Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5584. 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 30-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(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; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ dielsalder_ts_opt_lh2313 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0. 1.52722 -0.49908 H 0. 1.14785 -1.50299 H 0. 2.59514 -0.39774 C 0. 0.73925 0.55984 H 0. 1.18921 1.53614 C 0. -0.73925 0.55984 H 0. -1.18921 1.53614 C 0. -1.52722 -0.49908 H 0. -1.14785 -1.50299 H 0. -2.59514 -0.39774 C 1.14174 0.98375 -1.88271 H 2.05344 1.5508 -1.88271 H 0.23028 1.55115 -1.88271 C 1.14174 -0.33135 -1.88271 H 0.23004 -0.8984 -1.88271 H 2.05321 -0.89875 -1.88271 Add virtual bond connecting atoms H13 and H2 Dist= 1.13D+00. Add virtual bond connecting atoms H15 and H9 Dist= 9.62D-01. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0732 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0727 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3199 calculate D2E/DX2 analytically ! ! R4 R(2,13) 0.5999 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.075 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4785 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.075 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3199 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0732 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0727 calculate D2E/DX2 analytically ! ! R11 R(9,15) 0.5092 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0737 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0736 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3151 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0737 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0736 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.1221 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.6447 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.2333 calculate D2E/DX2 analytically ! ! A4 A(1,2,13) 110.7609 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 118.6017 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 126.6541 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 114.7442 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 114.7442 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 126.6541 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 118.6017 calculate D2E/DX2 analytically ! ! A11 A(6,8,9) 122.6447 calculate D2E/DX2 analytically ! ! A12 A(6,8,10) 121.2333 calculate D2E/DX2 analytically ! ! A13 A(9,8,10) 116.1221 calculate D2E/DX2 analytically ! ! A14 A(8,9,15) 150.536 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 116.2169 calculate D2E/DX2 analytically ! ! A16 A(12,11,14) 121.8804 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 121.9027 calculate D2E/DX2 analytically ! ! A18 A(2,13,11) 88.3147 calculate D2E/DX2 analytically ! ! A19 A(11,14,15) 121.8804 calculate D2E/DX2 analytically ! ! A20 A(11,14,16) 121.9027 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 116.2169 calculate D2E/DX2 analytically ! ! A22 A(9,15,14) 129.9634 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) 24.2376 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -155.7624 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,13,11) 102.1826 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,7) 180.0 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,8) 0.0 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,9) 0.0 calculate D2E/DX2 analytically ! ! D13 D(4,6,8,10) 180.0 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) 180.0 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,10) 0.0 calculate D2E/DX2 analytically ! ! D16 D(6,8,9,15) 66.691 calculate D2E/DX2 analytically ! ! D17 D(10,8,9,15) -113.309 calculate D2E/DX2 analytically ! ! D18 D(8,9,15,14) -8.8355 calculate D2E/DX2 analytically ! ! D19 D(12,11,13,2) -140.7088 calculate D2E/DX2 analytically ! ! D20 D(14,11,13,2) 39.2912 calculate D2E/DX2 analytically ! ! D21 D(12,11,14,15) 180.0 calculate D2E/DX2 analytically ! ! D22 D(12,11,14,16) 0.0 calculate D2E/DX2 analytically ! ! D23 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D24 D(13,11,14,16) 180.0 calculate D2E/DX2 analytically ! ! D25 D(11,14,15,9) -103.3803 calculate D2E/DX2 analytically ! ! D26 D(16,14,15,9) 76.6197 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.527222 -0.499075 2 1 0 0.000000 1.147851 -1.502985 3 1 0 0.000000 2.595138 -0.397736 4 6 0 0.000000 0.739251 0.559839 5 1 0 0.000000 1.189213 1.536141 6 6 0 0.000000 -0.739251 0.559839 7 1 0 0.000000 -1.189213 1.536141 8 6 0 0.000000 -1.527222 -0.499075 9 1 0 0.000000 -1.147851 -1.502985 10 1 0 0.000000 -2.595138 -0.397736 11 6 0 1.141744 0.983750 -1.882707 12 1 0 2.053444 1.550801 -1.882707 13 1 0 0.230275 1.551149 -1.882707 14 6 0 1.141744 -0.331350 -1.882707 15 1 0 0.230044 -0.898400 -1.882707 16 1 0 2.053212 -0.898748 -1.882707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073200 0.000000 3 H 1.072713 1.821048 0.000000 4 C 1.319923 2.102902 2.088364 0.000000 5 H 2.063094 3.039408 2.390922 1.075003 0.000000 6 C 2.501639 2.795782 3.469164 1.478502 2.161514 7 H 3.394279 3.833818 4.249846 2.161514 2.378426 8 C 3.054444 2.857246 4.123605 2.501639 3.394279 9 H 2.857246 2.295702 3.902761 2.795782 3.833818 10 H 4.123605 3.902761 5.190275 3.469164 4.249846 11 C 1.874401 1.214371 2.470888 2.707285 3.610307 12 H 2.476212 2.126779 2.740877 3.292609 4.004485 13 H 1.402867 0.599887 1.829775 2.584228 3.445656 14 C 2.583081 1.906778 3.474629 2.900999 3.912060 15 H 2.801964 2.093861 3.803008 2.949721 4.012428 16 H 3.466331 2.923771 4.316024 3.586747 4.501532 6 7 8 9 10 6 C 0.000000 7 H 1.075003 0.000000 8 C 1.319923 2.063094 0.000000 9 H 2.102902 3.039408 1.073200 0.000000 10 H 2.088364 2.390922 1.072713 1.821048 0.000000 11 C 3.199741 4.208785 3.085936 2.447752 4.039450 12 H 3.927722 4.838681 3.950353 3.412263 4.859071 13 H 3.356336 4.387612 3.382873 2.735291 4.410199 14 C 2.726902 3.705136 2.155951 1.454112 2.938274 15 H 2.458512 3.438898 1.537132 0.509249 2.266490 16 H 3.194863 3.998572 2.554427 2.102837 3.049353 11 12 13 14 15 11 C 0.000000 12 H 1.073658 0.000000 13 H 1.073646 1.823168 0.000000 14 C 1.315100 2.091336 2.091549 0.000000 15 H 2.091336 3.053419 2.449549 1.073658 0.000000 16 H 2.091549 2.449549 3.053702 1.073646 1.823168 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 0.848914 1.167865 -0.310056 2 1 0 1.162393 0.233855 -0.735631 3 1 0 1.587789 1.944970 -0.280286 4 6 0 -0.370878 1.365108 0.154057 5 1 0 -0.615101 2.327166 0.566891 6 6 0 -1.477317 0.384598 0.172996 7 1 0 -2.395001 0.749845 0.597358 8 6 0 -1.436884 -0.857777 -0.270928 9 1 0 -0.555599 -1.288605 -0.706223 10 1 0 -2.296363 -1.497109 -0.213799 11 6 0 1.600133 -0.490732 0.135032 12 1 0 2.291661 -0.400257 0.951332 13 1 0 1.757640 0.171062 -0.695592 14 6 0 0.615976 -1.362879 0.151878 15 1 0 -0.075552 -1.453354 -0.664422 16 1 0 0.458469 -2.024673 0.982502 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9395547 3.9183557 2.3438807 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 237.9372346562 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= 2.25D-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=4724554. 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) = -230.850285447 A.U. after 17 cycles NFock= 17 Conv=0.55D-08 -V/T= 1.9903 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700885. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 7.99D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-03 1.30D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.67D-05 9.45D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.24D-07 6.64D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-09 4.89D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.62D-12 3.07D-07. 39 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-14 1.93D-08. InvSVY: IOpt=1 It= 1 EMax= 5.27D-16 Solved reduced A of dimension 309 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -11.17435 -11.16571 -11.16110 -11.14795 -11.14548 Alpha occ. eigenvalues -- -11.14456 -1.24141 -1.12345 -1.04816 -0.93059 Alpha occ. eigenvalues -- -0.90539 -0.76559 -0.69334 -0.67380 -0.64597 Alpha occ. eigenvalues -- -0.61035 -0.56609 -0.52711 -0.48345 -0.42075 Alpha occ. eigenvalues -- -0.34495 -0.32716 -0.25997 Alpha virt. eigenvalues -- 0.11874 0.18917 0.25494 0.27798 0.30165 Alpha virt. eigenvalues -- 0.32537 0.33288 0.33990 0.38286 0.39567 Alpha virt. eigenvalues -- 0.41355 0.44270 0.50476 0.56699 0.58838 Alpha virt. eigenvalues -- 0.64136 0.69254 0.79136 0.87954 0.88954 Alpha virt. eigenvalues -- 0.93008 0.97204 1.01076 1.02356 1.04098 Alpha virt. eigenvalues -- 1.07527 1.09581 1.12775 1.15182 1.17503 Alpha virt. eigenvalues -- 1.18350 1.24847 1.29174 1.31296 1.34706 Alpha virt. eigenvalues -- 1.35118 1.36657 1.40903 1.42918 1.51618 Alpha virt. eigenvalues -- 1.58901 1.63879 1.67097 1.71471 1.75625 Alpha virt. eigenvalues -- 1.82803 1.95516 2.18401 2.22486 2.36577 Alpha virt. eigenvalues -- 2.44904 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 6.295857 0.599319 0.377414 0.420927 -0.051109 -0.084223 2 H 0.599319 0.736530 -0.037730 -0.059176 0.003804 -0.000825 3 H 0.377414 -0.037730 0.439158 -0.030615 -0.003465 0.002412 4 C 0.420927 -0.059176 -0.030615 5.151818 0.407668 0.425583 5 H -0.051109 0.003804 -0.003465 0.407668 0.463819 -0.037004 6 C -0.084223 -0.000825 0.002412 0.425583 -0.037004 5.163640 7 H 0.002296 0.000020 -0.000041 -0.038701 -0.001639 0.405287 8 C -0.013001 -0.000621 -0.000139 -0.081540 0.002147 0.490207 9 H 0.006167 0.010468 -0.000055 -0.005517 0.000126 -0.089182 10 H -0.000120 -0.000116 0.000001 0.002641 -0.000042 -0.038538 11 C -0.558006 -0.441166 0.008493 -0.005149 -0.000959 -0.006811 12 H 0.011919 0.015962 -0.001840 -0.000561 0.000070 0.000096 13 H -0.357937 -0.108894 0.006859 0.027012 -0.000907 -0.001319 14 C -0.068432 -0.043943 0.003200 -0.031253 -0.000333 -0.003031 15 H 0.020666 0.016452 -0.000240 0.002961 0.000036 0.026063 16 H 0.000322 -0.000340 -0.000021 0.000104 -0.000007 -0.000915 7 8 9 10 11 12 1 C 0.002296 -0.013001 0.006167 -0.000120 -0.558006 0.011919 2 H 0.000020 -0.000621 0.010468 -0.000116 -0.441166 0.015962 3 H -0.000041 -0.000139 -0.000055 0.000001 0.008493 -0.001840 4 C -0.038701 -0.081540 -0.005517 0.002641 -0.005149 -0.000561 5 H -0.001639 0.002147 0.000126 -0.000042 -0.000959 0.000070 6 C 0.405287 0.490207 -0.089182 -0.038538 -0.006811 0.000096 7 H 0.452568 -0.045652 0.003969 -0.004100 0.000109 -0.000005 8 C -0.045652 5.727357 0.513300 0.384219 0.006883 -0.000557 9 H 0.003969 0.513300 0.836845 -0.038783 0.025206 -0.000846 10 H -0.004100 0.384219 -0.038783 0.458554 0.000006 0.000005 11 C 0.000109 0.006883 0.025206 0.000006 6.270177 0.363512 12 H -0.000005 -0.000557 -0.000846 0.000005 0.363512 0.399673 13 H 0.000012 0.006671 -0.002681 -0.000022 0.576038 -0.028489 14 C -0.000440 -0.290488 -0.229984 0.010197 0.483438 -0.032155 15 H -0.001140 -0.265907 -0.218167 0.012209 -0.119911 0.003796 16 H 0.000031 0.003777 0.000871 -0.000608 -0.033202 -0.002919 13 14 15 16 1 C -0.357937 -0.068432 0.020666 0.000322 2 H -0.108894 -0.043943 0.016452 -0.000340 3 H 0.006859 0.003200 -0.000240 -0.000021 4 C 0.027012 -0.031253 0.002961 0.000104 5 H -0.000907 -0.000333 0.000036 -0.000007 6 C -0.001319 -0.003031 0.026063 -0.000915 7 H 0.000012 -0.000440 -0.001140 0.000031 8 C 0.006671 -0.290488 -0.265907 0.003777 9 H -0.002681 -0.229984 -0.218167 0.000871 10 H -0.000022 0.010197 0.012209 -0.000608 11 C 0.576038 0.483438 -0.119911 -0.033202 12 H -0.028489 -0.032155 0.003796 -0.002919 13 H 0.625546 -0.060150 -0.006361 0.001737 14 C -0.060150 5.916227 0.434044 0.391590 15 H -0.006361 0.434044 0.837186 -0.017324 16 H 0.001737 0.391590 -0.017324 0.399115 Mulliken charges: 1 1 C -0.602058 2 H 0.310256 3 H 0.236608 4 C -0.186201 5 H 0.217795 6 C -0.251440 7 H 0.227425 8 C -0.436656 9 H 0.188265 10 H 0.214498 11 C -0.568658 12 H 0.272340 13 H 0.322886 14 C -0.478486 15 H 0.275638 16 H 0.257790 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055194 4 C 0.031594 6 C -0.024015 8 C -0.033893 11 C 0.026568 14 C 0.054942 APT charges: 1 1 C -0.561443 2 H 0.249010 3 H 0.592313 4 C -0.648595 5 H 0.563969 6 C -0.655504 7 H 