550016 -0.000078525 3 1 0.000011709 0.000691902 -0.000335200 4 6 -0.000939849 0.000022184 0.001968650 5 1 -0.000053296 -0.000040688 -0.000852158 6 6 0.000996347 -0.002001140 0.000874264 7 1 -0.000364353 0.000176226 -0.000562178 8 1 -0.000489807 0.000382779 -0.000218359 9 6 -0.000996344 0.002001151 -0.000874288 10 1 0.000489808 -0.000382779 0.000218358 11 1 0.000364346 -0.000176227 0.000562178 12 6 0.000939852 -0.000022204 -0.001968613 13 1 0.000053294 0.000040698 0.000852143 14 6 0.000366778 0.001437188 -0.000108264 15 1 -0.000419318 -0.000550006 0.000078509 16 1 -0.000011711 -0.000691887 0.000335178 ------------------------------------------------------------------- Cartesian Forces: Max 0.002001151 RMS 0.000802421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002032725 RMS 0.000475286 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.83D-04 DEPred=-3.35D-04 R= 8.47D-01 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 2.4000D+00 1.5411D+00 Trust test= 8.47D-01 RLast= 5.14D-01 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00189 0.00237 0.00237 0.01261 0.01466 Eigenvalues --- 0.02669 0.02681 0.02682 0.03233 0.04055 Eigenvalues --- 0.04068 0.05319 0.05360 0.08985 0.09161 Eigenvalues --- 0.12638 0.12744 0.15465 0.16000 0.16000 Eigenvalues --- 0.16000 0.16005 0.16100 0.20764 0.21945 Eigenvalues --- 0.22000 0.23408 0.27467 0.28519 0.30069 Eigenvalues --- 0.36875 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37586 Eigenvalues --- 0.53930 0.60389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.48874346D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86287 0.14353 -0.00640 Iteration 1 RMS(Cart)= 0.00877882 RMS(Int)= 0.00010047 Iteration 2 RMS(Cart)= 0.00013975 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R2 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 R3 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R4 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R5 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R6 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R7 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R8 2.92659 0.00203 -0.00093 0.00669 0.00576 2.93235 R9 2.05136 -0.00041 0.00027 -0.00151 -0.00124 2.05012 R10 2.05344 -0.00064 0.00034 -0.00230 -0.00196 2.05148 R11 2.84796 0.00095 -0.00047 0.00442 0.00396 2.85192 R12 2.03651 -0.00045 0.00021 -0.00135 -0.00113 2.03537 R13 2.48632 0.00025 0.00020 0.00071 0.00091 2.48724 R14 2.03138 -0.00017 0.00013 -0.00047 -0.00034 2.03104 R15 2.02868 -0.00006 0.00005 -0.00038 -0.00033 2.02835 A1 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 A2 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A3 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A4 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A5 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A6 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A7 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A8 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A9 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A10 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A11 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A12 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A13 1.91087 -0.00009 0.00007 -0.00138 -0.00132 1.90956 A14 1.89185 -0.00017 0.00072 -0.00191 -0.00119 1.89066 A15 1.94481 0.00033 0.00099 -0.00220 -0.00121 1.94360 A16 1.87497 0.00027 -0.00101 0.00532 0.00432 1.87929 A17 1.92249 -0.00027 0.00019 -0.00220 -0.00201 1.92048 A18 1.91727 -0.00007 -0.00104 0.00265 0.00161 1.91888 A19 2.01190 0.00069 -0.00088 0.00516 0.00416 2.01606 A20 2.18336 -0.00084 0.00077 -0.00570 -0.00505 2.17831 A21 2.08792 0.00015 0.00011 0.00054 0.00053 2.08845 A22 2.13005 -0.00052 0.00083 -0.00404 -0.00326 2.12679 A23 2.12804 -0.00012 0.00034 -0.00155 -0.00125 2.12679 A24 2.02497 0.00065 -0.00116 0.00585 0.00464 2.02961 D1 -3.12748 -0.00057 -0.00434 -0.01681 -0.02114 3.13457 D2 0.01431 -0.00003 -0.00326 0.01205 0.00877 0.02308 D3 -0.00403 0.00030 -0.00060 0.00120 0.00061 -0.00342 D4 3.13776 0.00084 0.00047 0.03005 0.03051 -3.11491 D5 -2.19377 -0.00025 0.01869 -0.03027 -0.01159 -2.20536 D6 -0.13179 -0.00012 0.01695 -0.02347 -0.00653 -0.13832 D7 1.99257 -0.00020 0.01783 -0.02822 -0.01039 1.98218 D8 0.94801 0.00027 0.01972 -0.00253 0.01720 0.96521 D9 3.01000 0.00039 0.01798 0.00427 0.02226 3.03225 D10 -1.14883 0.00031 0.01887 -0.00047 0.01840 -1.13043 D11 1.01051 0.00018 -0.00095 0.00518 0.00424 1.01475 D12 -1.02983 0.00001 -0.00019 0.00066 0.00047 -1.02936 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.10125 0.00018 -0.00076 0.00452 0.00376 -1.09749 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02983 -0.00001 0.00019 -0.00066 -0.00047 1.02936 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.10125 -0.00018 0.00076 -0.00452 -0.00376 1.09749 D19 -1.01051 -0.00018 0.00095 -0.00518 -0.00424 -1.01475 D20 1.14883 -0.00031 -0.01887 0.00048 -0.01840 1.13043 D21 -1.99257 0.00020 -0.01783 0.02822 0.01039 -1.98218 D22 -3.01000 -0.00039 -0.01798 -0.00427 -0.02226 -3.03225 D23 0.13179 0.00012 -0.01695 0.02347 0.00653 0.13832 D24 -0.94802 -0.00027 -0.01972 0.00253 -0.01720 -0.96521 D25 2.19377 0.00025 -0.01869 0.03027 0.01159 2.20536 D26 -0.01431 0.00003 0.00326 -0.01205 -0.00877 -0.02308 D27 -3.13776 -0.00084 -0.00047 -0.03005 -0.03051 3.11491 