0.592660 8 C -0.791465 9 H 0.243544 10 H 0.604313 11 C -0.994834 12 H 0.591636 13 H 0.247656 14 C -0.712986 15 H 0.133894 16 H 0.545832 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.279880 4 C -0.084626 6 C -0.062843 8 C 0.056391 11 C -0.155543 14 C -0.033260 Electronic spatial extent (au): = 573.0439 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6477 Y= -0.0271 Z= 0.5073 Tot= 0.8232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.4891 YY= -38.7534 ZZ= -41.3037 XY= 3.3559 XZ= -0.7830 YZ= 0.7126 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.6930 YY= 0.4287 ZZ= -2.1217 XY= 3.3559 XZ= -0.7830 YZ= 0.7126 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2081 YYY= 3.1541 ZZZ= 1.5902 XYY= -4.7168 XXY= 5.9226 XXZ= 4.4030 XZZ= 3.7348 YZZ= -3.4467 YYZ= 4.4431 XYZ= -3.7611 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.6753 YYYY= -314.0825 ZZZZ= -71.0922 XXXY= 16.3818 XXXZ= -1.4225 YYYX= 15.4094 YYYZ= 1.5208 ZZZX= 0.3531 ZZZY= 0.1045 XXYY= -119.0371 XXZZ= -78.3214 YYZZ= -66.5377 XXYZ= -0.8046 YYXZ= 0.4555 ZZXY= -1.3766 N-N= 2.379372346562D+02 E-N=-1.013682780108D+03 KE= 2.331210983843D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 78.092 1.285 71.625 -1.222 2.377 29.098 Calling FoFJK, ICntrl= 100147 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 -0.101573973 0.023622799 0.156853671 2 1 -0.249354076 -0.174359998 0.247543077 3 1 0.004611680 0.002637443 -0.004503202 4 6 -0.006641748 -0.038413487 0.044580858 5 1 0.009064741 -0.002117084 0.003415529 6 6 -0.014059235 0.048323184 0.023685240 7 1 0.005738316 0.001492853 0.001171056 8 6 -0.050124111 -0.071819287 0.070710959 9 1 -0.306365157 -0.304592747 0.447742777 10 1 0.009102209 -0.005160753 0.004689299 11 6 0.167638605 0.003250863 -0.109623963 12 1 0.000800909 0.000316158 0.008873846 13 1 0.167532875 0.196618557 -0.318459156 14 6 0.089557684 0.017808890 -0.099253408 15 1 0.279325203 0.305002043 -0.479029900 16 1 -0.005253923 -0.002609435 0.001603317 ------------------------------------------------------------------- Cartesian Forces: Max 0.479029900 RMS 0.159630299 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.739287803 RMS 0.127117205 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06921 -0.01735 -0.00110 0.00589 0.01565 Eigenvalues --- 0.01654 0.02474 0.02630 0.02832 0.03216 Eigenvalues --- 0.03388 0.04560 0.05255 0.07109 0.07437 Eigenvalues --- 0.09637 0.11143 0.11885 0.12071 0.13523 Eigenvalues --- 0.14922 0.15607 0.16552 0.18277 0.19469 Eigenvalues --- 0.23373 0.29632 0.30829 0.36924 0.38899 Eigenvalues --- 0.39057 0.39467 0.39757 0.39902 0.40000 Eigenvalues --- 0.43566 0.49013 0.68256 0.69969 0.72837 Eigenvalues --- 1.01048 1.87136 Eigenvectors required to have negative eigenvalues: D7 D24 A22 R6 D13 1 -0.38856 -0.29375 -0.28943 -0.27680 -0.23554 D4 D12 D20 D23 A11 1 0.22951 -0.21828 0.20328 -0.19110 0.18784 RFO step: Lambda0=1.244631730D-01 Lambda=-5.53128304D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.05607743 RMS(Int)= 0.00642270 Iteration 2 RMS(Cart)= 0.00719717 RMS(Int)= 0.00149488 Iteration 3 RMS(Cart)= 0.00010017 RMS(Int)= 0.00149335 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00149335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02805 0.18853 0.00000 0.00916 0.00933 2.03738 R2 2.02713 0.00220 0.00000 -0.00003 -0.00003 2.02711 R3 2.49429 0.05817 0.00000 0.03453 0.03397 2.52826 R4 1.13362 0.53318 0.00000 0.15327 0.15221 1.28583 R5 2.03146 0.00222 0.00000 -0.00044 -0.00044 2.03103 R6 2.79396 -0.01091 0.00000 -0.08511 -0.08578 2.70818 R7 2.03146 0.00044 0.00000 0.00081 0.00081 2.03228 R8 2.49429 0.04119 0.00000 0.03182 0.03161 2.52590 R9 2.02805 0.10494 0.00000 0.03477 0.03514 2.06320 R10 2.02713 0.00558 0.00000 0.00465 0.00465 2.03178 R11 0.96234 0.73929 0.00000 0.11107 0.11206 1.07440 R12 2.02892 0.00085 0.00000 -0.00331 -0.00331 2.02561 R13 2.02890 0.15224 0.00000 -0.03524 -0.03601 1.99289 R14 2.48518 0.02247 0.00000 0.04275 0.04336 2.52854 R15 2.02892 0.09222 0.00000 -0.00775 -0.00629 2.02263 R16 2.02890 -0.00308 0.00000 -0.00516 -0.00516 2.02374 A1 2.02671 -0.01997 0.00000 -0.04201 -0.04304 1.98367 A2 2.14055 0.03035 0.00000 0.04701 0.04654 2.18709 A3 2.11592 -0.01038 0.00000 -0.00500 -0.00594 2.10998 A4 1.93314 0.15768 0.00000 0.10303 0.10003 2.03317 A5 2.06999 -0.00601 0.00000 -0.00247 -0.00231 2.06768 A6 2.21053 0.01884 0.00000 -0.02171 -0.02255 2.18798 A7 2.00266 -0.01282 0.00000 0.02418 0.02430 2.02696 A8 2.00266 -0.00951 0.00000 0.01636 0.01628 2.01895 A9 2.21053 0.01526 0.00000 -0.00830 -0.00878 2.20175 A10 2.06999 -0.00576 0.00000 -0.00805 -0.00815 2.06184 A11 2.14055 -0.01849 0.00000 0.06373 0.06441 2.20496 A12 2.11592 0.00501 0.00000 -0.02046 -0.02094 2.09498 A13 2.02671 0.01348 0.00000 -0.04326 -0.04379 1.98293 A14 2.62735 0.08843 0.00000 0.03582 0.03921 2.66656 A15 2.02837 0.01918 0.00000 -0.00940 -0.01086 2.01751 A16 2.12721 0.01887 0.00000 -0.01920 -0.02089 2.10632 A17 2.12760 -0.03806 0.00000 0.02860 0.02595 2.15355 A18 1.54138 0.20503 0.00000 0.06875 0.06391 1.60530 A19 2.12721 -0.03313 0.00000 -0.02551 -0.02393 2.10328 A20 2.12760 0.02163 0.00000 -0.00110 -0.00195 2.12566 A21 2.02837 0.01150 0.00000 0.02661 0.02578 2.05415 A22 2.26829 0.10109 0.00000 -0.08635 -0.08120 2.18709 D1 0.42303 0.01142 0.00000 0.10924 0.11050 0.53352 D2 -2.71857 0.02285 0.00000 0.03300 0.03559 -2.68298 D3 3.14159 -0.00680 0.00000 0.09808 0.09862 -3.04298 D4 0.00000 0.00167 0.00000 0.13557 0.13609 0.13609 D5 0.00000 0.00520 0.00000 0.01802 0.01865 0.01865 D6 3.14159 0.01367 0.00000 0.05551 0.05613 -3.08547 D7 1.78342 0.10858 0.00000 -0.18284 -0.18222 1.60120 D8 3.14159 -0.00280 0.00000 -0.02958 -0.02946 3.11213 D9 0.00000 0.00152 0.00000 0.01004 0.01019 0.01019 D10 0.00000 0.00538 0.00000 0.00666 0.00724 0.00724 D11 3.14159 0.00970 0.00000 0.04628 0.04689 -3.09471 D12 0.00000 0.00259 0.00000 -0.03904 -0.03846 -0.03846 D13 3.14159 0.00119 0.00000 -0.06859 -0.06758 3.07402 D14 3.14159 0.00706 0.00000 0.00194 0.00207 -3.13953 D15 0.00000 0.00566 0.00000 -0.02761 -0.02705 -0.02705 D16 1.16398 0.02242 0.00000 0.07362 0.07589 1.23987 D17 -1.97761 0.02376 0.00000 0.10176 0.10341 -1.87421 D18 -0.15421 0.07493 0.00000 -0.08496 -0.08206 -0.23627 D19 -2.45583 0.01055 0.00000 0.04615 0.04807 -2.40776 D20 0.68576 -0.00915 0.00000 0.16103 0.16320 0.84896 D21 3.14159 -0.01628 0.00000 0.04948 0.05111 -3.09048 D22 0.00000 0.01098 0.00000 0.06649 0.06654 0.06654 D23 0.00000 0.00453 0.00000 -0.07188 -0.06966 -0.06966 D24 3.14159 0.03179 0.00000 -0.05487 -0.05423 3.08736 D25 -1.80433 0.06807 0.00000 0.09949 0.09892 -1.70540 D26 1.33727 0.04227 0.00000 0.08339 0.08412 1.42138 Item Value Threshold Converged? Maximum Force 0.739288 0.000450 NO RMS Force 0.127117 0.000300 NO Maximum Displacement 0.162668 0.001800 NO RMS Displacement 0.058674 0.001200 NO Predicted change in Energy=-1.586985D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022788 1.500918 -0.465996 2 1 0 -0.065348 1.160129 -1.485050 3 1 0 0.086080 2.567689 -0.372850 4 6 0 -0.026533 0.718444 0.618103 5 1 0 -0.018893 1.184024 1.586768 6 6 0 -0.046158 -0.714484 0.606528 7 1 0 -0.058390 -1.188161 1.571950 8 6 0 -0.007668 -1.494862 -0.477982 9 1 0 0.010579 -1.158643 -1.516560 10 1 0 0.035323 -2.563788 -0.370529 11 6 0 1.127748 0.988929 -1.899615 12 1 0 2.032125 1.564089 -1.916165 13 1 0 0.233384 1.544415 -1.960518 14 6 0 1.168086 -0.348031 -1.935392 15 1 0 0.262871 -0.918350 -1.965842 16 1 0 2.094469 -0.885117 -1.920729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078136 0.000000 3 H 1.072698 1.800317 0.000000 4 C 1.337897 2.149383 2.101041 0.000000 5 H 2.077498 3.072263 2.401177 1.074773 0.000000 6 C 2.462330 2.808780 3.427729 1.433109 2.136808 7 H 3.375050 3.854837 4.231965 2.132131 2.372560 8 C 2.995959 2.840157 4.064992 2.469915 3.382270 9 H 2.859563 2.320229 3.898630 2.842819 3.888394 10 H 4.065847 3.888426 5.131728 3.428450 4.228481 11 C 1.881045 1.274618 2.430753 2.782881 3.675284 12 H 2.478793 2.179091 2.678829 3.372789 4.076968 13 H 1.509914 0.680431 1.894591 2.720123 3.574460 14 C 2.624775 1.999679 3.480473 3.014104 4.020165 15 H 2.856578 2.158464 3.836840 3.072397 4.137682 16 H 3.478688 3.006270 4.283856 3.676374 4.588047 6 7 8 9 10 6 C 0.000000 7 H 1.075434 0.000000 8 C 1.336650 2.073369 0.000000 9 H 2.169793 3.089421 1.091797 0.000000 10 H 2.093133 2.382091 1.075173 1.813404 0.000000 11 C 3.249681 4.265959 3.078867 2.450890 4.019116 12 H 3.984361 4.910405 3.947949 3.414616 4.838964 13 H 3.430816 4.475538 3.390166 2.748320 4.409606 14 C 2.840781 3.809397 2.195828 1.473884 2.939648 15 H 2.598875 3.562581 1.618421 0.568548 2.303100 16 H 3.316388 4.114054 2.621504 2.140272 3.075896 11 12 13 14 15 11 C 0.000000 12 H 1.071905 0.000000 13 H 1.054591 1.799396 0.000000 14 C 1.338047 2.098365 2.110842 0.000000 15 H 2.095259 3.048808 2.462948 1.070330 0.000000 16 H 2.108802 2.450003 3.060694 1.070916 1.832454 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 0.580793 1.294666 -0.283843 2 1 0 1.074457 0.481031 -0.790470 3 1 0 1.180408 2.180776 -0.206703 4 6 0 -0.685841 1.282714 0.146814 5 1 0 -1.096116 2.187515 0.556868 6 6 0 -1.549813 0.139325 0.150638 7 1 0 -2.531965 0.298765 0.558702 8 6 0 -1.230551 -1.091604 -0.261088 9 1 0 -0.276896 -1.402492 -0.692263 10 1 0 -1.938129 -1.894375 -0.156737 11 6 0 1.684435 -0.175122 0.116195 12 1 0 2.359225 0.053829 0.916957 13 1 0 1.751496 0.451561 -0.729342 14 6 0 0.916688 -1.270027 0.162221 15 1 0 0.278209 -1.520909 -0.659367 16 1 0 0.905047 -1.915416 1.016738 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9030280 3.8226247 2.2932374 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 235.7204393381 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= 2.86D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995193 0.001669 0.000296 -0.097922 Ang= 11.24 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=4724425. 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) = -231.009906693 A.U. after 14 cycles NFock= 14 Conv=0.97D-08 -V/T= 1.9925 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 -0.078367098 0.010509879 0.124509623 2 1 -0.203358357 -0.088235587 0.211740352 3 1 0.002503916 0.003069726 -0.002515028 4 6 -0.004183675 -0.013172177 0.024771480 5 1 0.008209705 -0.001457130 0.002699200 6 6 -0.011049831 0.021149687 0.010522354 7 1 0.005119880 0.000473998 0.000793396 8 6 -0.040458720 -0.052199510 0.055513559 9 1 -0.227356928 -0.191256732 0.357885983 10 1 0.008276023 -0.003655199 0.004615643 11 6 0.136713872 -0.009500164 -0.088859488 12 1 0.002156897 0.000622046 0.009079030 13 1 0.129757411 0.108175395 -0.258536679 14 6 0.071274763 0.026005806 -0.079212472 15 1 0.204489479 0.192799426 -0.373578342 16 1 -0.003727337 -0.003329462 0.000571388 ------------------------------------------------------------------- Cartesian Forces: Max 0.373578342 RMS 0.120241750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.553167529 RMS 0.097959598 Search for a saddle point. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06349 -0.01308 0.00549 0.01171 0.01564 Eigenvalues --- 0.01658 0.02515 0.02677 0.02839 0.03216 Eigenvalues --- 0.03387 0.04712 0.05253 0.07101 0.07441 Eigenvalues --- 0.09644 0.11134 0.11874 0.12064 0.13503 Eigenvalues --- 0.14921 0.15592 0.16583 0.18329 0.19482 Eigenvalues --- 0.23403 0.29722 0.30987 0.37027 0.38897 Eigenvalues --- 0.39056 0.39467 0.39756 0.39899 0.39999 Eigenvalues --- 0.43707 0.48979 0.68228 0.69945 0.72755 Eigenvalues --- 0.99457 1.83575 Eigenvectors required to have negative eigenvalues: D7 D24 A22 R6 D13 1 -0.32535 -0.30531 -0.28244 -0.27309 -0.23850 D12 A14 A4 A18 D4 1 -0.23082 -0.22320 -0.22215 -0.21701 0.20655 RFO step: Lambda0=1.133340347D-01 Lambda=-3.93504642D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.05543772 RMS(Int)= 0.01837857 Iteration 2 RMS(Cart)= 0.01963316 RMS(Int)= 0.00192821 Iteration 3 RMS(Cart)= 0.00049763 RMS(Int)= 0.00190410 Iteration 4 RMS(Cart)= 0.00000173 RMS(Int)= 0.00190410 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00190410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03738 0.13458 0.00000 0.00040 -0.00058 2.03680 R2 2.02711 0.00298 0.00000 -0.00028 -0.00028 2.02682 R3 2.52826 0.03420 0.00000 0.03757 0.03619 2.56445 R4 1.28583 0.42364 0.00000 0.16109 0.15930 1.44513 R5 2.03103 0.00186 0.00000 -0.00097 -0.00097 2.03005 R6 2.70818 0.00555 0.00000 -0.09466 -0.09506 2.61312 R7 2.03228 0.00045 0.00000 0.00033 0.00033 2.03261 R8 2.52590 0.02500 0.00000 0.03353 0.03443 2.56033 R9 2.06320 0.07692 0.00000 0.01156 0.01286 2.07606 R10 2.03178 0.00443 0.00000 0.00384 0.00384 2.03562 R11 1.07440 0.55317 0.00000 0.11646 0.11822 1.19262 R12 2.02561 0.00201 0.00000 0.00087 0.00087 2.02647 R13 1.99289 0.11726 0.00000 0.00189 0.00114 1.99403 R14 2.52854 0.00491 0.00000 0.04084 0.04118 2.56972 R15 2.02263 0.07146 0.00000 0.01280 0.01413 2.03676 R16 2.02374 -0.00155 0.00000 -0.00385 -0.00385 2.01989 A1 1.98367 -0.01181 0.00000 -0.04656 -0.04625 1.93742 A2 2.18709 0.01769 0.00000 0.04751 0.04655 2.23364 A3 2.10998 -0.00506 0.00000 -0.00269 -0.00242 2.10757 A4 2.03317 0.13869 0.00000 0.04045 0.04074 2.07391 A5 2.06768 -0.00428 0.00000 -0.00595 -0.00660 2.06108 A6 2.18798 0.01304 0.00000 -0.02396 -0.02384 2.16414 A7 2.02696 -0.00899 0.00000 0.02802 0.02705 2.05401 A8 2.01895 -0.00737 0.00000 0.02200 0.01999 2.03894 A9 2.20175 0.01336 0.00000 -0.00335 -0.00095 2.20081 A10 2.06184 -0.00609 0.00000 -0.02095 -0.02333 2.03851 A11 2.20496 -0.01639 0.00000 0.06058 0.06550 2.27046 A12 2.09498 0.00427 0.00000 -0.01929 -0.02173 2.07324 A13 1.98293 0.01210 0.00000 -0.04110 -0.04362 1.93930 A14 2.66656 0.07928 0.00000 -0.11097 -0.11070 2.55586 A15 2.01751 0.01800 0.00000 0.03278 0.02872 2.04623 A16 2.10632 0.01601 0.00000 -0.01729 -0.02073 2.08559 A17 2.15355 -0.03237 0.00000 -0.02952 -0.03118 2.12237 A18 1.60530 0.17005 0.00000 0.05629 0.05807 1.66336 A19 2.10328 -0.02646 0.00000 -0.03078 -0.02733 2.07595 A20 2.12566 0.01757 0.00000 0.01303 0.01056 2.13622 A21 2.05415 0.00862 0.00000 0.01847 0.01615 2.07030 A22 2.18709 0.09355 0.00000 0.03323 0.03323 2.22032 D1 0.53352 0.01364 0.00000 0.09845 0.09804 0.63157 D2 -2.68298 0.02582 0.00000 0.07131 0.06984 -2.61314 D3 -3.04298 -0.00807 0.00000 0.03651 0.03884 -3.00414 D4 0.13609 -0.00011 0.00000 0.09876 0.09922 0.23532 D5 0.01865 0.00476 0.00000 0.00603 0.00676 0.02541 D6 -3.08547 0.01272 0.00000 0.06827 0.06715 -3.01832 D7 1.60120 0.07469 0.00000 -0.13604 -0.13517 1.46603 D8 3.11213 -0.00358 0.00000 -0.08490 -0.08281 3.02933 D9 0.01019 -0.00035 0.00000 -0.01446 -0.01199 -0.00180 D10 0.00724 0.00413 0.00000 -0.02332 -0.02201 -0.01477 D11 -3.09471 0.00736 0.00000 0.04711 0.04880 -3.04590 D12 -0.03846 0.00189 0.00000 -0.11898 -0.11577 -0.15423 D13 3.07402 0.00102 0.00000 -0.11131 -0.10893 2.96509 D14 -3.13953 0.00520 0.00000 -0.04788 -0.04586 3.09780 D15 -0.02705 0.00433 0.00000 -0.04021 -0.03902 -0.06607 D16 1.23987 0.02022 0.00000 -0.10353 -0.10062 1.13925 D17 -1.87421 0.02112 0.00000 -0.11097 -0.10721 -1.98142 D18 -0.23627 0.05882 0.00000 0.29968 0.30089 0.06462 D19 -2.40776 0.01085 0.00000 -0.04848 -0.05025 -2.45801 D20 0.84896 -0.00670 0.00000 0.09088 0.09244 0.94140 D21 -3.09048 -0.01239 0.00000 0.04290 0.04195 -3.04853 D22 0.06654 0.00850 0.00000 -0.01330 -0.01491 0.05163 D23 -0.06966 0.00592 0.00000 -0.10021 -0.10077 -0.17043 D24 3.08736 0.02681 0.00000 -0.15640 -0.15763 2.92973 D25 -1.70540 0.05522 0.00000 -0.08106 -0.08485 -1.79025 D26 1.42138 0.03526 0.00000 -0.02714 -0.03018 1.39120 Item Value Threshold Converged? Maximum Force 0.553168 0.000450 NO RMS Force 0.097960 0.000300 NO Maximum Displacement 0.230783 0.001800 NO RMS Displacement 0.067076 0.001200 NO Predicted change in Energy=-1.199704D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002331 1.475430 -0.440513 2 1 0 -0.107428 1.178143 -1.470703 3 1 0 0.109033 2.539357 -0.356650 4 6 0 -0.093688 0.698139 0.667718 5 1 0 -0.083643 1.181516 1.627027 6 6 0 -0.091975 -0.684477 0.644896 7 1 0 -0.066439 -1.185566 1.596313 8 6 0 0.001391 -1.464474 -0.458988 9 1 0 -0.038056 -1.192653 -1.522700 10 1 0 0.157046 -2.523079 -0.334515 11 6 0 1.173188 1.000765 -1.890213 12 1 0 2.099446 1.537951 -1.948885 13 1 0 0.284099 1.556832 -2.007465 14 6 0 1.180328 -0.356746 -1.969422 15 1 0 0.239894 -0.882574 -1.996926 16 1 0 2.084939 -0.921362 -2.042854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077830 0.000000 3 H 1.072548 1.772251 0.000000 4 C 1.357047 2.191675 2.116722 0.000000 5 H 2.090096 3.097823 2.411604 1.074257 0.000000 6 C 2.419133 2.818749 3.381805 1.382806 2.108692 7 H 3.351759 3.872388 4.209502 2.100328 2.367344 8 C 2.939962 2.831754 4.006585 2.440369 3.370453 9 H 2.879484 2.372380 3.912698 2.894153 3.944558 10 H 4.002905 3.880710 5.062712 3.382837 4.198762 11 C 1.922978 1.359201 2.418989 2.870465 3.739422 12 H 2.583986 2.286572 2.738571 3.515925 4.204768 13 H 1.594164 0.764730 1.929040 2.834904 3.672279 14 C 2.661223 2.064684 3.483693 3.112942 4.110756 15 H 2.835320 2.155017 3.797005 3.116129 4.183083 16 H 3.556594 3.088971 4.327131 3.836196 4.753195 6 7 8 9 10 6 C 0.000000 7 H 1.075610 0.000000 8 C 1.354870 2.075248 0.000000 9 H 2.227021 3.119150 1.098602 0.000000 10 H 2.098026 2.359445 1.077203 1.794403 0.000000 11 C 3.296582 4.297974 3.082031 2.532441 3.983745 12 H 4.058227 4.967598 3.954261 3.493815 4.782371 13 H 3.492837 4.542118 3.406757 2.810418 4.411415 14 C 2.925887 3.867277 2.213225 1.543619 2.900522 15 H 2.669944 3.618979 1.661548 0.631106 2.337034 16 H 3.466852 4.235772 2.672971 2.202558 3.033264 11 12 13 14 15 11 C 0.000000 12 H 1.072364 0.000000 13 H 1.055195 1.816389 0.000000 14 C 1.359839 2.105962 2.113398 0.000000 15 H 2.104612 3.052734 2.439830 1.077807 0.000000 16 H 2.132876 2.461150 3.063612 1.068880 1.846023 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 0.318710 1.361756 -0.278951 2 1 0 0.959167 0.688066 -0.824547 3 1 0 0.781789 2.322035 -0.161557 4 6 0 -0.957748 1.152085 0.131257 5 1 0 -1.495887 1.980418 0.553511 6 6 0 -1.572651 -0.086428 0.142615 7 1 0 -2.549635 -0.139167 0.589447 8 6 0 -1.014515 -1.258317 -0.245756 9 1 0 -0.058724 -1.453586 -0.750988 10 1 0 -1.537323 -2.176526 -0.036155 11 6 0 1.717908 0.112740 0.145371 12 1 0 2.376892 0.390220 0.944564 13 1 0 1.714773 0.726258 -0.713129 14 6 0 1.161544 -1.128043 0.136552 15 1 0 0.570765 -1.428739 -0.713288 16 1 0 1.318692 -1.831741 0.925613 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9185294 3.6959573 2.2472164 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 233.6586085521 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= 3.56D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996259 -0.002726 -0.001170 -0.086363 Ang= -9.91 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=4724381. 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) = -231.133285967 A.U. after 16 cycles NFock= 16 Conv=0.15D-08 -V/T= 1.9945 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 -0.063182905 0.004655681 0.088878865 2 1 -0.171694023 -0.052500306 0.166136882 3 1 0.000167517 0.003693820 0.000337622 4 6 -0.000632263 0.022223971 0.006301290 5 1 0.006958893 -0.001012341 0.002061541 6 6 -0.006580362 -0.016567426 -0.001109813 7 1 0.003854151 0.000363958 0.000630348 8 6 -0.026667201 -0.045835810 0.042063165 9 1 -0.173569067 -0.154409420 0.268092003 10 1 0.004726643 -0.001986495 0.004498731 11 6 0.109319290 -0.016374808 -0.068933283 12 1 0.002650586 0.001637181 0.010490054 13 1 0.114267303 0.064306302 -0.190924710 14 6 0.045085820 0.033277366 -0.059337404 15 1 0.157034515 0.161665556 -0.271069112 16 1 -0.001738897 -0.003137230 0.001883820 ------------------------------------------------------------------- Cartesian Forces: Max 0.271069112 RMS 0.091837929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.415863540 RMS 0.074081398 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.05277 -0.01104 0.00540 0.01556 0.01639 Eigenvalues --- 0.01766 0.02535 0.02782 0.03013 0.03216 Eigenvalues --- 0.03383 0.04966 0.05643 0.07367 0.07509 Eigenvalues --- 0.09650 0.11094 0.11830 0.12053 0.13475 Eigenvalues --- 0.14885 0.15521 0.16576 0.18341 0.19414 Eigenvalues --- 0.23409 0.29868 0.31501 0.37193 0.38894 Eigenvalues --- 0.39054 0.39466 0.39751 0.39895 0.39998 Eigenvalues --- 0.44083 0.48954 0.68219 0.69891 0.72541 Eigenvalues --- 0.96163 1.77661 Eigenvectors required to have negative eigenvalues: A22 A4 D24 A18 R6 1 -0.37418 -0.31680 -0.28003 -0.27875 -0.24241 D7 D13 D12 D4 A11 1 -0.24151 -0.23433 -0.23223 0.19491 0.18597 RFO step: Lambda0=1.016446088D-01 Lambda=-2.73126046D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.464 Iteration 1 RMS(Cart)= 0.05953155 RMS(Int)= 0.00654118 Iteration 2 RMS(Cart)= 0.00471760 RMS(Int)= 0.00175098 Iteration 3 RMS(Cart)= 0.00010821 RMS(Int)= 0.00175015 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00175015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03680 0.08773 0.00000 -0.00258 -0.00203 2.03477 R2 2.02682 0.00371 0.00000 -0.00052 -0.00052 2.02631 R3 2.56445 0.01527 0.00000 0.03958 0.03892 2.60337 R4 1.44513 0.32770 0.00000 0.15527 0.15400 1.59913 R5 2.03005 0.00145 0.00000 -0.00119 -0.00119 2.02886 R6 2.61312 0.03604 0.00000 -0.06989 -0.07088 2.54225 R7 2.03261 0.00048 0.00000 0.00045 0.00045 2.03306 R8 2.56033 0.01083 0.00000 0.03481 0.03439 2.59473 R9 2.07606 0.04917 0.00000 0.02452 0.02460 2.10065 R10 2.03562 0.00316 0.00000 0.00546 0.00546 2.04108 R11 1.19262 0.41586 0.00000 0.11816 0.11920 1.31182 R12 2.02647 0.00254 0.00000 -0.00293 -0.00293 2.02354 R13 1.99403 0.08349 0.00000 0.00927 0.00849 2.00252 R14 2.56972 -0.00854 0.00000 0.04905 0.05001 2.61973 R15 2.03676 0.05248 0.00000 -0.01808 -0.01624 2.02052 R16 2.01989 0.00006 0.00000 -0.00429 -0.00429 2.01560 A1 1.93742 -0.00395 0.00000 -0.03805 -0.03872 1.89871 A2 2.23364 0.00736 0.00000 0.03019 0.02999 2.26364 A3 2.10757 -0.00248 0.00000 0.00254 0.00187 2.10944 A4 2.07391 0.10615 0.00000 -0.00922 -0.01145 2.06246 A5 2.06108 -0.00519 0.00000 -0.00758 -0.00751 2.05356 A6 2.16414 0.01353 0.00000 -0.02883 -0.02969 2.13445 A7 2.05401 -0.00873 0.00000 0.03197 0.03158 2.08559 A8 2.03894 -0.00634 0.00000 0.02763 0.02721 2.06615 A9 2.20081 0.01243 0.00000 -0.02388 -0.02480 2.17601 A10 2.03851 -0.00614 0.00000 -0.01041 -0.01136 2.02715 A11 2.27046 -0.02135 0.00000 0.06914 0.07013 2.34060 A12 2.07324 0.00652 0.00000 -0.02169 -0.02224 2.05101 A13 1.93930 0.01482 0.00000 -0.04789 -0.04860 1.89071 A14 2.55586 0.05986 0.00000 0.03013 0.03054 2.58641 A15 2.04623 0.01596 0.00000 0.00901 0.00537 2.05160 A16 2.08559 0.01462 0.00000 -0.03782 -0.04159 2.04400 A17 2.12237 -0.02710 0.00000 -0.00310 -0.00500 2.11737 A18 1.66336 0.12648 0.00000 -0.00199 -0.00240 1.66096 A19 2.07595 -0.01707 0.00000 -0.00600 -0.00195 2.07400 A20 2.13622 0.01299 0.00000 0.00113 -0.00165 2.13456 A21 2.07030 0.00461 0.00000 0.00292 0.00024 2.07054 A22 2.22032 0.07561 0.00000 -0.14982 -0.14705 2.07328 D1 0.63157 0.01543 0.00000 0.08746 0.08741 0.71897 D2 -2.61314 0.02571 0.00000 0.02688 0.02669 -2.58645 D3 -3.00414 -0.00679 0.00000 0.07979 0.08175 -2.92239 D4 0.23532 -0.00146 0.00000 0.13271 0.13305 0.36837 D5 0.02541 0.00439 0.00000 0.01211 0.01294 0.03835 D6 -3.01832 0.00972 0.00000 0.06503 0.06424 -2.95408 D7 1.46603 0.04587 0.00000 -0.17816 -0.17620 1.28983 D8 3.02933 -0.00086 0.00000 -0.06071 -0.05910 2.97023 D9 -0.00180 0.00024 0.00000 0.01397 0.01596 0.01416 D10 -0.01477 0.00427 0.00000 -0.00596 -0.00478 -0.01955 D11 -3.04590 0.00537 0.00000 0.06873 0.07027 -2.97563 D12 -0.15423 0.00415 0.00000 -0.09039 -0.08760 -0.24183 D13 2.96509 0.00351 0.00000 -0.11876 -0.11642 2.84866 D14 3.09780 0.00526 0.00000 -0.01785 -0.01625 3.08155 D15 -0.06607 0.00462 0.00000 -0.04622 -0.04508 -0.11115 D16 1.13925 0.01646 0.00000 0.14676 0.15017 1.28942 D17 -1.98142 0.01710 0.00000 0.17328 0.17698 -1.80443 D18 0.06462 0.05057 0.00000 -0.12438 -0.11992 -0.05530 D19 -2.45801 0.01113 0.00000 -0.00608 -0.00516 -2.46317 D20 0.94140 -0.00651 0.00000 0.13856 0.14218 1.08358 D21 -3.04853 -0.01001 0.00000 0.07872 0.07920 -2.96933 D22 0.05163 0.00536 0.00000 0.02317 0.02231 0.07393 D23 -0.17043 0.00803 0.00000 -0.06223 -0.06079 -0.23122 D24 2.92973 0.02339 0.00000 -0.11778 -0.11769 2.81204 D25 -1.79025 0.04156 0.00000 0.10904 0.10665 -1.68360 D26 1.39120 0.02656 0.00000 0.16251 0.16148 1.55268 Item Value Threshold Converged? Maximum Force 0.415864 0.000450 NO RMS Force 0.074081 0.000300 NO Maximum Displacement 0.204423 0.001800 NO RMS Displacement 0.059998 0.001200 NO Predicted change in Energy=-6.636239D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003485 