D28 3.12748 0.00057 0.00434 0.01681 0.02113 -3.13457 D29 0.00403 -0.00030 0.00060 -0.00120 -0.00061 0.00342 Item Value Threshold Converged? Maximum Force 0.002033 0.000450 NO RMS Force 0.000475 0.000300 NO Maximum Displacement 0.024451 0.001800 NO RMS Displacement 0.008839 0.001200 NO Predicted change in Energy=-9.020826D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.752324 1.885750 -0.210268 2 1 0 -4.264553 1.109620 -0.771386 3 1 0 -5.824582 1.848054 -0.179692 4 6 0 -4.072758 2.832120 0.402046 5 1 0 -4.598229 3.596623 0.949311 6 6 0 -2.569944 2.967989 0.375952 7 1 0 -2.185241 3.020621 1.389734 8 1 0 -2.126463 2.099795 -0.099994 9 6 0 -2.131436 4.250505 -0.379523 10 1 0 -2.574917 5.118700 0.096424 11 1 0 -2.516139 4.197874 -1.393305 12 6 0 -0.628621 4.386375 -0.405616 13 1 0 -0.103151 3.621871 -0.952881 14 6 0 0.050944 5.332745 0.206698 15 1 0 -0.436827 6.108875 0.767815 16 1 0 1.123202 5.370440 0.176121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074779 0.000000 3 H 1.073356 1.824576 0.000000 4 C 1.316189 2.093020 2.091815 0.000000 5 H 2.072548 3.042585 2.415798 1.077072 0.000000 6 C 2.505530 2.764349 3.486497 1.509170 2.199514 7 H 3.230767 3.556108 4.133136 2.138641 2.519576 8 H 2.636877 2.450029 3.707534 2.139255 3.074275 9 C 3.534086 3.816924 4.410332 2.528122 2.877226 10 H 3.909876 4.436292 4.618840 2.750524 2.671690 11 H 3.427246 3.602922 4.235599 2.740735 3.191308 12 C 4.826615 4.908249 5.787237 3.863950 4.268175 13 H 5.018008 4.864321 6.039787 4.268175 4.881056 14 C 5.926805 6.116776 6.842088 4.826615 5.018008 15 H 6.116776 6.481757 6.933993 4.908249 4.864321 16 H 6.842088 6.933993 7.797788 5.787238 6.039787 6 7 8 9 10 6 C 0.000000 7 H 1.085596 0.000000 8 H 1.084879 1.752332 0.000000 9 C 1.551734 2.155407 2.168805 0.000000 10 H 2.168805 2.495282 3.058346 1.084879 0.000000 11 H 2.155407 3.039855 2.495282 1.085596 1.752332 12 C 2.528122 2.740735 2.750524 1.509170 2.139255 13 H 2.877226 3.191308 2.671690 2.199514 3.074275 14 C 3.534086 3.427246 3.909876 2.505530 2.636877 15 H 3.816924 3.602922 4.436292 2.764349 2.450029 16 H 4.410332 4.235599 4.618840 3.486497 3.707534 11 12 13 14 15 11 H 0.000000 12 C 2.138641 0.000000 13 H 2.519576 1.077072 0.000000 14 C 3.230767 1.316189 2.072548 0.000000 15 H 3.556108 2.093020 3.042585 1.074779 0.000000 16 H 4.133136 2.091815 2.415798 1.073356 1.824576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.951443 0.223958 0.143457 2 1 0 -2.966315 1.298592 0.133900 3 1 0 -3.867097 -0.261666 0.422459 4 6 0 -1.869413 -0.458581 -0.165907 5 1 0 -1.892253 -1.535059 -0.138383 6 6 0 -0.540491 0.154145 -0.534863 7 1 0 -0.201470 -0.242371 -1.486892 8 1 0 -0.643983 1.228587 -0.643606 9 6 0 0.540491 -0.154145 0.534863 10 1 0 0.643983 -1.228587 0.643606 11 1 0 0.201469 0.242371 1.486892 12 6 0 1.869413 0.458581 0.165907 13 1 0 1.892253 1.535059 0.138384 14 6 0 2.951443 -0.223958 -0.143457 15 1 0 2.966315 -1.298592 -0.133900 16 1 0 3.867097 0.261666 -0.422459 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7947185 1.3670196 1.3503300 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.1578609769 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.23D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000040 0.000133 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722348. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692520657 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017503 0.000152723 -0.000315151 2 1 0.000028850 -0.000019510 0.000228860 3 1 -0.000013702 -0.000174389 0.000259191 4 6 0.000020917 0.000491199 -0.000828977 5 1 0.000103524 -0.000225466 0.000196975 6 6 0.000045565 -0.000728832 0.000834328 7 1 0.000066208 -0.000033829 -0.000036573 8 1 -0.000172735 0.000024102 -0.000020192 9 6 -0.000045568 0.000728826 -0.000834316 10 1 0.000172735 -0.000024102 0.000020192 11 1 -0.000066204 0.000033829 0.000036573 12 6 -0.000020918 -0.000491182 0.000828950 13 1 -0.000103523 0.000225459 -0.000196963 14 6 -0.000017505 -0.000152715 0.000315138 15 1 -0.000028850 0.000019504 -0.000228851 16 1 0.000013702 0.000174384 -0.000259184 ------------------------------------------------------------------- Cartesian Forces: Max 0.000834328 RMS 0.000327274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000552704 RMS 0.000150748 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= -6.25D-05 DEPred=-9.02D-05 R= 6.93D-01 TightC=F SS= 1.41D+00 RLast= 7.81D-02 DXNew= 2.5918D+00 2.3427D-01 Trust test= 6.93D-01 RLast= 7.81D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00237 0.00237 0.01261 0.01676 Eigenvalues --- 0.02673 0.02681 0.02681 0.03882 0.04087 Eigenvalues --- 0.04161 0.05143 0.05370 0.08963 0.09115 Eigenvalues --- 0.12424 0.12623 0.14447 0.15996 0.16000 Eigenvalues --- 0.16000 0.16016 0.16044 0.20361 0.21954 Eigenvalues --- 0.22001 0.23399 0.27731 0.28519 0.28904 Eigenvalues --- 0.36559 0.37227 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37245 0.37530 Eigenvalues --- 0.53930 0.60245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.94967530D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75795 0.28975 -0.14796 0.10026 Iteration 1 RMS(Cart)= 0.01253628 RMS(Int)= 0.00005914 Iteration 2 RMS(Cart)= 0.00008711 RMS(Int)= 0.00001257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R2 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 