1.452175 -0.429441 2 1 0 -0.184572 1.190089 -1.456742 3 1 0 0.175514 2.508807 -0.368531 4 6 0 -0.127078 0.690533 0.711068 5 1 0 -0.086518 1.197734 1.656468 6 6 0 -0.131513 -0.654415 0.680608 7 1 0 -0.075398 -1.187261 1.613545 8 6 0 0.006034 -1.410492 -0.457263 9 1 0 -0.049319 -1.188471 -1.545076 10 1 0 0.263255 -2.452467 -0.335913 11 6 0 1.160082 0.991108 -1.847669 12 1 0 2.102206 1.497629 -1.897435 13 1 0 0.288164 1.556369 -2.055451 14 6 0 1.175803 -0.387774 -1.990033 15 1 0 0.247045 -0.904870 -2.105101 16 1 0 2.083272 -0.941493 -2.076910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076756 0.000000 3 H 1.072275 1.747249 0.000000 4 C 1.377645 2.225368 2.136169 0.000000 5 H 2.103296 3.114763 2.426560 1.073629 0.000000 6 C 2.384985 2.823699 3.346779 1.345300 2.093987 7 H 3.338657 3.884633 4.201488 2.084045 2.385407 8 C 2.862803 2.792546 3.923965 2.407701 3.358462 9 H 2.867131 2.384039 3.886472 2.937157 3.993149 10 H 3.914391 3.837320 4.962157 3.335713 4.173236 11 C 1.887238 1.414394 2.336799 2.879976 3.725007 12 H 2.561582 2.349073 2.659355 3.524969 4.184576 13 H 1.654028 0.846222 1.940496 2.928434 3.747979 14 C 2.682385 2.150504 3.466990 3.186878 4.171841 15 H 2.902209 2.235065 3.830663 3.258234 4.322223 16 H 3.573418 3.173542 4.296821 3.914331 4.818962 6 7 8 9 10 6 C 0.000000 7 H 1.075846 0.000000 8 C 1.373071 2.084397 0.000000 9 H 2.290336 3.158729 1.111618 0.000000 10 H 2.102891 2.348579 1.080093 1.776926 0.000000 11 C 3.281485 4.272201 3.005451 2.510931 3.866253 12 H 4.033249 4.927228 3.863315 3.459530 4.628537 13 H 3.542557 4.595782 3.381725 2.812210 4.362133 14 C 2.985380 3.897494 2.182589 1.529714 2.798538 15 H 2.822448 3.743267 1.740434 0.694183 2.350606 16 H 3.548464 4.282490 2.675469 2.211739 2.937103 11 12 13 14 15 11 C 0.000000 12 H 1.070812 0.000000 13 H 1.059686 1.821858 0.000000 14 C 1.386301 2.102746 2.138194 0.000000 15 H 2.120056 3.042490 2.462083 1.069214 0.000000 16 H 2.154015 2.445789 3.076068 1.066609 1.836809 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 0.132490 1.366841 -0.270708 2 1 0 0.835477 0.828481 -0.883392 3 1 0 0.507272 2.357619 -0.104354 4 6 0 -1.142228 1.018778 0.118973 5 1 0 -1.754679 1.782518 0.559749 6 6 0 -1.570212 -0.256627 0.120838 7 1 0 -2.515142 -0.478284 0.584974 8 6 0 -0.804797 -1.338003 -0.239838 9 1 0 0.167012 -1.456926 -0.766278 10 1 0 -1.150996 -2.316390 0.059337 11 6 0 1.656333 0.340062 0.159753 12 1 0 2.258914 0.675280 0.978999 13 1 0 1.660813 0.925355 -0.723618 14 6 0 1.319952 -1.004513 0.131540 15 1 0 0.858782 -1.402313 -0.747264 16 1 0 1.583319 -1.674571 0.918505 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9869505 3.6772207 2.2557396 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 233.3305808271 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= 4.15D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997827 0.000070 0.003088 -0.065809 Ang= 7.55 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=4724422. 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) = -231.204384540 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 1.9958 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 -0.036019705 0.008264005 0.055139355 2 1 -0.150752064 -0.033186700 0.134218250 3 1 -0.003619760 0.004541169 0.003718743 4 6 0.002629341 0.039722783 -0.000234295 5 1 0.004253004 -0.001365295 0.001890264 6 6 -0.000724768 -0.035671438 -0.003025303 7 1 0.001154869 0.001009398 0.000740765 8 6 -0.009560494 -0.040900471 0.021312775 9 1 -0.140201926 -0.093115120 0.225280367 10 1 0.002747163 -0.000683425 0.004123806 11 6 0.080996637 -0.013253294 -0.043576840 12 1 0.002861743 0.003011373 0.010296329 13 1 0.098383483 0.038144790 -0.153932627 14 6 0.034340837 0.024399398 -0.031415723 15 1 0.113601970 0.102170634 -0.225327465 16 1 -0.000090330 -0.003087807 0.000791599 ------------------------------------------------------------------- Cartesian Forces: Max 0.225327465 RMS 0.072311138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.313550543 RMS 0.055132096 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08145 -0.00214 0.00516 0.01558 0.01663 Eigenvalues --- 0.01780 0.02528 0.02736 0.03010 0.03206 Eigenvalues --- 0.03375 0.05014 0.05996 0.07261 0.07857 Eigenvalues --- 0.09642 0.11126 0.11786 0.12111 0.13415 Eigenvalues --- 0.14936 0.15436 0.16489 0.18431 0.19779 Eigenvalues --- 0.23446 0.29826 0.31931 0.37268 0.38890 Eigenvalues --- 0.39052 0.39465 0.39739 0.39889 0.39997 Eigenvalues --- 0.44435 0.48944 0.68212 0.69777 0.72147 Eigenvalues --- 0.93328 1.73253 Eigenvectors required to have negative eigenvalues: A22 A4 A18 D24 D7 1 0.40018 0.37404 0.29334 0.26574 0.23269 A14 R6 D12 D13 D4 1 0.21132 0.20078 0.19538 0.19145 -0.18092 RFO step: Lambda0=4.089999749D-02 Lambda=-1.93249492D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.04809890 RMS(Int)= 0.01257275 Iteration 2 RMS(Cart)= 0.00651317 RMS(Int)= 0.00214593 Iteration 3 RMS(Cart)= 0.00029655 RMS(Int)= 0.00214252 Iteration 4 RMS(Cart)= 0.00000101 RMS(Int)= 0.00214252 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00214252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03477 0.05339 0.00000 -0.00567 -0.00413 2.03064 R2 2.02631 0.00411 0.00000 0.00263 0.00263 2.02894 R3 2.60337 0.00810 0.00000 0.03308 0.03314 2.63652 R4 1.59913 0.25143 0.00000 0.19222 0.19144 1.79056 R5 2.02886 0.00118 0.00000 -0.00137 -0.00137 2.02749 R6 2.54225 0.05226 0.00000 0.01759 0.01655 2.55880 R7 2.03306 0.00020 0.00000 -0.00076 -0.00076 2.03229 R8 2.59473 0.00815 0.00000 0.03026 0.02912 2.62385 R9 2.10065 0.02635 0.00000 0.00441 0.00357 2.10423 R10 2.04108 0.00178 0.00000 0.00261 0.00261 2.04369 R11 1.31182 0.31355 0.00000 0.14564 0.14594 1.45776 R12 2.02354 0.00346 0.00000 0.00146 0.00146 2.02501 R13 2.00252 0.05809 0.00000 0.00841 0.00729 2.00981 R14 2.61973 -0.00564 0.00000 0.04467 0.04575 2.66548 R15 2.02052 0.03965 0.00000 0.00379 0.00598 2.02650 R16 2.01560 0.00146 0.00000 -0.00014 -0.00014 2.01546 A1 1.89871 0.00307 0.00000 -0.00576 -0.00723 1.89148 A2 2.26364 -0.00097 0.00000 0.00351 0.00441 2.26804 A3 2.10944 -0.00105 0.00000 -0.00652 -0.00795 2.10148 A4 2.06246 0.06607 0.00000 -0.03575 -0.03639 2.02606 A5 2.05356 -0.00335 0.00000 -0.00142 -0.00158 2.05198 A6 2.13445 0.01031 0.00000 -0.01546 -0.01434 2.12011 A7 2.08559 -0.00733 0.00000 0.01439 0.01351 2.09910 A8 2.06615 -0.00553 0.00000 0.01050 0.01103 2.07718 A9 2.17601 0.00958 0.00000 -0.00981 -0.00994 2.16607 A10 2.02715 -0.00378 0.00000 -0.00361 -0.00418 2.02297 A11 2.34060 -0.02396 0.00000 0.02580 0.02660 2.36719 A12 2.05101 0.00805 0.00000 -0.00847 -0.00885 2.04216 A13 1.89071 0.01588 0.00000 -0.01808 -0.01870 1.87201 A14 2.58641 0.03494 0.00000 0.01834 0.01495 2.60136 A15 2.05160 0.01222 0.00000 -0.00808 -0.01004 2.04155 A16 2.04400 0.01169 0.00000 -0.03299 -0.03574 2.00826 A17 2.11737 -0.02016 0.00000 0.00030 -0.00196 2.11541 A18 1.66096 0.08414 0.00000 0.00134 0.00362 1.66457 A19 2.07400 -0.01005 0.00000 0.02072 0.02518 2.09918 A20 2.13456 0.00882 0.00000 -0.01906 -0.02177 2.11280 A21 2.07054 0.00177 0.00000 -0.00476 -0.00723 2.06331 A22 2.07328 0.05339 0.00000 -0.13761 -0.13568 1.93760 D1 0.71897 0.01971 0.00000 0.14205 0.14207 0.86104 D2 -2.58645 0.02720 0.00000 0.07878 0.07684 -2.50961 D3 -2.92239 -0.00547 0.00000 0.07866 0.08165 -2.84074 D4 0.36837 -0.00187 0.00000 0.09657 0.09794 0.46631 D5 0.03835 0.00312 0.00000 0.00903 0.00998 0.04833 D6 -2.95408 0.00673 0.00000 0.02694 0.02627 -2.92781 D7 1.28983 0.02175 0.00000 -0.16726 -0.16162 1.12821 D8 2.97023 -0.00032 0.00000 -0.01663 -0.01331 2.95692 D9 0.01416 -0.00163 0.00000 0.00293 0.00642 0.02058 D10 -0.01955 0.00299 0.00000 0.00296 0.00475 -0.01480 D11 -2.97563 0.00168 0.00000 0.02252 0.02448 -2.95115 D12 -0.24183 0.00320 0.00000 -0.03116 -0.02778 -0.26961 D13 2.84866 0.00318 0.00000 -0.05365 -0.05157 2.79709 D14 3.08155 0.00213 0.00000 -0.01337 -0.01010 3.07145 D15 -0.11115 0.00210 0.00000 -0.03586 -0.03389 -0.14503 D16 1.28942 0.01071 0.00000 0.20735 0.21050 1.49992 D17 -1.80443 0.01078 0.00000 0.22829 0.23262 -1.57182 D18 -0.05530 0.02735 0.00000 -0.24754 -0.24278 -0.29808 D19 -2.46317 0.01212 0.00000 0.01717 0.01909 -2.44408 D20 1.08358 -0.00118 0.00000 0.13702 0.14154 1.22513 D21 -2.96933 -0.00482 0.00000 0.06989 0.07101 -2.89832 D22 0.07393 0.00185 0.00000 0.03240 0.03216 0.10609 D23 -0.23122 0.00858 0.00000 -0.04400 -0.04375 -0.27497 D24 2.81204 0.01525 0.00000 -0.08148 -0.08260 2.72944 D25 -1.68360 0.02291 0.00000 0.11477 0.11138 -1.57222 D26 1.55268 0.01605 0.00000 0.15175 0.15005 1.70273 Item Value Threshold Converged? Maximum Force 0.313551 0.000450 NO RMS Force 0.055132 0.000300 NO Maximum Displacement 0.193392 0.001800 NO RMS Displacement 0.047758 0.001200 NO Predicted change in Energy=-7.193947D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.004429 1.465537 -0.425345 2 1 0 -0.273746 1.227905 -1.438114 3 1 0 0.195018 2.518873 -0.366446 4 6 0 -0.130592 0.704645 0.737266 5 1 0 -0.066442 1.218910 1.676701 6 6 0 -0.136961 -0.648860 0.699129 7 1 0 -0.063003 -1.197017 1.621425 8 6 0 0.001467 -1.395651 -0.463204 9 1 0 -0.070048 -1.189376 -1.555101 10 1 0 0.306958 -2.426980 -0.350845 11 6 0 1.145735 0.979503 -1.813661 12 1 0 2.102758 1.460601 -1.844498 13 1 0 0.304899 1.558587 -2.111630 14 6 0 1.173366 -0.418378 -1.999968 15 1 0 0.267874 -0.954133 -2.207440 16 1 0 2.097608 -0.946966 -2.062148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074571 0.000000 3 H 1.073669 1.742072 0.000000 4 C 1.395184 2.242002 2.148400 0.000000 5 H 2.117373 3.121719 2.435717 1.072903 0.000000 6 C 2.398475 2.847589 3.358600 1.354058 2.109309 7 H 3.358853 3.909659 4.222090 2.098243 2.416561 8 C 2.861445 2.812336 3.920500 2.422770 3.379310 9 H 2.886039 2.428667 3.903111 2.974211 4.030434 10 H 3.905663 3.857143 4.947144 3.344026 4.188422 11 C 1.867225 1.489183 2.316885 2.865621 3.702609 12 H 2.540523 2.422204 2.635157 3.496402 4.142788 13 H 1.716945 0.947526 1.994967 3.005841 3.821614 14 C 2.723192 2.262755 3.500430 3.233255 4.211381 15 H 3.017419 2.376237 3.931456 3.403178 4.463232 16 H 3.594142 3.277621 4.302011 3.940738 4.832507 6 7 8 9 10 6 C 0.000000 7 H 1.075442 0.000000 8 C 1.388481 2.095064 0.000000 9 H 2.319093 3.176544 1.113509 0.000000 10 H 2.112160 2.353621 1.081475 1.767492 0.000000 11 C 3.257451 4.242417 2.962168 2.499803 3.800987 12 H 3.992018 4.875047 3.805466 3.439072 4.535326 13 H 3.601171 4.654504 3.396601 2.828712 4.357191 14 C 3.009187 3.905045 2.165653 1.529190 2.739480 15 H 2.950463 3.850803 1.818865 0.771412 2.370179 16 H 3.564663 4.277789 2.674276 2.239329 2.885382 11 12 13 14 15 11 C 0.000000 12 H 1.071587 0.000000 13 H 1.063546 1.820236 0.000000 14 C 1.410513 2.102024 2.162197 0.000000 15 H 2.159780 3.054418 2.514819 1.072377 0.000000 16 H 2.163120 2.417390 3.081242 1.066534 1.835507 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 0.046834 1.384347 -0.276221 2 1 0 0.748178 0.929724 -0.951599 3 1 0 0.365612 2.391554 -0.084704 4 6 0 -1.221127 0.957639 0.119676 5 1 0 -1.869116 1.681667 0.574666 6 6 0 -1.559117 -0.353550 0.115343 7 1 0 -2.477330 -0.657076 0.585801 8 6 0 -0.696656 -1.378690 -0.249521 9 1 0 0.276605 -1.446971 -0.786182 10 1 0 -0.947448 -2.375020 0.088146 11 6 0 1.598057 0.446489 0.171725 12 1 0 2.154748 0.800576 1.016129 13 1 0 1.663528 1.017592 -0.723086 14 6 0 1.390663 -0.948209 0.134976 15 1 0 1.047251 -1.420192 -0.764632 16 1 0 1.686044 -1.570008 0.949598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8967917 3.6779188 2.2466889 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 231.8358164621 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= 4.74D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999464 -0.000477 0.002910 -0.032600 Ang= -3.75 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=4724341. 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) = -231.279837597 A.U. after 15 cycles NFock= 15 Conv=0.43D-08 -V/T= 1.9976 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 -0.017072957 0.004618952 0.032801314 2 1 -0.127847783 -0.017199496 0.107388175 3 1 -0.004501380 0.003735810 0.004878950 4 6 0.002072716 0.019654838 -0.007895162 5 1 0.002917098 -0.002015761 0.001856265 6 6 0.001787805 -0.017240324 -0.007639317 7 1 0.000144737 0.001691586 0.000949151 8 6 0.000905464 -0.030157573 0.011136243 9 1 -0.116501294 -0.051334419 0.179489248 10 1 0.001045750 0.000030921 0.004038483 11 6 0.058931231 -0.013811811 -0.031133348 12 1 0.002005833 0.003266663 0.009640427 13 1 0.083116032 0.016390351 -0.119173951 14 6 0.023600039 0.021301786 -0.011270895 15 1 0.089057871 0.064383128 -0.175256728 16 1 0.000338838 -0.003314651 0.000191145 ------------------------------------------------------------------- Cartesian Forces: Max 0.179489248 RMS 0.055899373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.231372014 RMS 0.040094491 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08479 0.00155 0.00546 0.01571 0.01630 Eigenvalues --- 0.02224 0.02517 0.02694 0.03076 0.03257 Eigenvalues --- 0.03412 0.04951 0.06502 0.07153 0.07751 Eigenvalues --- 0.09566 0.11213 0.11821 0.12317 0.13298 Eigenvalues --- 0.14931 0.15373 0.16394 0.18426 0.20416 Eigenvalues --- 0.23550 0.29728 0.31853 0.37165 0.38888 Eigenvalues --- 0.39051 0.39464 0.39731 0.39881 0.39995 Eigenvalues --- 0.44382 0.48724 0.68107 0.69648 0.71346 Eigenvalues --- 0.90108 1.69626 Eigenvectors required to have negative eigenvalues: A4 A22 A18 A14 D24 1 -0.42162 -0.37827 -0.29008 -0.26093 -0.24940 R6 D7 D13 D12 R14 1 -0.24325 -0.19129 -0.17540 -0.17470 0.17383 RFO step: Lambda0=1.073818885D-02 Lambda=-1.37631646D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.627 Iteration 1 RMS(Cart)= 0.04260783 RMS(Int)= 0.00439347 Iteration 2 RMS(Cart)= 0.00513505 RMS(Int)= 0.00106118 Iteration 3 RMS(Cart)= 0.00005092 RMS(Int)= 0.00106083 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00106083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03064 0.02786 0.00000 -0.04237 -0.04124 1.98941 R2 2.02894 0.00310 0.00000 0.00144 0.00144 2.03038 R3 2.63652 -0.00024 0.00000 0.02242 0.02369 2.66021 R4 1.79056 0.19053 0.00000 0.21990 0.22084 2.01141 R5 2.02749 0.00083 0.00000 -0.00125 -0.00125 2.02624 R6 2.55880 0.02662 0.00000 0.00145 0.00181 2.56061 R7 2.03229 -0.00004 0.00000 -0.00072 -0.00072 2.03157 R8 2.62385 -0.00007 0.00000 0.01476 0.01391 2.63776 R9 2.10423 0.01076 0.00000 -0.02519 -0.02652 2.07771 R10 2.04369 0.00069 0.00000 -0.00018 -0.00018 2.04351 R11 1.45776 0.23137 0.00000 0.14706 0.14592 1.60367 R12 2.02501 0.00298 0.00000 0.00540 0.00540 2.03041 R13 2.00981 0.03736 0.00000 0.01867 0.01796 2.02777 R14 2.66548 -0.01213 0.00000 0.01762 0.01741 2.68289 R15 2.02650 0.02535 0.00000 0.01011 0.01030 2.03680 R16 2.01546 0.00193 0.00000 0.00270 0.00270 2.01816 A1 1.89148 0.00510 0.00000 -0.00008 -0.00182 1.88966 A2 2.26804 -0.00352 0.00000 -0.00058 0.00196 2.27000 A3 2.10148 -0.00069 0.00000 -0.00861 -0.01034 2.09114 A4 2.02606 0.03557 0.00000 -0.04458 -0.04609 1.97997 A5 2.05198 -0.00190 0.00000 -0.00625 -0.00747 2.04451 A6 2.12011 0.00861 0.00000 -0.00018 0.00183 2.12194 A7 2.09910 -0.00697 0.00000 0.00192 0.00071 2.09980 A8 2.07718 -0.00514 0.00000 0.00210 0.00200 2.07918 A9 2.16607 0.00724 0.00000 0.00042 0.00032 2.16639 A10 2.02297 -0.00169 0.00000 -0.00668 -0.00672 2.01625 A11 2.36719 -0.02251 0.00000 -0.01540 -0.01733 2.34986 A12 2.04216 0.00730 0.00000 0.00157 0.00253 2.04469 A13 1.87201 0.01519 0.00000 0.01411 0.01507 1.88708 A14 2.60136 0.01370 0.00000 -0.07750 -0.07739 2.52397 A15 2.04155 0.01030 0.00000 0.02387 0.02338 2.06493 A16 2.00826 0.01119 0.00000 -0.01017 -0.01132 1.99694 A17 2.11541 -0.01764 0.00000 -0.05282 -0.05519 2.06022 A18 1.66457 0.05386 0.00000 0.04795 0.04670 1.71128 A19 2.09918 -0.00997 0.00000 -0.00293 -0.00380 2.09538 A20 2.11280 0.00831 0.00000 0.00382 0.00336 2.11616 A21 2.06331 0.00179 0.00000 -0.00910 -0.00996 2.05335 A22 1.93760 0.03890 0.00000 -0.02158 -0.02132 1.91628 D1 0.86104 0.01755 0.00000 0.14777 0.14756 1.00860 D2 -2.50961 0.02221 0.00000 0.09945 0.09900 -2.41061 D3 -2.84074 -0.00412 0.00000 0.05354 0.05356 -2.78718 D4 0.46631 -0.00163 0.00000 0.08428 0.08431 0.55063 D5 0.04833 0.00158 0.00000 0.00136 0.00144 0.04977 D6 -2.92781 0.00407 0.00000 0.03210 0.03220 -2.89561 D7 1.12821 0.00324 0.00000 -0.15675 -0.15469 0.97352 D8 2.95692 0.00015 0.00000 -0.03339 -0.03359 2.92333 D9 0.02058 -0.00202 0.00000 -0.00781 -0.00801 0.01257 D10 -0.01480 0.00218 0.00000 -0.00107 -0.00112 -0.01592 D11 -2.95115 0.00001 0.00000 0.02452 0.02446 -2.92669 D12 -0.26961 0.00261 0.00000 -0.05643 -0.05647 -0.32608 D13 2.79709 0.00305 0.00000 -0.05000 -0.05002 2.74708 D14 3.07145 0.00092 0.00000 -0.03248 -0.03263 3.03882 D15 -0.14503 0.00136 0.00000 -0.02605 -0.02617 -0.17121 D16 1.49992 0.00734 0.00000 0.08744 0.08737 1.58729 D17 -1.57182 0.00700 0.00000 0.08169 0.08158 -1.49024 D18 -0.29808 0.01453 0.00000 -0.01605 -0.01437 -0.31245 D19 -2.44408 0.00945 0.00000 0.00052 0.00170 -2.44238 D20 1.22513 -0.00218 0.00000 0.08326 0.08535 1.31048 D21 -2.89832 -0.00266 0.00000 0.04914 0.04972 -2.84860 D22 0.10609 -0.00148 0.00000 -0.02246 -0.02228 0.08381 D23 -0.27497 0.00872 0.00000 -0.02219 -0.02025 -0.29522 D24 2.72944 0.00990 0.00000 -0.09379 -0.09226 2.63719 D25 -1.57222 0.00952 0.00000 -0.02042 -0.01859 -1.59080 D26 1.70273 0.00783 0.00000 0.04820 0.04986 1.75259 Item Value Threshold Converged? Maximum Force 0.231372 0.000450 NO RMS Force 0.040094 0.000300 NO Maximum Displacement 0.163000 0.001800 NO RMS Displacement 0.044499 0.001200 NO Predicted change in Energy=-6.523748D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038360 1.474935 -0.432112 2 1 0 -0.360002 1.267941 -1.412917 3 1 0 0.175042 2.525644 -0.362314 4 6 0 -0.153099 0.704646 0.740562 5 1 0 -0.065833 1.221627 1.675877 6 6 0 -0.139499 -0.649809 0.703992 7 1 0 -0.025343 -1.196981 1.622318 8 6 0 0.000473 -1.400241 -0.464612 9 1 0 -0.129640 -1.192388 -1.536392 10 1 0 0.367757 -2.411980 -0.360369 11 6 0 1.182630 0.978429 -1.787983 12 1 0 2.157583 1.428824 -1.820317 13 1 0 0.348604 1.543211 -2.157920 14 6 0 1.178519 -0.427059 -1.988481 15 1 0 0.261766 -0.933314 -2.243393 16 1 0 2.089865 -0.976287 -2.079816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.052748 0.000000 3 H 1.074431 1.723908 0.000000 4 C 1.407720 2.235528 2.154077 0.000000 5 H 2.123331 3.103116 2.431605 1.072239 0.000000 6 C 2.411535 2.864907 3.364439 1.355017 2.110038 7 H 3.370458 3.924346 4.223370 2.100000 2.419540 8 C 2.875622 2.854544 3.931096 2.430346 3.385304 9 H 2.888317 2.474173 3.910889 2.963749 4.018732 10 H 3.908732 3.896063 4.941384 3.346147 4.187767 11 C 1.890958 1.613755 2.332732 2.872746 3.690004 12 H 2.598347 2.555405 2.694301 3.524456 4.148479 13 H 1.769976 1.064390 2.054142 3.058774 3.869518 14 C 2.742383 2.360370 3.517079 3.240624 4.206435 15 H 3.028279 2.433476 3.938321 3.429142 4.484614 16 H 3.640434 3.388681 4.345098 3.976299 4.856242 6 7 8 9 10 6 C 0.000000 7 H 1.075059 0.000000 8 C 1.395842 2.096964 0.000000 9 H 2.305170 3.160435 1.099475 0.000000 10 H 2.120240 2.358346 1.081378 1.765741 0.000000 11 C 3.257165 4.221583 2.967638 2.549078 3.767887 12 H 3.996178 4.848892 3.807186 3.490380 4.481819 13 H 3.638423 4.683876 3.413561 2.845789 4.344548 14 C 3.006028 3.883289 2.158021 1.581579 2.692210 15 H 2.988054 3.885315 1.857514 0.848627 2.396553 16 H 3.581374 4.269497 2.674730 2.295259 2.825486 11 12 13 14 15 11 C 0.000000 12 H 1.074445 0.000000 13 H 1.073048 1.843763 0.000000 14 C 1.419723 2.105029 2.144629 0.000000 15 H 2.170288 3.058236 2.479521 1.077827 0.000000 16 H 2.174662 2.420017 3.063651 1.067962 1.835906 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 0.013888 1.398102 -0.297185 2 1 0 0.676484 1.006950 -1.015687 3 1 0 0.309010 2.408451 -0.081548 4 6 0 -1.247753 0.933335 0.119865 5 1 0 -1.892726 1.638686 0.605855 6 6 0 -1.551421 -0.387208 0.124687 7 1 0 -2.438264 -0.718379 0.634184 8 6 0 -0.665676 -1.395797 -0.258170 9 1 0 0.262169 -1.426463 -0.847244 10 1 0 -0.854431 -2.389613 0.124037 11 6 0 1.587449 0.478712 0.207144 12 1 0 2.144935 0.804675 1.065858 13 1 0 1.695272 1.028205 -0.708205 14 6 0 1.405762 -0.926902 0.124365 15 1 0 1.108544 -1.378833 -0.807906 16 1 0 1.735520 -1.575123 0.906422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8252529 3.6578722 2.2388637 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 230.6017063042 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= 5.02D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999941 -0.002783 -0.000812 -0.010512 Ang= -1.25 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=4724326. 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) = -231.349143742 A.U. after 15 cycles NFock= 15 Conv=0.51D-08 -V/T= 1.9988 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 0.001314172 0.004886508 0.030841265 2 1 -0.106507553 -0.013393382 0.069375460 3 1 -0.005211208 0.003450721 0.006175498 4 6 0.001115760 0.017232028 -0.013633734 5 1 0.002017210 -0.001972707 0.001982967 6 6 0.003487539 -0.014030754 -0.010345831 7 1 -0.000674143 0.002056963 0.001477446 8 6 0.010351568 -0.022140581 0.006925955 9 1 -0.099690177 -0.040896894 0.139968063 10 1 -0.002844869 -0.000322630 0.003898927 11 6 0.032047180 -0.013873025 -0.025505349 12 1 -0.001379044 0.004696906 0.011274959 13 1 0.075482895 0.005199805 -0.085401735 14 6 0.012804770 0.017413493 -0.004488455 15 1 0.077353515 0.054296805 -0.134409490 16 1 0.000332384 -0.002603256 0.001864055 ------------------------------------------------------------------- Cartesian Forces: Max 0.139968063 RMS 0.043925629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.177703345 RMS 0.029424345 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.09678 0.00255 0.00797 0.01544 0.01692 Eigenvalues --- 0.02392 0.02446 0.02907 0.03066 0.03377 Eigenvalues --- 0.03460 0.04854 0.06616 0.06978 0.09440 Eigenvalues --- 0.09821 0.11229 0.11732 0.12485 0.13179 Eigenvalues --- 0.15040 0.15431 0.16237 0.18311 0.21000 Eigenvalues --- 0.23707 0.29648 0.32027 0.37144 0.38884 Eigenvalues --- 0.39049 0.39464 0.39731 0.39867 0.39997 Eigenvalues --- 0.44298 0.48552 0.67433 0.69062 0.69550 Eigenvalues --- 0.85952 1.64096 Eigenvectors required to have negative eigenvalues: A4 A22 A18 A14 R6 1 0.43699 0.37490 0.30951 0.28054 0.23126 D24 R11 D4 R14 D13 1 0.22916 -0.17114 -0.16963 -0.16498 0.16466 RFO step: Lambda0=8.089120396D-04 Lambda=-1.03856227D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.600 Iteration 1 RMS(Cart)= 0.06925695 RMS(Int)= 0.00273618 Iteration 2 RMS(Cart)= 0.00385639 RMS(Int)= 0.00090352 Iteration 3 RMS(Cart)= 0.00002415 RMS(Int)= 0.00090341 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00090341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98941 0.02683 0.00000 -0.00746 -0.00808 1.98132 R2 2.03038 0.00274 0.00000 0.00555 0.00555 2.03593 R3 2.66021 -0.00743 0.00000 -0.02129 -0.02111 2.63910 R4 2.01141 0.13794 0.00000 0.19749 0.19759 2.20899 R5 2.02624 0.00094 0.00000 0.00160 0.00160 2.02784 R6 2.56061 0.01863 0.00000 0.06820 0.06900 2.62961 R7 2.03157 0.00014 0.00000 0.00038 0.00038 2.03195 R8 2.63776 -0.00474 0.00000 -0.02127 -0.02055 2.61721 R9 2.07771 0.00441 0.00000 -0.02699 -0.02675 2.05095 R10 2.04351 -0.00029 0.00000 -0.00317 -0.00317 2.04034 R11 1.60367 0.17770 0.00000 0.11546 0.11534 1.71901 R12 2.03041 0.00038 0.00000 0.00247 0.00247 2.03288 R13 2.02777 0.01605 0.00000 -0.02951 -0.02948 1.99829 R14 2.68289 -0.01279 0.00000 -0.03522 -0.03606 2.64683 R15 2.03680 0.01349 0.00000 0.01348 0.01271 2.04950 R16 2.01816 0.00146 0.00000 0.00432 0.00432 2.02247 A1 1.88966 0.00677 0.00000 0.02543 0.02552 1.91518 A2 2.27000 -0.00475 0.00000 -0.01809 -0.01833 2.25167 A3 2.09114 -0.00184 0.00000 -0.01413 -0.01421 2.07693 A4 1.97997 0.00872 0.00000 0.04727 0.04562 2.02559 A5 2.04451 -0.00173 0.00000 0.00001 -0.00055 2.04396 A6 2.12194 0.00859 0.00000 0.02456 0.02530 2.14724 A7 2.09980 -0.00680 0.00000 -0.02508 -0.02526 2.07454 A8 2.07918 -0.00518 0.00000 -0.01969 -0.02051 2.05867 A9 2.16639 0.00648 0.00000 0.02159 0.02289 2.18927 A10 2.01625 -0.00066 0.00000 0.00112 0.00063 2.01688 A11 2.34986 -0.01941 0.00000 -0.06381 -0.06385 2.28601 A12 2.04469 0.00605 0.00000 0.01533 0.01531 2.05999 A13 1.88708 0.01342 0.00000 0.04939 0.04938 1.93646 A14 2.52397 -0.00305 0.00000 -0.02339 -0.02154 2.50243 A15 2.06493 0.00432 0.00000 0.00033 0.00005 2.06498 A16 1.99694 0.01014 0.00000 0.03136 0.03146 2.02840 A17 2.06022 -0.00937 0.00000 -0.02364 -0.02273 2.03749 A18 1.71128 0.02584 0.00000 0.08580 0.08403 1.79531 A19 2.09538 -0.00753 