R3 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R4 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R5 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R6 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R7 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R8 2.93235 0.00055 -0.00107 0.00290 0.00183 2.93418 R9 2.05012 -0.00008 0.00005 -0.00030 -0.00025 2.04987 R10 2.05148 -0.00001 0.00026 -0.00036 -0.00010 2.05138 R11 2.85192 -0.00018 0.00075 -0.00066 0.00009 2.85201 R12 2.03537 -0.00011 -0.00004 -0.00032 -0.00036 2.03502 R13 2.48724 -0.00007 -0.00056 0.00068 0.00012 2.48736 R14 2.03104 -0.00009 -0.00003 -0.00021 -0.00024 2.03079 R15 2.02835 0.00003 -0.00003 0.00008 0.00005 2.02840 A1 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 A2 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A3 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A4 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A5 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A6 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A7 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A8 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A9 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A10 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A11 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A12 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A13 1.90956 0.00013 -0.00003 0.00020 0.00016 1.90971 A14 1.89066 0.00004 0.00005 0.00092 0.00098 1.89164 A15 1.94360 -0.00023 0.00046 -0.00044 0.00002 1.94362 A16 1.87929 -0.00002 0.00030 0.00007 0.00038 1.87967 A17 1.92048 -0.00006 -0.00074 -0.00106 -0.00180 1.91867 A18 1.91888 0.00015 -0.00003 0.00035 0.00033 1.91920 A19 2.01606 -0.00002 0.00039 -0.00016 0.00027 2.01633 A20 2.17831 -0.00003 -0.00013 -0.00028 -0.00036 2.17795 A21 2.08845 0.00006 -0.00019 0.00047 0.00032 2.08877 A22 2.12679 -0.00009 -0.00024 -0.00042 -0.00064 2.12615 A23 2.12679 0.00004 -0.00033 0.00047 0.00015 2.12693 A24 2.02961 0.00005 0.00054 -0.00005 0.00050 2.03010 D1 3.13457 0.00032 0.00762 -0.00052 0.00711 -3.14151 D2 0.02308 0.00003 -0.00270 -0.00201 -0.00471 0.01837 D3 -0.00342 -0.00013 0.00005 0.00059 0.00065 -0.00277 D4 -3.11491 -0.00041 -0.01027 -0.00090 -0.01117 -3.12608 D5 -2.20536 0.00015 0.02542 0.00111 0.02653 -2.17883 D6 -0.13832 0.00018 0.02533 0.00076 0.02609 -0.11223 D7 1.98218 0.00015 0.02507 0.00000 0.02507 2.00725 D8 0.96521 -0.00012 0.01549 -0.00034 0.01515 0.98036 D9 3.03225 -0.00009 0.01540 -0.00068 0.01471 3.04697 D10 -1.13043 -0.00012 0.01513 -0.00144 0.01370 -1.11674 D11 1.01475 0.00014 0.00067 0.00148 0.00215 1.01690 D12 -1.02936 0.00007 0.00030 0.00076 0.00106 -1.02830 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09749 0.00007 0.00037 0.00072 0.00109 -1.09640 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02936 -0.00007 -0.00030 -0.00076 -0.00106 1.02830 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09749 -0.00007 -0.00037 -0.00072 -0.00109 1.09640 D19 -1.01475 -0.00014 -0.00067 -0.00148 -0.00215 -1.01690 D20 1.13043 0.00012 -0.01513 0.00144 -0.01370 1.11674 D21 -1.98218 -0.00015 -0.02507 0.00000 -0.02507 -2.00725 D22 -3.03225 0.00009 -0.01540 0.00068 -0.01471 -3.04697 D23 0.13832 -0.00018 -0.02533 -0.00076 -0.02609 0.11223 D24 -0.96521 0.00012 -0.01549 0.00034 -0.01515 -0.98036 D25 2.20536 -0.00015 -0.02542 -0.00111 -0.02653 2.17883 D26 -0.02308 -0.00003 0.00270 0.00201 0.00471 -0.01837 D27 3.11491 0.00041 0.01027 0.00090 0.01117 3.12608 D28 -3.13457 -0.00032 -0.00762 0.00052 -0.00711 3.14151 D29 0.00342 0.00013 -0.00005 -0.00059 -0.00065 0.00277 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.030750 0.001800 NO RMS Displacement 0.012525 0.001200 NO Predicted change in Energy=-1.468060D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.756517 1.880634 -0.208450 2 1 0 -4.268619 1.097486 -0.759366 3 1 0 -5.828574 1.840797 -0.173009 4 6 0 -4.076367 2.834114 0.392213 5 1 0 -4.600739 3.602190 0.935143 6 6 0 -2.572979 2.964681 0.369486 7 1 0 -2.189042 3.004349 1.384090 8 1 0 -2.133943 2.099473 -0.115625 9 6 0 -2.128401 4.253814 -0.373057 10 1 0 -2.567437 5.119022 0.112054 11 1 0 -2.512338 4.214146 -1.387661 12 6 0 -0.625013 4.384380 -0.395784 13 1 0 -0.100641 3.616305 -0.938714 14 6 0 0.055137 5.337861 0.204879 15 1 0 -0.432760 6.121008 0.755796 16 1 0 1.127194 5.377697 0.169439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074650 0.000000 3 H 1.073382 1.824770 0.000000 4 C 1.316254 2.092600 2.091981 0.000000 5 H 2.072638 3.042237 2.416213 1.076884 0.000000 6 C 2.505396 2.763317 3.486591 1.509219 2.199590 7 H 3.223484 3.543328 4.126089 2.138877 2.524926 8 H 2.633325 2.444427 3.704120 2.137898 3.073655 9 C 3.544866 3.833037 4.421985 2.528983 2.872013 10 H 3.921983 4.452656 4.632821 2.752483 2.666941 11 H 3.445600 3.632196 4.255065 2.742011 3.182975 12 C 4.834581 4.920542 5.796248 3.864727 4.264926 13 H 5.022253 4.873260 6.045490 4.264926 4.874672 14 C 5.939299 6.132326 6.854948 4.834581 5.022253 15 H 6.132326 6.499639 6.949654 4.920542 4.873260 16 H 6.854948 6.949654 7.810867 5.796248 6.045490 6 7 8 9 10 6 C 0.000000 7 H 1.085543 0.000000 8 H 1.084744 1.752422 0.000000 9 C 1.552702 2.156944 2.169674 0.000000 10 H 2.169674 2.496617 3.058991 1.084744 0.000000 11 H 2.156944 3.041502 2.496617 1.085543 1.752422 12 C 2.528983 2.742011 