0.00000 -0.01695 -0.01762 2.07776 A20 2.11616 0.00567 0.00000 0.01166 0.01215 2.12831 A21 2.05335 0.00200 0.00000 0.00390 0.00414 2.05749 A22 1.91628 0.02011 0.00000 0.07921 0.07927 1.99555 D1 1.00860 0.01334 0.00000 0.13581 0.13521 1.14381 D2 -2.41061 0.01419 0.00000 0.10655 0.10637 -2.30424 D3 -2.78718 -0.00230 0.00000 0.02367 0.02228 -2.76490 D4 0.55063 -0.00181 0.00000 0.02962 0.02830 0.57893 D5 0.04977 -0.00032 0.00000 -0.00343 -0.00375 0.04602 D6 -2.89561 0.00017 0.00000 0.00252 0.00228 -2.89334 D7 0.97352 -0.00402 0.00000 -0.10045 -0.10422 0.86930 D8 2.92333 0.00190 0.00000 0.00957 0.00878 2.93211 D9 0.01257 -0.00130 0.00000 -0.00636 -0.00759 0.00498 D10 -0.01592 0.00177 0.00000 0.01270 0.01205 -0.00388 D11 -2.92669 -0.00143 0.00000 -0.00323 -0.00432 -2.93101 D12 -0.32608 0.00263 0.00000 0.00184 0.00129 -0.32479 D13 2.74708 0.00462 0.00000 0.02440 0.02461 2.77168 D14 3.03882 0.00012 0.00000 -0.01093 -0.01211 3.02671 D15 -0.17121 0.00210 0.00000 0.01163 0.01121 -0.15999 D16 1.58729 0.00346 0.00000 0.04555 0.04617 1.63346 D17 -1.49024 0.00169 0.00000 0.02496 0.02475 -1.46549 D18 -0.31245 0.00363 0.00000 -0.04120 -0.04001 -0.35246 D19 -2.44238 0.01110 0.00000 0.07672 0.07619 -2.36619 D20 1.31048 -0.00100 0.00000 0.05228 0.05053 1.36101 D21 -2.84860 -0.00418 0.00000 -0.00840 -0.00894 -2.85753 D22 0.08381 -0.00316 0.00000 -0.01579 -0.01584 0.06797 D23 -0.29522 0.00583 0.00000 0.00549 0.00601 -0.28921 D24 2.63719 0.00685 0.00000 -0.00191 -0.00089 2.63629 D25 -1.59080 0.00170 0.00000 -0.01281 -0.01117 -1.60197 D26 1.75259 0.00022 0.00000 -0.00671 -0.00564 1.74695 Item Value Threshold Converged? Maximum Force 0.177703 0.000450 NO RMS Force 0.029424 0.000300 NO Maximum Displacement 0.249017 0.001800 NO RMS Displacement 0.070758 0.001200 NO Predicted change in Energy=-5.064906D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.058878 1.509220 -0.389949 2 1 0 -0.389567 1.319445 -1.366639 3 1 0 0.146476 2.560379 -0.273248 4 6 0 -0.183358 0.712986 0.750606 5 1 0 -0.109278 1.205359 1.701185 6 6 0 -0.160133 -0.677784 0.710903 7 1 0 -0.064447 -1.207073 1.641969 8 6 0 -0.008945 -1.446084 -0.431462 9 1 0 -0.146313 -1.198317 -1.479152 10 1 0 0.337552 -2.462283 -0.317280 11 6 0 1.242129 0.979625 -1.873712 12 1 0 2.202006 1.458934 -1.952091 13 1 0 0.390368 1.503434 -2.217693 14 6 0 1.231063 -0.412373 -2.028686 15 1 0 0.289154 -0.912870 -2.225055 16 1 0 2.132636 -0.975398 -2.153573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.048472 0.000000 3 H 1.077369 1.738610 0.000000 4 C 1.396550 2.212022 2.137739 0.000000 5 H 2.113697 3.082714 2.408294 1.073089 0.000000 6 C 2.450534 2.890976 3.398274 1.391531 2.128256 7 H 3.392193 3.942172 4.231577 2.120211 2.413575 8 C 2.956018 2.944075 4.012597 2.467648 3.404174 9 H 2.919721 2.531987 3.958248 2.937052 3.986675 10 H 3.991902 3.991406 5.026489 3.390290 4.210161 11 C 2.043195 1.742135 2.502145 2.998359 3.828466 12 H 2.748529 2.660538 2.873482 3.681165 4.330446 13 H 1.882154 1.168950 2.226540 3.124863 3.961831 14 C 2.835829 2.462507 3.618722 3.315341 4.280831 15 H 3.058638 2.486116 3.986649 3.423630 4.478952 16 H 3.753189 3.499583 4.470143 4.080285 4.963974 6 7 8 9 10 6 C 0.000000 7 H 1.075261 0.000000 8 C 1.384969 2.087899 0.000000 9 H 2.251108 3.122207 1.085317 0.000000 10 H 2.118794 2.361316 1.079703 1.783727 0.000000 11 C 3.375438 4.341521 3.086962 2.612830 3.884259 12 H 4.151723 5.016141 3.954712 3.577605 4.639476 13 H 3.692890 4.738216 3.471272 2.851829 4.397871 14 C 3.084026 3.972859 2.270970 1.678351 2.815920 15 H 2.979425 3.894286 1.894771 0.909661 2.458176 16 H 3.681112 4.391695 2.788114 2.387079 2.967343 11 12 13 14 15 11 C 0.000000 12 H 1.075752 0.000000 13 H 1.057448 1.831545 0.000000 14 C 1.400641 2.109594 2.100668 0.000000 15 H 2.147823 3.059243 2.418434 1.084551 0.000000 16 H 2.166434 2.443641 3.030547 1.070247 1.845927 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 -0.038074 1.448269 -0.285806 2 1 0 0.609552 1.084506 -1.025771 3 1 0 0.213168 2.469657 -0.052633 4 6 0 -1.273197 0.943733 0.126826 5 1 0 -1.937030 1.623340 0.625803 6 6 0 -1.573670 -0.414956 0.133062 7 1 0 -2.464532 -0.731806 0.645076 8 6 0 -0.713219 -1.429422 -0.252452 9 1 0 0.189793 -1.406535 -0.854083 10 1 0 -0.910029 -2.427011 0.110646 11 6 0 1.685372 0.461637 0.194754 12 1 0 2.297287 0.801990 1.011433 13 1 0 1.734008 0.987361 -0.721458 14 6 0 1.468683 -0.920000 0.117815 15 1 0 1.096138 -1.343817 -0.808382 16 1 0 1.836270 -1.593247 0.864172 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6822821 3.4213541 2.1147588 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 226.4995247693 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= 5.32D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 -0.003038 -0.007079 -0.002183 Ang= -0.92 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=4724070. 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) = -231.406615879 A.U. after 15 cycles NFock= 15 Conv=0.54D-08 -V/T= 1.9997 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 -0.021662913 0.004442494 0.052474620 2 1 -0.069894969 -0.011326775 0.051514880 3 1 -0.002232834 0.000627332 0.003574578 4 6 0.003841153 0.019214665 -0.029091145 5 1 0.004958971 -0.002221590 0.001183679 6 6 0.003972598 -0.018239931 -0.022691373 7 1 0.002041098 0.002767846 0.001505646 8 6 -0.007749198 -0.011049225 0.029874909 9 1 -0.075599414 -0.035538041 0.115271610 10 1 -0.005275752 -0.001132010 0.003188482 11 6 0.037993283 -0.043873277 -0.043534850 12 1 -0.002182244 0.004466504 0.014392736 13 1 0.048601568 0.006522694 -0.057177663 14 6 0.010385070 0.041106796 -0.025547458 15 1 0.073350684 0.047373778 -0.102890223 16 1 -0.000547102 -0.003141261 0.007951572 ------------------------------------------------------------------- Cartesian Forces: Max 0.115271610 RMS 0.037179355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158938256 RMS 0.027312889 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.16552 -0.00144 0.00766 0.01574 0.01635 Eigenvalues --- 0.02299 0.02561 0.02992 0.03141 0.03362 Eigenvalues --- 0.04636 0.04771 0.06302 0.07304 0.09470 Eigenvalues --- 0.10864 0.11243 0.11765 0.12422 0.13860 Eigenvalues --- 0.15006 0.15264 0.16175 0.18328 0.20134 Eigenvalues --- 0.23043 0.29660 0.31973 0.37182 0.38881 Eigenvalues --- 0.39049 0.39466 0.39722 0.39858 0.40002 Eigenvalues --- 0.44517 0.48729 0.62567 0.68466 0.69521 Eigenvalues --- 0.83296 1.58318 Eigenvectors required to have negative eigenvalues: A4 A22 A18 A14 R6 1 0.42445 0.41489 0.36109 0.26415 0.24205 R14 D24 R3 A11 D13 1 -0.21731 0.21720 -0.15410 -0.15205 0.14255 RFO step: Lambda0=3.943171570D-02 Lambda=-9.97499163D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.404 Iteration 1 RMS(Cart)= 0.07285461 RMS(Int)= 0.00628783 Iteration 2 RMS(Cart)= 0.00474124 RMS(Int)= 0.00149803 Iteration 3 RMS(Cart)= 0.00009295 RMS(Int)= 0.00149762 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00149762 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98132 0.02689 0.00000 0.05503 0.05685 2.03817 R2 2.03593 0.00057 0.00000 0.00031 0.00031 2.03624 R3 2.63910 -0.02432 0.00000 0.00232 0.00369 2.64279 R4 2.20899 0.11499 0.00000 0.15849 0.15974 2.36873 R5 2.02784 0.00037 0.00000 0.00180 0.00180 2.02964 R6 2.62961 0.01201 0.00000 -0.06281 -0.06321 2.56640 R7 2.03195 0.00012 0.00000 0.00064 0.00064 2.03259 R8 2.61721 -0.02207 0.00000 -0.00639 -0.00818 2.60903 R9 2.05095 0.01098 0.00000 -0.01051 -0.01230 2.03865 R10 2.04034 -0.00029 0.00000 0.00019 0.00019 2.04054 R11 1.71901 0.15894 0.00000 0.14147 0.14000 1.85901 R12 2.03288 -0.00101 0.00000 -0.00591 -0.00591 2.02696 R13 1.99829 0.02122 0.00000 0.01951 0.01888 2.01716 R14 2.64683 -0.03439 0.00000 0.01201 0.01261 2.65944 R15 2.04950 0.00852 0.00000 -0.01146 -0.01074 2.03877 R16 2.02247 0.00026 0.00000 -0.00197 -0.00197 2.02050 A1 1.91518 0.00495 0.00000 -0.00155 -0.00254 1.91264 A2 2.25167 -0.00283 0.00000 0.00349 0.00538 2.25705 A3 2.07693 -0.00090 0.00000 -0.00942 -0.01088 2.06604 A4 2.02559 0.02549 0.00000 -0.12494 -0.12321 1.90238 A5 2.04396 -0.00378 0.00000 -0.00927 -0.00992 2.03403 A6 2.14724 0.01210 0.00000 0.00137 0.00272 2.14995 A7 2.07454 -0.00802 0.00000 0.00372 0.00294 2.07748 A8 2.05867 -0.00529 0.00000 0.00986 0.01069 2.06936 A9 2.18927 0.00651 0.00000 -0.01061 -0.01272 2.17655 A10 2.01688 -0.00075 0.00000 -0.00673 -0.00624 2.01065 A11 2.28601 -0.01649 0.00000 0.02296 0.01987 2.30588 A12 2.05999 0.00543 0.00000 -0.00279 -0.00135 2.05865 A13 1.93646 0.01104 0.00000 -0.02102 -0.01964 1.91682 A14 2.50243 0.01570 0.00000 -0.06857 -0.07160 2.43083 A15 2.06498 0.00286 0.00000 -0.04633 -0.04594 2.01905 A16 2.02840 0.01072 0.00000 -0.00187 -0.00302 2.02538 A17 2.03749 -0.00327 0.00000 0.03545 0.03566 2.07315 A18 1.79531 0.03545 0.00000 -0.05551 -0.05213 1.74318 A19 2.07776 -0.00644 0.00000 -0.00424 -0.00182 2.07595 A20 2.12831 0.00699 0.00000 -0.00843 -0.00961 2.11870 A21 2.05749 0.00155 0.00000 0.01498 0.01363 2.07112 A22 1.99555 0.03211 0.00000 -0.08679 -0.08792 1.90763 D1 1.14381 0.00493 0.00000 0.03946 0.03779 1.18160 D2 -2.30424 0.00968 0.00000 0.00928 0.00641 -2.29783 D3 -2.76490 -0.00610 0.00000 0.03760 0.03840 -2.72650 D4 0.57893 -0.00677 0.00000 0.06120 0.06117 0.64010 D5 0.04602 -0.00017 0.00000 0.00645 0.00625 0.05226 D6 -2.89334 -0.00084 0.00000 0.03006 0.02902 -2.86432 D7 0.86930 0.00565 0.00000 -0.06241 -0.05935 0.80995 D8 2.93211 0.00336 0.00000 -0.02035 -0.01941 2.91270 D9 0.00498 0.00086 0.00000 0.02342 0.02437 0.02935 D10 -0.00388 0.00216 0.00000 0.00508 0.00530 0.00142 D11 -2.93101 -0.00034 0.00000 0.04885 0.04909 -2.88193 D12 -0.32479 0.00671 0.00000 -0.03211 -0.03056 -0.35536 D13 2.77168 0.00641 0.00000 -0.05884 -0.05819 2.71349 D14 3.02671 0.00478 0.00000 0.00891 0.01002 3.03673 D15 -0.15999 0.00448 0.00000 -0.01782 -0.01761 -0.17760 D16 1.63346 0.00085 0.00000 0.11908 0.11940 1.75287 D17 -1.46549 0.00119 0.00000 0.14407 0.14506 -1.32043 D18 -0.35246 0.00559 0.00000 -0.14400 -0.14073 -0.49320 D19 -2.36619 0.01009 0.00000 0.04312 0.04551 -2.32068 D20 1.36101 -0.01131 0.00000 0.06536 0.06913 1.43014 D21 -2.85753 -0.01298 0.00000 -0.00631 -0.00499 -2.86252 D22 0.06797 -0.00143 0.00000 0.00812 0.00897 0.07694 D23 -0.28921 0.00544 0.00000 -0.04348 -0.04309 -0.33230 D24 2.63629 0.01699 0.00000 -0.02906 -0.02913 2.60716 D25 -1.60197 0.01371 0.00000 0.07928 0.07956 -1.52241 D26 1.74695 0.00190 0.00000 0.06823 0.06881 1.81576 Item Value Threshold Converged? Maximum Force 0.158938 0.000450 NO RMS Force 0.027313 0.000300 NO Maximum Displacement 0.290281 0.001800 NO RMS Displacement 0.073307 0.001200 NO Predicted change in Energy=-2.779790D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.067041 1.496576 -0.414940 2 1 0 -0.492591 1.334115 -1.392587 3 1 0 0.183726 2.538051 -0.298663 4 6 0 -0.153535 0.701654 0.732418 5 1 0 -0.010209 1.199605 1.673198 6 6 0 -0.150043 -0.655987 0.698076 7 1 0 -0.004527 -1.193373 1.618375 8 6 0 -0.029064 -1.412994 -0.450173 9 1 0 -0.199370 -1.182254 -1.490165 10 1 0 0.359134 -2.416236 -0.356434 11 6 0 1.192851 0.954730 -1.822719 12 1 0 2.146048 1.446003 -1.798481 13 1 0 0.395158 1.513937 -2.259061 14 6 0 1.221199 -0.440451 -2.004916 15 1 0 0.314392 -0.947562 -2.295602 16 1 0 2.144336 -0.978615 -2.042202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078554 0.000000 3 H 1.077532 1.761685 0.000000 4 C 1.398504 2.242903 2.132892 0.000000 5 H 2.109916 3.106416 2.391085 1.074041 0.000000 6 C 2.424710 2.906667 3.362554 1.358079 2.100866 7 H 3.372552 3.961350 4.199286 2.097201 2.393613 8 C 2.910031 2.941022 3.959671 2.426057 3.366710 9 H 2.889593 2.535274 3.925189 2.913946 3.964328 10 H 3.936387 3.982987 4.957728 3.342105 4.162947 11 C 1.965392 1.780354 2.418261 2.899229 3.705233 12 H 2.610461 2.672019 2.700506 3.499655 4.094229 13 H 1.901239 1.253480 2.221862 3.147986 3.965575 14 C 2.817740 2.541871 3.585962 3.269143 4.211256 15 H 3.107441 2.583158 4.019246 3.479622 4.524054 16 H 3.696585 3.567087 4.387580 3.975177 4.815694 6 7 8 9 10 6 C 0.000000 7 H 1.075598 0.000000 8 C 1.380642 2.080319 0.000000 9 H 2.251174 3.114660 1.078808 0.000000 10 H 2.114173 2.351066 1.079805 1.766348 0.000000 11 C 3.279051 4.229561 2.997178 2.572075 3.769415 12 H 3.990387 4.823503 3.837044 3.536068 4.493267 13 H 3.708162 4.745923 3.466838 2.866027 4.366640 14 C 3.038573 3.898402 2.219509 1.683228 2.713738 15 H 3.043488 3.934634 1.933958 0.983748 2.432977 16 H 3.588508 4.250125 2.728903 2.416439 2.845262 11 12 13 14 15 11 C 0.000000 12 H 1.072624 0.000000 13 H 1.067437 1.811730 0.000000 14 C 1.407313 2.111083 2.136953 0.000000 15 H 2.148028 3.054709 2.463095 1.078869 0.000000 16 H 2.165946 2.436837 3.052780 1.069202 1.847667 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 -0.042291 1.432014 -0.302906 2 1 0 0.585527 1.114393 -1.120365 3 1 0 0.206312 2.443949 -0.028573 4 6 0 -1.261885 0.905405 0.134229 5 1 0 -1.903010 1.570482 0.682131 6 6 0 -1.544107 -0.422992 0.124554 7 1 0 -2.405628 -0.769718 0.667208 8 6 0 -0.667229 -1.410023 -0.279210 9 1 0 0.216803 -1.383958 -0.896977 10 1 0 -0.811519 -2.406141 0.111824 11 6 0 1.606003 0.484717 0.195612 12 1 0 2.113436 0.870838 1.058134 13 1 0 1.767512 1.019363 -0.714052 14 6 0 1.454577 -0.913404 0.142133 15 1 0 1.195517 -1.374924 -0.797998 16 1 0 1.764647 -1.538581 0.952197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7327562 3.5712004 2.2003385 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 228.6873434156 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= 5.30D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000127 0.004877 -0.007390 Ang= 1.01 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=4724160. 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) = -231.433483394 A.U. after 15 cycles NFock= 15 Conv=0.53D-08 -V/T= 1.9998 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 -0.008557287 0.003936146 0.007486290 2 1 -0.060634109 -0.005056317 0.062935682 3 1 -0.004271541 0.000890908 0.003103190 4 6 0.000216030 0.028358550 -0.013936824 5 1 0.002154948 -0.001882300 0.000800710 6 6 0.005177913 -0.024567490 -0.009008562 7 1 -0.000086567 0.002827183 0.001738977 8 6 0.008186709 -0.016041494 0.006128856 9 1 -0.075325579 -0.022664286 0.092901738 10 1 -0.006683404 -0.001846374 0.003371453 11 6 0.025660231 -0.018098144 -0.025645602 12 1 -0.000035614 0.003223788 0.011064855 13 1 0.047343102 -0.002547418 -0.050549024 14 6 0.004155519 0.024089914 -0.007191264 15 1 0.063631827 0.032428276 -0.087569485 16 1 -0.000932178 -0.003050943 0.004369010 ------------------------------------------------------------------- Cartesian Forces: Max 0.092901738 RMS 0.030561799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.122948692 RMS 0.020357562 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18791 0.00574 0.01159 0.01557 0.01781 Eigenvalues --- 0.02506 0.02680 0.03022 0.03169 0.03568 Eigenvalues --- 0.04552 0.04803 0.06999 0.07918 0.09177 Eigenvalues --- 0.09789 0.11133 0.11703 0.12297 0.13428 Eigenvalues --- 0.14975 0.15261 0.16180 0.18228 0.20205 Eigenvalues --- 0.22956 0.29692 0.31972 0.37475 0.38878 Eigenvalues --- 0.39050 0.39466 0.39718 0.39871 0.40000 Eigenvalues --- 0.44928 0.50043 0.62849 0.68421 0.69434 Eigenvalues --- 0.82966 1.57852 Eigenvectors required to have negative eigenvalues: A4 A22 A18 A14 R14 1 -0.44849 -0.42411 -0.35074 -0.30387 0.21731 D24 R6 R3 D2 D20 1 -0.21178 -0.21033 0.16122 -0.13930 0.13779 RFO step: Lambda0=8.034662869D-03 Lambda=-8.49355665D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.501 Iteration 1 RMS(Cart)= 0.05050137 RMS(Int)= 0.00296526 Iteration 2 RMS(Cart)= 0.00256338 RMS(Int)= 0.00078479 Iteration 3 RMS(Cart)= 0.00002390 RMS(Int)= 0.00078474 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00078474 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03817 -0.00337 0.00000 -0.03235 -0.03132 2.00685 R2 2.03624 0.00020 0.00000 -0.00240 -0.00240 2.03384 R3 2.64279 -0.01005 0.00000 -0.00227 -0.00127 2.64152 R4 2.36873 0.09075 0.00000 0.20718 0.20780 2.57653 R5 2.02964 0.00012 0.00000 -0.00089 -0.00089 2.02876 R6 2.56640 0.02655 0.00000 0.02487 0.02501 2.59141 R7 2.03259 0.00006 0.00000 -0.00017 -0.00017 2.03242 R8 2.60903 -0.00458 0.00000 -0.00346 -0.00427 2.60476 R9 2.03865 0.00430 0.00000 -0.01098 -0.01211 2.02654 R10 2.04054 -0.00039 0.00000 -0.00080 -0.00080 2.03974 R11 1.85901 0.12295 0.00000 0.15378 0.15297 2.01198 R12 2.02696 0.00169 0.00000 0.00156 0.00156 2.02852 R13 2.01716 0.00935 0.00000 0.02080 0.02007 2.03723 R14 2.65944 -0.01816 0.00000 -0.00817 -0.00817 2.65126 R15 2.03877 0.00677 0.00000 -0.00937 -0.00892 2.02985 R16 2.02050 0.00058 0.00000 0.00036 0.00036 2.02086 A1 1.91264 0.00398 0.00000 0.00127 0.00012 1.91276 A2 2.25705 -0.00385 0.00000 -0.01492 -0.01367 2.24338 A3 2.06604 0.00011 0.00000 0.00100 -0.00011 2.06594 A4 1.90238 0.00451 0.00000 -0.09132 -0.09035 1.81203 A5 2.03403 -0.00126 0.00000 -0.00505 -0.00557 2.02846 A6 2.14995 0.00618 0.00000 0.00196 0.00301 2.15297 A7 2.07748 -0.00459 0.00000 -0.00097 -0.00167 2.07581 A8 2.06936 -0.00379 0.00000 -0.00689 -0.00648 2.06288 A9 2.17655 0.00275 0.00000 -0.00122 -0.00209 2.17446 A10 2.01065 0.00183 0.00000 0.00462 0.00490 2.01554 A11 2.30588 -0.01781 0.00000 -0.01811 -0.01996 2.28592 A12 2.05865 0.00631 0.00000 0.00305 0.00394 2.06259 A13 1.91682 0.01157 0.00000 0.01553 0.01644 1.93326 A14 2.43083 -0.00453 0.00000 -0.09031 -0.09105 2.33978 A15 2.01905 0.00604 0.00000 0.01926 0.01993 2.03897 A16 2.02538 0.00760 0.00000 -0.00317 -0.00309 2.02229 A17 2.07315 -0.00820 0.00000 -0.02996 -0.03113 2.04202 A18 1.74318 0.01702 0.00000 -0.00372 -0.00442 1.73876 A19 2.07595 -0.00278 0.00000 0.00645 0.00645 2.08240 A20 2.11870 0.00399 0.00000 0.00199 0.00204 2.12074 A21 2.07112 -0.00064 0.00000 -0.01283 -0.01312 2.05800 A22 1.90763 0.01551 0.00000 -0.04149 -0.04200 1.86563 D1 1.18160 0.00601 0.00000 0.07633 0.07626 1.25787 D2 -2.29783 0.00719 0.00000 0.03357 0.03311 -2.26473 D3 -2.72650 -0.00321 0.00000 0.03800 0.03857 -2.68793 D4 0.64010 -0.00426 0.00000 0.05895 0.05949 0.69959 D5 0.05226 -0.00142 0.00000 -0.00823 -0.00808 0.04418 D6 -2.86432 -0.00247 0.00000 0.01271 0.01284 -2.85148 D7 0.80995 0.00151 0.00000 -0.06768 -0.06522 0.74472 D8 2.91270 0.00298 0.00000 -0.01654 -0.01632 2.89638 D9 0.02935 -0.00104 0.00000 -0.00051 -0.00012 0.02923 D10 0.00142 0.00145 0.00000 0.00538 0.00558 0.00701 D11 -2.88193 -0.00257 0.00000 0.02141 0.02179 -2.86014 D12 -0.35536 0.00431 0.00000 -0.02971 -0.02946 -0.38482 D13 2.71349 0.00645 0.00000 -0.01959 -0.01982 2.69367 D14 3.03673 0.00116 0.00000 -0.01267 -0.01217 3.02456 D15 -0.17760 0.00330 0.00000 -0.00255 -0.00254 -0.18014 D16 1.75287 -0.00104 0.00000 0.07083 0.07022 1.82309 D17 -1.32043 -0.00299 0.00000 0.06161 0.06141 -1.25902 D18 -0.49320 -0.00040 0.00000 -0.05365 -0.05218 -0.54538 D19 -2.32068 0.00997 0.00000 0.04348 0.04417 -2.27651 D20 1.43014 -0.00175 0.00000 0.06677 0.06775 1.49789 D21 -2.86252 -0.00556 0.00000 0.00999 0.01048 -2.85205 D22 0.07694 -0.00237 0.00000 -0.01663 -0.01619 0.06074 D23 -0.33230 0.00564 0.00000 -0.00583 -0.00494 -0.33724 D24 2.60716 0.00883 0.00000 -0.03245 -0.03161 2.57555 D25 -1.52241 0.00169 0.00000 0.01666 0.01813 -1.50428 D26 1.81576 -0.00196 0.00000 0.04088 0.04217 1.85793 Item Value Threshold Converged? Maximum Force 0.122949 0.000450 NO RMS Force 0.020358 0.000300 NO Maximum Displacement 0.189926 0.001800 NO RMS Displacement 0.050785 0.001200 NO Predicted change in Energy=-3.393693D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.094205 1.509239 -0.433042 2 1 0 -0.581676 1.358928 -1.364483 3 1 0 0.162426 2.548711 -0.323598 4 6 0 -0.144893 0.713196 0.714859 5 1 0 0.038658 1.212909 1.647143 6 6 0 -0.131262 -0.657678 0.682957 7 1 0 0.057668 -1.185461 1.600818 8 6 0 -0.033692 -1.412668 -0.466130 9 1 0 -0.259326 -1.172436 -1.486629 10 1 0 0.381647 -2.405998 -0.389606 11 6 0 1.196056 0.937049 -1.782011 12 1 0 2.154449 1.413191 -1.697977 13 1 0 0.418773 1.492906 -2.281068 14 6 0 1.217845 -0.450867 -1.985947 15 1 0 0.332436 -0.944070 -2.341757 16 1 0 2.135559 -0.999749 -1.997406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.061981 0.000000 3 H 1.076261 1.747201 0.000000 4 C 1.397831 2.220678 2.131185 0.000000 5 H 2.105383 3.078316 2.384011 1.073573 0.000000 6 C 2.437695 2.908880 3.373475 1.371313 2.111308 7 H 3.379506 3.959253 4.202188 2.104959 2.398892 8 C 2.922721 2.964636 3.968790 2.434420 3.371174 9 H 2.885947 2.554727 3.921409 2.900905 3.949581 10 H 3.944287 4.006624 4.959995 3.350590 4.166830 11 C 1.952407 1.874204 2.406826 2.842993 3.629706 12 H 2.581808 2.756907 2.673289 3.405692 3.963144 13 H 1.917971 1.363442 2.238778 3.146624 3.956480 14 C 2.824005 2.626756 3.588144 3.241365 4.166290 15 H 3.137506 2.663543 4.037497 3.509597 4.544248 16 H 3.703256 3.653397 4.391634 3.935864 4.751377 6 7 8 9 10 6 C 0.000000 7 H 1.075508 0.000000 8 C 1.378380 2.081405 0.000000 9 H 2.233490 3.103704 1.072398 0.000000 10 H 2.114258 2.357214 1.079383 1.770870 0.000000 11 C 3.221954 4.152650 2.960572 2.579789 3.711875 12 H 3.896385 4.693776 3.780329 3.543507 4.409180 13 H 3.703106 4.730020 3.455587 2.862691 4.333643 14 C 2.997650 3.840640 2.191175 1.718142 2.658960 15 H 3.073423 3.959503 1.967640 1.064695 2.439374 16 H 3.527015 4.159247 2.687184 2.454829 2.763831 11 12 13 14 15 11 C 0.000000 12 H 1.073448 0.000000 13 H 1.078056 1.832736 0.000000 14 C 1.402988 2.105912 2.122232 0.000000 15 H 2.144240 3.048092 2.439260 1.074150 0.000000 16 H 2.163388 2.431522 3.039926 1.069394 1.836554 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 -0.064423 1.444924 -0.326181 2 1 0 0.504403 1.171132 -1.180159 3 1 0 0.172313 2.456161 -0.043880 4 6 0 -1.258271 0.887267 0.140377 5 1 0 -1.886858 1.532534 0.724386 6 6 0 -1.514662 -0.459845 0.133186 7 1 0 -2.345828 -0.822008 0.711734 8 6 0 -0.627639 -1.422876 -0.297735 9 1 0 0.216279 -1.357396 -0.956183 10 1 0 -0.723059 -2.420102 0.104137 11 6 0 1.557910 0.505949 0.219946 12 1 0 2.004685 0.892966 1.115993 13 1 0 1.771564 1.031887 -0.696540 14 6 0 1.451818 -0.890895 0.142830 15 1 0 1.270871 -1.352739 -0.809932 16 1 0 1.747228 -1.519581 0.955904 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6577810 3.6652438 2.2378112 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 229.0979062137 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= 5.44D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 -0.002014 0.001242 -0.009451 Ang= -1.12 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=4724243. 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) = -231.467575268 A.U. after 14 cycles NFock= 14 Conv=0.99D-08 -V/T= 2.0001 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 0.003738456 0.001928592 0.008473967 2 1 -0.052844615 -0.006636641 0.039888348 3 1 -0.003679505 0.001637630 0.004103792 4 6 -0.001703363 0.009925430 -0.008717613 5 1 0.001323220 -0.002594753 0.001682438 6 6 0.005035164 -0.004476938 -0.003206558 7 1 -0.000568360 0.002757246 0.001728379 8 6 0.013909946 -0.011917433 -0.000717740 9 1 -0.068569246 -0.019261724 0.074602456 10 1 -0.008428147 -0.002312361 0.002971072 11 6 0.010022312 -0.005361704 -0.023734050 12 1 -0.002509071 0.004326750 0.008934903 13 1 0.047252699 -0.004276364 -0.037887199 14 6 0.003771783 0.012658540 0.000058903 15 1 0.053729730 0.026031288 -0.072306242 16 1 -0.000481003 -0.002427557 0.004125146 ------------------------------------------------------------------- Cartesian Forces: Max 0.074602456 RMS 0.024723170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.098839603 RMS 0.015801906 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19630 0.00710 0.01317 0.01597 0.01659 Eigenvalues --- 0.02456 0.02810 0.02910 0.03271 0.03581 Eigenvalues --- 0.04301 0.04795 0.06483 0.07214 0.09379 Eigenvalues --- 0.09943 0.11159 0.11609 0.12392 0.13241 Eigenvalues --- 0.14954 0.15466 0.16270 0.18108 0.20990 Eigenvalues --- 0.23389 0.29804 0.31878 0.37734 0.38875 Eigenvalues --- 0.39052 0.39465 0.39731 0.39872 0.40013 Eigenvalues --- 0.44824 0.49787 0.62060 0.68376 0.69335 Eigenvalues --- 0.82476 1.56893 Eigenvectors required to have negative eigenvalues: A4 A22 A18 A14 R6 1 -0.43642 -0.41347 -0.36470 -0.32785 -0.22131 R14 D24 R3 D20 D2 1 0.21698 -0.21088 0.16083 0.15397 -0.13923 RFO step: Lambda0=4.157229323D-04 Lambda=-6.97979681D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.506 Iteration 1 RMS(Cart)= 0.04427430 RMS(Int)= 0.00272495 Iteration 2 RMS(Cart)= 0.00412766 RMS(Int)= 0.00062943 Iteration 3 RMS(Cart)= 0.00001414 RMS(Int)= 0.00062937 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00062937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00685 