2.752483 1.509219 2.137898 13 H 2.872013 3.182975 2.666941 2.199590 3.073655 14 C 3.544866 3.445599 3.921983 2.505396 2.633325 15 H 3.833037 3.632195 4.452656 2.763317 2.444427 16 H 4.421985 4.255065 4.632821 3.486591 3.704120 11 12 13 14 15 11 H 0.000000 12 C 2.138877 0.000000 13 H 2.524926 1.076884 0.000000 14 C 3.223484 1.316254 2.072638 0.000000 15 H 3.543328 2.092600 3.042237 1.074650 0.000000 16 H 4.126089 2.091981 2.416213 1.073382 1.824770 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.958021 0.217310 0.147325 2 1 0 -2.977738 1.291691 0.161055 3 1 0 -3.874369 -0.278775 0.404923 4 6 0 -1.870761 -0.452826 -0.170966 5 1 0 -1.889698 -1.529540 -0.173657 6 6 0 -0.544782 0.175225 -0.524623 7 1 0 -0.212950 -0.181113 -1.494836 8 1 0 -0.651189 1.252883 -0.587872 9 6 0 0.544782 -0.175225 0.524623 10 1 0 0.651189 -1.252883 0.587872 11 1 0 0.212950 0.181113 1.494836 12 6 0 1.870761 0.452826 0.170966 13 1 0 1.889698 1.529540 0.173657 14 6 0 2.958021 -0.217310 -0.147325 15 1 0 2.977738 -1.291691 -0.161055 16 1 0 3.874369 0.278775 -0.404923 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9364504 1.3627371 1.3452940 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0628338887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999873 -0.015911 -0.000239 -0.000295 Ang= -1.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692534466 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051774 0.000149310 0.000027491 2 1 -0.000012593 -0.000004942 0.000004639 3 1 0.000005746 -0.000018549 0.000013178 4 6 0.000093551 -0.000146771 -0.000105117 5 1 0.000013014 0.000027828 0.000033045 6 6 -0.000231473 -0.000090253 -0.000012884 7 1 0.000021289 0.000087827 0.000011773 8 1 0.000036267 0.000005632 -0.000021137 9 6 0.000231473 0.000090254 0.000012886 10 1 -0.000036268 -0.000005633 0.000021137 11 1 -0.000021288 -0.000087826 -0.000011773 12 6 -0.000093551 0.000146768 0.000105119 13 1 -0.000013014 -0.000027828 -0.000033046 14 6 -0.000051774 -0.000149306 -0.000027497 15 1 0.000012593 0.000004941 -0.000004638 16 1 -0.000005746 0.000018547 -0.000013175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231473 RMS 0.000076880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151907 RMS 0.000044177 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= -1.38D-05 DEPred=-1.47D-05 R= 9.41D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 2.5918D+00 2.2685D-01 Trust test= 9.41D-01 RLast= 7.56D-02 DXMaxT set to 1.54D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00237 0.01260 0.01705 Eigenvalues --- 0.02681 0.02681 0.02688 0.03886 0.04088 Eigenvalues --- 0.04479 0.05135 0.05368 0.08965 0.09126 Eigenvalues --- 0.12623 0.12666 0.15258 0.15958 0.15998 Eigenvalues --- 0.16000 0.16000 0.16111 0.20766 0.21955 Eigenvalues --- 0.22000 0.23490 0.27421 0.28519 0.28974 Eigenvalues --- 0.36659 0.37226 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37245 0.37564 Eigenvalues --- 0.53930 0.60267 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-3.18222339D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83867 0.11383 0.06681 -0.02055 0.00124 Iteration 1 RMS(Cart)= 0.00325356 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R2 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 R3 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R4 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R5 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R6 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R7 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R8 2.93418 -0.00003 -0.00044 0.00053 0.00009 2.93427 R9 2.04987 0.00002 0.00006 -0.00001 0.00005 2.04992 R10 2.05138 0.00002 0.00006 -0.00003 0.00003 2.05141 R11 2.85201 -0.00015 -0.00013 -0.00045 -0.00058 2.85143 R12 2.03502 0.00003 0.00008 -0.00001 0.00007 2.03509 R13 2.48736 -0.00014 -0.00009 -0.00014 -0.00023 2.48713 R14 2.03079 0.00000 0.00004 -0.00004 -0.00001 2.03079 R15 2.02840 0.00000 0.00000 0.00000 0.00000 2.02840 A1 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 A2 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A3 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A4 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A5 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A6 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A7 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A8 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A9 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A10 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A11 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A12 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A13 1.90971 -0.00002 0.00003 -0.00014 -0.00011 1.90960 A14 1.89164 -0.00005 -0.00020 -0.00047 -0.00067 1.89097 A15 1.94362 0.00000 -0.00008 -0.00013 -0.00022 1.94340 A16 1.87967 0.00002 -0.00012 0.00043 0.00031 1.87998 A17 1.91867 0.00003 0.00036 0.00015 0.00051 1.91918 A18 1.91920 0.00002 0.00002 0.00016 0.00018 1.91938 A19 2.01633 -0.00007 -0.00011 -0.00025 -0.00036 2.01597 A20 2.17795 0.00007 0.00019 0.00013 0.00032 2.17827 A21 2.08877 0.00000 -0.00009 0.00012 0.00003 2.08880 A22 2.12615 0.00001 0.00014 -0.00008 0.00006 2.12621 A23 2.12693 0.00000 -0.00001 0.00007 0.00005 2.12699 A24 2.03010 -0.00001 -0.00013 0.00001 -0.00012 2.02998 D1 -3.14151 0.00000 0.00047 -0.00037 0.00010 -3.14141 D2 0.01837 0.00001 0.00080 -0.00010 0.00069 0.01906 D3 -0.00277 -0.00002 -0.00005 -0.00049 -0.00054 -0.00331 D4 -3.12608 -0.00002 0.00028 -0.00022 0.00006 -3.12603 D5 -2.17883 -0.00005 -0.00626 -0.00051 -0.00677 -2.18560 D6 -0.11223 0.00001 -0.00618 0.00021 -0.00597 -0.11820 D7 2.00725 0.00000 -0.00596 0.00006 -0.00591 2.00135 D8 0.98036 -0.00005 -0.00594 -0.00025 -0.00620 0.97417 D9 3.04697 0.00001 -0.00587 0.00047 -0.00540 3.04157 D10 -1.11674 0.00000 -0.00565 0.00031 -0.00533 -1.12207 D11 1.01690 -0.00002 -0.00041 -0.00001 -0.00042 1.01648 D12 -1.02830 -0.00001 -0.00017 -0.00019 -0.00035 -1.02865 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09640 -0.00001 -0.00024 0.00018 -0.00007 -1.09646 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02830 0.00001 0.00017 0.00019 0.00035 1.02865 D17 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09640 0.00001 0.00024 -0.00018 0.00007 1.09646 D19 -1.01690 0.00002 0.00041 0.00001 0.00042 -1.01648 D20 1.11674 0.00000 0.00565 -0.00031 0.00533 1.12207 D21 -2.00725 0.00000 0.00596 -0.00006 0.00591 -2.00135 D22 -3.04697 -0.00001 0.00587 -0.00047 0.00540 -3.04157 D23 0.11223 -0.00001 0.00618 -0.00021 0.00597 0.11820 D24 -0.98036 0.00005 0.00594 0.00025 0.00620 -0.97417 D25 2.17883 0.00005 0.00626 0.00051 0.00677 2.18560 D26 -0.01837 -0.00001 -0.00080 0.00010 -0.00069 -0.01906 D27 3.12608 0.00002 -0.00028 0.00022 -0.00006 3.12603 D28 3.14151 0.00000 -0.00047 0.00037 -0.00010 3.14141 D29 0.00277 0.00002 0.00005 0.00049 0.00054 0.00331 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.008621 0.001800 NO RMS Displacement 0.003254 0.001200 NO Predicted change in Energy=-8.078692D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.755540 1.882304 -0.209512 2 1 0 -4.267683 1.100731 -0.762687 3 1 0 -5.827567 1.841993 -0.173778 4 6 0 -4.075476 2.833953 0.393878 5 1 0 -4.599852 3.600447 0.939113 6 6 0 -2.572476 2.965443 0.371157 7 1 0 -2.188688 3.008911 1.385680 8 1 0 -2.132230 2.099429 -0.111469 9 6 0 -2.128904 4.253052 -0.374728 10 1 0 -2.569150 5.119066 0.107898 11 1 0 -2.512691 4.209584 -1.389250 12 6 0 -0.625904 4.384541 -0.397448 13 1 0 -0.101528 3.618048 -0.942684 14 6 0 0.054160 5.336190 0.205941 15 1 0 -0.433697 6.117763 0.759117 16 1 0 1.126188 5.376501 0.170208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091899 0.000000 5 H 2.072580 3.042209 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 3.225307 3.546667 4.127353 2.138749 2.522508 8 H 2.634105 2.445740 3.704818 2.138014 3.073424 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251030 2.741204 3.185681 12 C 4.832225 4.917252 5.794125 3.863944 4.265380 13 H 5.020973 4.870948 6.044263 4.265380 4.876104 14 C 5.935919 6.128269 6.851884 4.832225 5.020973 15 H 6.128269 6.495071 6.945959 4.917252 4.870948 16 H 6.851884 6.945959 7.808059 5.794125 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552751 2.156500 2.169656 0.000000 10 H 2.169656 2.496043 3.058959 1.084769 0.000000 11 H 2.156500 3.040860 2.496043 1.085559 1.752655 12 C 2.528584 2.741204 2.751825 1.508912 2.138014 13 H 2.873614 3.185681 2.668497 2.199104 3.073424 14 C 3.542168 3.440695 3.918887 2.505221 2.634105 15 H 3.829101 3.624575 4.448589 2.763418 2.445740 16 H 4.419694 4.251030 4.629885 3.486361 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225306 1.316131 2.072580 0.000000 15 H 3.546667 2.092521 3.042209 1.074646 0.000000 16 H 4.127353 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 0.218949 0.146530 2 1 0 -2.974881 1.293409 0.153823 3 1 0 -3.872959 -0.274552 0.407748 4 6 0 -1.870200 -0.454176 -0.169087 5 1 0 -1.890260 -1.530906 -0.165356 6 6 0 -0.543872 0.169748 -0.527397 7 1 0 -0.210047 -0.197587 -1.492832 8 1 0 -0.649511 1.246742 -0.602559 9 6 0 0.543872 -0.169748 0.527397 10 1 0 0.649511 -1.246742 0.602559 11 1 0 0.210047 0.197587 1.492832 12 6 0 1.870200 0.454176 0.169087 13 1 0 1.890260 1.530906 0.165356 14 6 0 2.956243 -0.218949 -0.146530 15 1 0 2.974881 -1.293409 -0.153823 16 1 0 3.872959 0.274552 -0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053289 1.3639168 1.3466842 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0977082432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\dsb113\Year 3 Labs\Transition States\Anti 2\React_Anti2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004163 0.000056 0.000067 Ang= 0.48 deg. Keep R1 ints in memory in canonical form, NReq=4722208. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692535279 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022746 -0.000014177 0.000002977 2 1 0.000000700 -0.000006112 -0.000002230 3 1 0.000002237 0.000002644 -0.000006717 4 6 0.000023014 0.000015220 -0.000003237 5 1 -0.000004160 0.000001594 0.000009286 6 6 -0.000044115 -0.000054335 0.000039630 7 1 0.000003445 -0.000000457 -0.000001380 8 1 0.000013344 0.000014677 -0.000001388 9 6 0.000044115 0.000054334 -0.000039631 10 1 -0.000013343 -0.000014677 0.000001388 11 1 -0.000003446 0.000000457 0.000001380 12 6 -0.000023014 -0.000015218 0.000003237 13 1 0.000004160 -0.000001595 -0.000009285 14 6 0.000022746 0.000014174 -0.000002974 15 1 -0.000000700 0.000006113 0.000002229 16 1 -0.000002237 -0.000002643 0.000006716 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054335 RMS 0.000018911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059775 RMS 0.000010275 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= -8.13D-07 DEPred=-8.08D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 2.07D-02 DXMaxT set to 1.54D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00207 0.00237 0.00237 0.01260 0.01707 Eigenvalues --- 0.02681 0.02681 0.02716 0.03905 0.04090 Eigenvalues --- 0.04490 0.05156 0.05370 0.08706 0.08961 Eigenvalues --- 0.12621 0.12755 0.15307 0.15970 0.15998 Eigenvalues --- 0.16000 0.16000 0.16138 0.20624 0.21955 Eigenvalues --- 0.22000 0.23418 0.26826 0.28519 0.30074 Eigenvalues --- 0.36641 0.37220 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37263 0.37555 Eigenvalues --- 0.53930 0.61288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.52205532D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99728 0.00088 0.00207 0.00117 -0.00141 Iteration 1 RMS(Cart)= 0.00017135 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R2 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 R3 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R4 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R5 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R8 2.93427 0.00006 0.00001 0.00023 0.00024 2.93451 R9 2.04992 -0.00001 0.00000 -0.00001 -0.00002 2.04990 R10 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R11 2.85143 0.00000 0.00001 -0.00002 -0.00002 2.85141 R12 2.03509 0.00001 0.00000 0.00002 0.00002 2.03511 R13 2.48713 0.00003 0.00000 0.00004 0.00004 2.48717 R14 2.03079 0.00001 0.00000 0.00001 0.00001 2.03080 R15 2.02840 0.00000 0.00000 -0.00001 -0.00001 2.02839 A1 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 A2 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A3 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A4 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A5 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A6 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A7 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A8 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A9 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A10 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A11 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A12 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A13 1.90960 -0.00002 0.00000 -0.00014 -0.00014 1.90946 A14 1.89097 0.00000 -0.00001 -0.00003 -0.00004 1.89093 A15 1.94340 0.00000 -0.00001 0.00001 0.00000 1.94340 A16 1.87998 0.00000 0.00001 -0.00002 -0.00001 1.87997 A17 1.91918 0.00001 0.00000 0.00014 0.00014 1.91933 A18 1.91938 0.00000 0.00001 0.00003 0.00004 1.91943 A19 2.01597 -0.00001 0.00001 -0.00004 -0.00003 2.01594 A20 2.17827 0.00001 -0.00001 0.00008 0.00007 2.17834 A21 2.08880 -0.00001 0.00000 -0.00003 -0.00003 2.08877 A22 2.12621 0.00000 -0.00001 0.00001 0.00001 2.12621 A23 2.12699 0.00000 0.00000 0.00001 0.00001 2.12699 A24 2.02998 0.00000 0.00001 -0.00002 -0.00001 2.02997 D1 -3.14141 0.00000 0.00003 0.00013 0.00015 -3.14126 D2 0.01906 0.00000 0.00004 -0.00002 0.00002 0.01908 D3 -0.00331 0.00001 0.00001 0.00028 0.00028 -0.00303 D4 -3.12603 0.00001 0.00002 0.00013 0.00015 -3.12588 D5 -2.18560 0.00000 -0.00025 -0.00002 -0.00027 -2.18587 D6 -0.11820 0.00001 -0.00023 0.00006 -0.00017 -0.11836 D7 2.00135 0.00000 -0.00024 -0.00001 -0.00025 2.00110 D8 0.97417 0.00000 -0.00023 -0.00017 -0.00040 0.97377 D9 3.04157 0.00000 -0.00021 -0.00008 -0.00029 3.04128 D10 -1.12207 0.00000 -0.00022 -0.00016 -0.00038 -1.12245 D11 1.01648 -0.00001 0.00001 -0.00009 -0.00008 1.01639 D12 -1.02865 0.00000 0.00000 0.00003 0.00003 -1.02863 D13 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.09646 -0.00001 0.00001 -0.00012 -0.00011 -1.09657 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 1.02865 0.00000 0.00000 -0.00003 -0.00003 1.02863 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 1.09646 0.00001 -0.00001 0.00012 0.00011 1.09657 D19 -1.01648 0.00001 -0.00001 0.00009 0.00008 -1.01639 D20 1.12207 0.00000 0.00022 0.00016 0.00038 1.12245 D21 -2.00135 0.00000 0.00024 0.00001 0.00025 -2.00110 D22 -3.04157 0.00000 0.00021 0.00008 0.00029 -3.04128 D23 0.11820 -0.00001 0.00023 -0.00006 0.00017 0.11836 D24 -0.97417 0.00000 0.00023 0.00017 0.00040 -0.97377 D25 2.18560 0.00000 0.00025 0.00002 0.00027 2.18587 D26 -0.01906 0.00000 -0.00004 0.00002 -0.00002 -0.01908 D27 3.12603 -0.00001 -0.00002 -0.00013 -0.00015 3.12588 D28 3.14141 0.00000 -0.00003 -0.00013 -0.00015 3.14126 D29 0.00331 -0.00001 -0.00001 -0.00028 -0.00028 0.00303 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000482 0.001800 YES RMS Displacement 0.000171 0.001200 YES Predicted change in Energy=-2.036956D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0001 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3161 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3095 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8227 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8675 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6797 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8058 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5065 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9726 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9612 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.3488 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.715 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3445 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4122 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4122 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3445 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.3488 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.715 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9612 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9726 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5065 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8058 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6797 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8227 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8675 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9897 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0921 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1899 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1081 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2257 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7722 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6688 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.8156 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2692 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.2899 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.2398 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.9374 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 180.0 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8228 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 180.0 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9374 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8228 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2899 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6688 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.2691 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7722 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8156 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.2257 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0921 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.1081 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 179.9897 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1899 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.755540 1.882304 -0.209512 2 1 0 -4.267683 1.100731 -0.762687 3 1 0 -5.827567 1.841993 -0.173778 4 6 0 -4.075476 2.833953 0.393878 5 1 0 -4.599852 3.600447 0.939113 6 6 0 -2.572476 2.965443 0.371157 7 1 0 -2.188688 3.008911 1.385680 8 1 0 -2.132230 2.099429 -0.111469 9 6 0 -2.128904 4.253052 -0.374728 10 1 0 -2.569150 5.119066 0.107898 11 1 0 -2.512691 4.209584 -1.389250 12 6 0 -0.625904 4.384541 -0.397448 13 1 0 -0.101528 3.618048 -0.942684 14 6 0 0.054160 5.336190 0.205941 15 1 0 -0.433697 6.117763 0.759117 16 1 0 1.126188 5.376501 0.170208 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074646 0.000000 3 H 1.073380 1.824698 0.000000 4 C 1.316131 2.092521 2.091899 0.000000 5 H 2.072580 3.042209 2.416189 1.076924 0.000000 6 C 2.505221 2.763418 3.486361 1.508912 2.199104 7 H 3.225307 3.546667 4.127353 2.138749 2.522508 8 H 2.634105 2.445740 3.704818 2.138014 3.073424 9 C 3.542168 3.829101 4.419694 2.528584 2.873614 10 H 3.918887 4.448589 4.629885 2.751825 2.668497 11 H 3.440695 3.624575 4.251030 2.741204 3.185681 12 C 4.832225 4.917252 5.794125 3.863944 4.265380 13 H 5.020973 4.870948 6.044263 4.265380 4.876104 14 C 5.935919 6.128269 6.851884 4.832225 5.020973 15 H 6.128269 6.495071 6.945959 4.917252 4.870948 16 H 6.851884 6.945959 7.808059 5.794125 6.044263 6 7 8 9 10 6 C 0.000000 7 H 1.085559 0.000000 8 H 1.084769 1.752655 0.000000 9 C 1.552751 2.156500 2.169656 0.000000 10 H 2.169656 2.496043 3.058959 1.084769 0.000000 11 H 2.156500 3.040860 2.496043 1.085559 1.752655 12 C 2.528584 2.741204 2.751825 1.508912 2.138014 13 H 2.873614 3.185681 2.668497 2.199104 3.073424 14 C 3.542168 3.440695 3.918887 2.505221 2.634105 15 H 3.829101 3.624575 4.448589 2.763418 2.445740 16 H 4.419694 4.251030 4.629885 3.486361 3.704818 11 12 13 14 15 11 H 0.000000 12 C 2.138749 0.000000 13 H 2.522508 1.076924 0.000000 14 C 3.225306 1.316131 2.072580 0.000000 15 H 3.546667 2.092521 3.042209 1.074646 0.000000 16 H 4.127353 2.091899 2.416189 1.073380 1.824698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.956243 0.218949 0.146530 2 1 0 -2.974881 1.293409 0.153823 3 1 0 -3.872959 -0.274552 0.407748 4 6 0 -1.870200 -0.454176 -0.169087 5 1 0 -1.890260 -1.530906 -0.165356 6 6 0 -0.543872 0.169748 -0.527397 7 1 0 -0.210047 -0.197587 -1.492832 8 1 0 -0.649511 1.246742 -0.602559 9 6 0 0.543872 -0.169748 0.527397 10 1 0 0.649511 -1.246742 0.602559 11 1 0 0.210047 0.197587 1.492832 12 6 0 1.870200 0.454176 0.169087 13 1 0 1.890260 1.530906 0.165356 14 6 0 2.956243 -0.218949 -0.146530 15 1 0 2.974881 -1.293409 -0.153823 16 1 0 3.872959 0.274552 -0.407748 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9053289 1.3639168 1.3466842 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17276 -11.17254 -11.16817 -11.16796 -11.15786 Alpha occ. eigenvalues -- -11.15786 -1.09911 -1.05403 -0.97644 -0.86629 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65915 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56537 -0.52799 -0.49669 -0.48257 Alpha occ. eigenvalues -- -0.46364 -0.37256 -0.35298 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32311 0.33427 0.34211 0.37389 0.37416 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43789 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60383 0.60433 0.85537 0.90360 0.92874 Alpha virt. eigenvalues -- 0.94064 0.98691 0.99996 1.01564 1.01846 Alpha virt. eigenvalues -- 1.09459 1.10512 1.11894 1.12370 1.12457 Alpha virt. eigenvalues -- 1.19320 1.21504 1.27300 1.30308 1.33136 Alpha virt. eigenvalues -- 1.36149 1.36848 1.39495 1.39600 1.42240 Alpha virt. eigenvalues -- 1.43029 1.46180 1.62115 1.66277 1.72142 Alpha virt. eigenvalues -- 1.76263 1.81102 1.98571 2.16367 2.22784 Alpha virt. eigenvalues -- 2.52945 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195556 0.399805 0.396010 0.544571 -0.040980 -0.080102 2 H 0.399805 0.469531 -0.021668 -0.054808 0.002310 -0.001951 3 H 0.396010 -0.021668 0.466151 -0.051141 -0.002115 0.002628 4 C 0.544571 -0.054808 -0.051141 5.268853 0.398238 0.273842 5 H -0.040980 0.002310 -0.002115 0.398238 0.459301 -0.040147 6 C -0.080102 -0.001951 0.002628 0.273842 -0.040147 5.462989 7 H 0.000950 0.000058 -0.000059 -0.045509 -0.000553 0.382656 8 H 0.001785 0.002263 0.000055 -0.049643 0.002211 0.391661 9 C 0.000763 0.000056 -0.000070 -0.082180 -0.000137 0.234554 10 H 0.000182 0.000003 0.000000 -0.000107 0.001403 -0.043498 11 H 0.000918 0.000062 -0.000010 0.000959 0.000209 -0.049134 12 C -0.000055 -0.000001 0.000001 0.004460 -0.000032 -0.082180 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000137 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000950 0.001785 0.000763 0.000182 0.000918 -0.000055 2 H 0.000058 0.002263 0.000056 0.000003 0.000062 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045509 -0.049643 -0.082180 -0.000107 0.000959 0.004460 5 H -0.000553 0.002211 -0.000137 0.001403 0.000209 -0.000032 6 C 0.382656 0.391661 0.234554 -0.043498 -0.049134 -0.082180 7 H 0.500985 -0.022574 -0.049134 -0.001045 0.003368 0.000959 8 H -0.022574 0.499274 -0.043498 0.002813 -0.001045 -0.000107 9 C -0.049134 -0.043498 5.462989 0.391661 0.382656 0.273842 10 H -0.001045 0.002813 0.391661 0.499274 -0.022574 -0.049643 11 H 0.003368 -0.001045 0.382656 -0.022574 0.500985 -0.045509 12 C 0.000959 -0.000107 0.273842 -0.049643 -0.045509 5.268853 13 H 0.000209 0.001403 -0.040147 0.002211 -0.000553 0.398238 14 C 0.000918 0.000182 -0.080102 0.001785 0.000950 0.544571 15 H 0.000062 0.000003 -0.001951 0.002263 0.000058 -0.054808 16 H -0.000010 0.000000 0.002628 0.000055 -0.000059 -0.051141 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000137 0.000763 0.000056 -0.000070 7 H 0.000209 0.000918 0.000062 -0.000010 8 H 0.001403 0.000182 0.000003 0.000000 9 C -0.040147 -0.080102 -0.001951 0.002628 10 H 0.002211 0.001785 0.002263 0.000055 11 H -0.000553 0.000950 0.000058 -0.000059 12 C 0.398238 0.544571 -0.054808 -0.051141 13 H 0.459301 -0.040980 0.002310 -0.002115 14 C -0.040980 5.195556 0.399805 0.396010 15 H 0.002310 0.399805 0.469531 -0.021668 16 H -0.002115 0.396010 -0.021668 0.466151 Mulliken charges: 1 1 C -0.419405 2 H 0.204339 3 H 0.210218 4 C -0.207448 5 H 0.220290 6 C -0.451931 7 H 0.228721 8 H 0.215216 9 C -0.451931 10 H 0.215216 11 H 0.228721 12 C -0.207448 13 H 0.220290 14 C -0.419405 15 H 0.204339 16 H 0.210218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012842 6 C -0.007994 9 C -0.007994 12 C 0.012842 14 C -0.004848 Electronic spatial extent (au): = 910.2375 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= -38.8996 YY= -36.1946 ZZ= -42.0928 XY= -0.0380 XZ= -1.6270 YZ= 0.2382 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1627 YY= 2.8677 ZZ= -3.0305 XY= -0.0380 XZ= -1.6270 YZ= 0.2382 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= -1018.0950 YYYY= -93.2289 ZZZZ= -87.8182 XXXY= 3.9001 XXXZ= -36.2173 YYYX= -1.7141 YYYZ= 0.1251 ZZZX= -1.0228 ZZZY= 1.3287 XXYY= -183.1996 XXZZ= -217.8857 YYZZ= -33.4076 XXYZ= -1.2368 YYXZ= -0.6187 ZZXY= -0.2038 N-N= 2.130977082432D+02 E-N=-9.643706283721D+02 KE= 2.312831655587D+02 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RHF|3-21G|C6H10|DSB113|03-Mar-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,-4.7555395064,1.8823043836,-0.2095116255|H,-4.26768 30038,1.1007310829,-0.762687197|H,-5.8275673305,1.8419931203,-0.173778 322|C,-4.0754756938,2.8339532545,0.3938776678|H,-4.5998521727,3.600446 545,0.9391130202|C,-2.5724759424,2.9654428829,0.3711570167|H,-2.188688 3193,3.0089107967,1.3856795838|H,-2.1322300176,2.0994287871,-0.1114689 238|C,-2.1289038146,4.2530516455,-0.3747276249|H,-2.5691497395,5.11906 5742,0.1078983143|H,-2.5126914358,4.2095837306,-1.3892501923|C,-0.6259 040621,4.3845412642,-0.3974482875|H,-0.1015275918,3.6180479763,-0.9426 836519|C,0.0541597598,5.3361901324,0.2059409998|H,-0.4336967341,6.1177 634258,0.7591165894|H,1.1261875846,5.3765013802,0.1702077028||Version= EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=3.305e-009|RMSF=1.891e -005|Dipole=0.,0.,0.|Quadrupole=0.8802411,0.1018412,-0.9820823,-0.5446 152,-0.2393224,2.2550015|PG=C01 [X(C6H10)]||@ WE THE UNWILLING LED BY THE UNQUALIFIED HAVE BEEN DOING THE UNBELIEVABLE SO LONG WITH SO LITTLE THAT WE NOW ATTEMPT THE IMPOSSIBLE WITH NOTHING. -- ANONYMOUS Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 03 14:37:50 2016.