0.00799 0.00000 0.01931 0.01919 2.02605 R2 2.03384 0.00112 0.00000 0.00341 0.00341 2.03725 R3 2.64152 -0.00467 0.00000 -0.01349 -0.01323 2.62829 R4 2.57653 0.06958 0.00000 0.21855 0.21876 2.79529 R5 2.02876 0.00048 0.00000 0.00192 0.00192 2.03068 R6 2.59141 0.00654 0.00000 0.00477 0.00512 2.59653 R7 2.03242 0.00002 0.00000 0.00039 0.00039 2.03281 R8 2.60476 -0.00038 0.00000 -0.00869 -0.00855 2.59621 R9 2.02654 0.00264 0.00000 -0.01677 -0.01684 2.00969 R10 2.03974 -0.00090 0.00000 -0.00329 -0.00329 2.03645 R11 2.01198 0.09884 0.00000 0.15892 0.15868 2.17066 R12 2.02852 0.00038 0.00000 -0.00172 -0.00172 2.02681 R13 2.03723 -0.00501 0.00000 -0.04037 -0.04040 1.99683 R14 2.65126 -0.00836 0.00000 -0.01874 -0.01908 2.63219 R15 2.02985 0.00656 0.00000 0.00234 0.00200 2.03185 R16 2.02086 0.00079 0.00000 0.00088 0.00088 2.02174 A1 1.91276 0.00419 0.00000 0.01929 0.01857 1.93134 A2 2.24338 -0.00222 0.00000 -0.01879 -0.01895 2.22443 A3 2.06594 -0.00242 0.00000 -0.01763 -0.01798 2.04796 A4 1.81203 0.00007 0.00000 -0.00142 -0.00170 1.81033 A5 2.02846 0.00027 0.00000 0.00316 0.00312 2.03158 A6 2.15297 0.00505 0.00000 0.01170 0.01155 2.16452 A7 2.07581 -0.00487 0.00000 -0.01678 -0.01672 2.05909 A8 2.06288 -0.00338 0.00000 -0.01351 -0.01355 2.04933 A9 2.17446 0.00176 0.00000 0.01121 0.01094 2.18539 A10 2.01554 0.00254 0.00000 0.00385 0.00408 2.01963 A11 2.28592 -0.01344 0.00000 -0.03429 -0.03508 2.25084 A12 2.06259 0.00503 0.00000 0.01011 0.01022 2.07280 A13 1.93326 0.00858 0.00000 0.02597 0.02610 1.95937 A14 2.33978 -0.01085 0.00000 -0.08052 -0.07949 2.26029 A15 2.03897 0.00158 0.00000 -0.02371 -0.02358 2.01539 A16 2.02229 0.00752 0.00000 0.03038 0.03095 2.05325 A17 2.04202 -0.00347 0.00000 -0.00031 -0.00062 2.04140 A18 1.73876 0.00295 0.00000 -0.01954 -0.02090 1.71786 A19 2.08240 -0.00407 0.00000 -0.02459 -0.02594 2.05646 A20 2.12074 0.00323 0.00000 0.01068 0.01153 2.13227 A21 2.05800 0.00102 0.00000 0.01222 0.01280 2.07079 A22 1.86563 0.00786 0.00000 0.02509 0.02387 1.88950 D1 1.25787 0.00228 0.00000 0.08404 0.08484 1.34270 D2 -2.26473 0.00069 0.00000 0.03055 0.03121 -2.23351 D3 -2.68793 -0.00237 0.00000 0.03918 0.03862 -2.64930 D4 0.69959 -0.00369 0.00000 0.05057 0.05050 0.75010 D5 0.04418 -0.00288 0.00000 -0.01167 -0.01144 0.03274 D6 -2.85148 -0.00420 0.00000 -0.00028 0.00044 -2.85104 D7 0.74472 -0.00297 0.00000 -0.09145 -0.09189 0.65284 D8 2.89638 0.00265 0.00000 -0.00217 -0.00290 2.89348 D9 0.02923 -0.00176 0.00000 -0.00938 -0.00983 0.01940 D10 0.00701 0.00056 0.00000 0.00673 0.00644 0.01344 D11 -2.86014 -0.00384 0.00000 -0.00047 -0.00049 -2.86063 D12 -0.38482 0.00264 0.00000 -0.01830 -0.01906 -0.40388 D13 2.69367 0.00663 0.00000 0.02268 0.02197 2.71563 D14 3.02456 -0.00082 0.00000 -0.02283 -0.02337 3.00120 D15 -0.18014 0.00317 0.00000 0.01815 0.01766 -0.16248 D16 1.82309 -0.00273 0.00000 0.04784 0.04679 1.86987 D17 -1.25902 -0.00646 0.00000 0.00948 0.00821 -1.25080 D18 -0.54538 -0.00491 0.00000 -0.06789 -0.06847 -0.61386 D19 -2.27651 0.00923 0.00000 0.09365 0.09291 -2.18359 D20 1.49789 -0.00222 0.00000 0.07277 0.07133 1.56922 D21 -2.85205 -0.00387 0.00000 -0.00300 -0.00356 -2.85561 D22 0.06074 -0.00281 0.00000 -0.01013 -0.01010 0.05065 D23 -0.33724 0.00537 0.00000 -0.00174 -0.00145 -0.33869 D24 2.57555 0.00643 0.00000 -0.00886 -0.00799 2.56757 D25 -1.50428 -0.00278 0.00000 0.01082 0.01252 -1.49177 D26 1.85793 -0.00412 0.00000 0.01766 0.01875 1.87667 Item Value Threshold Converged? Maximum Force 0.098840 0.000450 NO RMS Force 0.015802 0.000300 NO Maximum Displacement 0.158678 0.001800 NO RMS Displacement 0.046391 0.001200 NO Predicted change in Energy=-3.088004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087383 1.516864 -0.414062 2 1 0 -0.619696 1.386575 -1.335553 3 1 0 0.176126 2.552284 -0.270184 4 6 0 -0.143727 0.709017 0.716696 5 1 0 0.051024 1.189956 1.657713 6 6 0 -0.136987 -0.664532 0.681226 7 1 0 0.051312 -1.182969 1.604768 8 6 0 -0.052787 -1.427169 -0.458412 9 1 0 -0.307604 -1.166921 -1.457581 10 1 0 0.336280 -2.429378 -0.384113 11 6 0 1.199865 0.937416 -1.835706 12 1 0 2.128065 1.465672 -1.737064 13 1 0 0.440734 1.447413 -2.365037 14 6 0 1.256677 -0.445837 -1.989126 15 1 0 0.377676 -0.946996 -2.352819 16 1 0 2.180889 -0.984194 -1.964623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072137 0.000000 3 H 1.078068 1.768394 0.000000 4 C 1.390829 2.212997 2.115153 0.000000 5 H 2.101970 3.073787 2.363975 1.074591 0.000000 6 C 2.441435 2.916753 3.369143 1.374024 2.104282 7 H 3.374020 3.962107 4.181284 2.099124 2.373516 8 C 2.944570 3.001320 3.990473 2.439762 3.367210 9 H 2.887928 2.575390 3.934004 2.876365 3.922823 10 H 3.969032 4.047299 4.985537 3.360314 4.165334 11 C 2.003456 1.939768 2.471173 2.893468 3.686134 12 H 2.580923 2.778068 2.672551 3.428484 3.989314 13 H 2.022383 1.479206 2.383100 3.222406 4.049775 14 C 2.852984 2.702900 3.620922 3.258264 4.174788 15 H 3.169490 2.734070 4.077125 3.526494 4.556055 16 H 3.715452 3.722842 4.404188 3.931955 4.731234 6 7 8 9 10 6 C 0.000000 7 H 1.075715 0.000000 8 C 1.373855 2.080187 0.000000 9 H 2.203633 3.083351 1.063485 0.000000 10 H 2.115091 2.364401 1.077644 1.777840 0.000000 11 C 3.269305 4.201436 3.009541 2.616042 3.766723 12 H 3.939080 4.742999 3.841822 3.597379 4.495818 13 H 3.751505 4.778065 3.484538 2.866745 4.354822 14 C 3.020084 3.861650 2.240713 1.802630 2.712496 15 H 3.090322 3.978026 2.001160 1.148663 2.464745 16 H 3.532032 4.161149 2.730240 2.546189 2.826509 11 12 13 14 15 11 C 0.000000 12 H 1.072539 0.000000 13 H 1.056678 1.800492 0.000000 14 C 1.392894 2.115825 2.095582 0.000000 15 H 2.120002 3.043679 2.395271 1.075210 0.000000 16 H 2.161391 2.460978 3.016817 1.069858 1.844900 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 -0.058851 1.458051 -0.314678 2 1 0 0.477031 1.200034 -1.206718 3 1 0 0.167601 2.468185 -0.013712 4 6 0 -1.249090 0.905757 0.146524 5 1 0 -1.871099 1.544181 0.746744 6 6 0 -1.527339 -0.439751 0.135314 7 1 0 -2.364041 -0.777441 0.721027 8 6 0 -0.673866 -1.421564 -0.306394 9 1 0 0.140528 -1.343710 -0.985881 10 1 0 -0.794514 -2.422863 0.073290 11 6 0 1.611520 0.472978 0.188641 12 1 0 2.055095 0.911193 1.061309 13 1 0 1.852323 0.941287 -0.727476 14 6 0 1.455563 -0.911012 0.168646 15 1 0 1.269989 -1.381520 -0.780175 16 1 0 1.719463 -1.526100 1.003284 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6265168 3.5709706 2.1967655 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 227.7835747988 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= 5.50D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 0.000548 -0.002490 0.008056 Ang= 0.97 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=4724170. 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) = -231.497681422 A.U. after 14 cycles NFock= 14 Conv=0.91D-08 -V/T= 2.0003 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 -0.007548295 0.006022569 0.004656570 2 1 -0.034129549 -0.004752301 0.037260569 3 1 -0.003088758 0.000306418 0.001144535 4 6 0.001408919 0.015131885 -0.010426283 5 1 0.002059394 -0.001992892 0.000549880 6 6 0.004534428 -0.013694877 -0.004390670 7 1 0.000114463 0.001948426 0.001227890 8 6 0.009165555 -0.005796376 0.006753488 9 1 -0.056507189 -0.013806212 0.055329480 10 1 -0.007903814 -0.002306959 0.002233007 11 6 0.022636698 -0.016493404 -0.015332772 12 1 -0.000891245 0.002345593 0.008569642 13 1 0.021792165 0.003287438 -0.030752212 14 6 0.000193397 0.013967386 -0.005674329 15 1 0.049559086 0.018393700 -0.056991648 16 1 -0.001395255 -0.002560393 0.005842851 ------------------------------------------------------------------- Cartesian Forces: Max 0.056991648 RMS 0.019794082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080960448 RMS 0.012940079 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19447 0.00932 0.01349 0.01616 0.01801 Eigenvalues --- 0.02488 0.02803 0.02857 0.03393 0.03541 Eigenvalues --- 0.03886 0.05060 0.06705 0.07752 0.08978 Eigenvalues --- 0.09615 0.11253 0.11641 0.12392 0.13126 Eigenvalues --- 0.14991 0.15431 0.16495 0.18020 0.20986 Eigenvalues --- 0.23267 0.30123 0.31826 0.38203 0.38878 Eigenvalues --- 0.39072 0.39468 0.39751 0.39884 0.40059 Eigenvalues --- 0.44757 0.49702 0.61700 0.68355 0.69301 Eigenvalues --- 0.82314 1.56438 Eigenvectors required to have negative eigenvalues: A4 A22 A18 A14 R6 1 -0.43443 -0.41856 -0.35930 -0.31901 -0.22129 R14 D24 R3 D2 D20 1 0.22082 -0.21097 0.16474 -0.14810 0.14192 RFO step: Lambda0=1.483082123D-03 Lambda=-5.82727514D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.467 Iteration 1 RMS(Cart)= 0.05822399 RMS(Int)= 0.00263599 Iteration 2 RMS(Cart)= 0.00284764 RMS(Int)= 0.00071470 Iteration 3 RMS(Cart)= 0.00001535 RMS(Int)= 0.00071467 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00071467 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02605 -0.00369 0.00000 -0.02804 -0.02717 1.99887 R2 2.03725 -0.00031 0.00000 -0.00149 -0.00149 2.03577 R3 2.62829 -0.00637 0.00000 -0.00742 -0.00650 2.62178 R4 2.79529 0.05306 0.00000 0.20763 0.20828 3.00358 R5 2.03068 -0.00004 0.00000 -0.00032 -0.00032 2.03036 R6 2.59653 0.01326 0.00000 0.01139 0.01152 2.60805 R7 2.03281 0.00014 0.00000 0.00033 0.00033 2.03313 R8 2.59621 -0.00375 0.00000 -0.01231 -0.01308 2.58313 R9 2.00969 0.00608 0.00000 0.00084 -0.00017 2.00953 R10 2.03645 -0.00055 0.00000 -0.00134 -0.00134 2.03511 R11 2.17066 0.08096 0.00000 0.15473 0.15396 2.32462 R12 2.02681 0.00117 0.00000 0.00173 0.00173 2.02853 R13 1.99683 0.01287 0.00000 0.02626 0.02560 2.02243 R14 2.63219 -0.00978 0.00000 -0.01660 -0.01663 2.61556 R15 2.03185 0.00233 0.00000 -0.01032 -0.00994 2.02191 R16 2.02174 0.00022 0.00000 0.00073 0.00073 2.02247 A1 1.93134 0.00128 0.00000 -0.00631 -0.00713 1.92421 A2 2.22443 -0.00065 0.00000 0.00229 0.00362 2.22805 A3 2.04796 0.00006 0.00000 -0.00801 -0.00905 2.03891 A4 1.81033 -0.00317 0.00000 -0.08822 -0.08701 1.72332 A5 2.03158 -0.00070 0.00000 -0.00778 -0.00842 2.02316 A6 2.16452 0.00502 0.00000 0.01737 0.01875 2.18327 A7 2.05909 -0.00378 0.00000 -0.01062 -0.01130 2.04779 A8 2.04933 -0.00175 0.00000 -0.00530 -0.00506 2.04427 A9 2.18539 0.00070 0.00000 -0.00103 -0.00147 2.18392 A10 2.01963 0.00180 0.00000 0.00583 0.00601 2.02564 A11 2.25084 -0.00937 0.00000 -0.01563 -0.01718 2.23366 A12 2.07280 0.00373 0.00000 0.00455 0.00525 2.07805 A13 1.95937 0.00567 0.00000 0.01141 0.01211 1.97148 A14 2.26029 -0.00827 0.00000 -0.09343 -0.09409 2.16620 A15 2.01539 0.00384 0.00000 0.02135 0.02198 2.03737 A16 2.05325 0.00449 0.00000 0.00731 0.00719 2.06043 A17 2.04140 -0.00268 0.00000 -0.01335 -0.01419 2.02721 A18 1.71786 0.00587 0.00000 0.00979 0.00970 1.72756 A19 2.05646 -0.00058 0.00000 0.01319 0.01351 2.06997 A20 2.13227 0.00243 0.00000 0.00284 0.00282 2.13509 A21 2.07079 -0.00093 0.00000 -0.01567 -0.01599 2.05480 A22 1.88950 0.00294 0.00000 -0.04084 -0.04096 1.84854 D1 1.34270 0.00140 0.00000 0.09274 0.09208 1.43478 D2 -2.23351 0.00328 0.00000 0.05920 0.05803 -2.17549 D3 -2.64930 -0.00379 0.00000 0.02136 0.02168 -2.62763 D4 0.75010 -0.00564 0.00000 0.02787 0.02806 0.77815 D5 0.03274 -0.00156 0.00000 -0.01352 -0.01360 0.01915 D6 -2.85104 -0.00341 0.00000 -0.00701 -0.00722 -2.85826 D7 0.65284 0.00455 0.00000 -0.04498 -0.04300 0.60983 D8 2.89348 0.00319 0.00000 0.00614 0.00631 2.89978 D9 0.01940 -0.00044 0.00000 0.00760 0.00779 0.02720 D10 0.01344 0.00087 0.00000 0.01226 0.01230 0.02574 D11 -2.86063 -0.00276 0.00000 0.01373 0.01378 -2.84685 D12 -0.40388 0.00411 0.00000 -0.00622 -0.00595 -0.40983 D13 2.71563 0.00652 0.00000 0.01402 0.01394 2.72958 D14 3.00120 0.00101 0.00000 -0.00328 -0.00298 2.99821 D15 -0.16248 0.00342 0.00000 0.01695 0.01691 -0.14557 D16 1.86987 -0.00309 0.00000 0.04133 0.04093 1.91080 D17 -1.25080 -0.00536 0.00000 0.02221 0.02209 -1.22871 D18 -0.61386 -0.00110 0.00000 -0.04893 -0.04737 -0.66123 D19 -2.18359 0.00778 0.00000 0.07461 0.07564 -2.10795 D20 1.56922 -0.00268 0.00000 0.04793 0.04902 1.61824 D21 -2.85561 -0.00550 0.00000 -0.01373 -0.01309 -2.86870 D22 0.05065 -0.00117 0.00000 -0.01401 -0.01350 0.03715 D23 -0.33869 0.00488 0.00000 0.01830 0.01901 -0.31968 D24 2.56757 0.00921 0.00000 0.01802 0.01860 2.58617 D25 -1.49177 0.00169 0.00000 0.02264 0.02360 -1.46816 D26 1.87667 -0.00294 0.00000 0.02052 0.02162 1.89829 Item Value Threshold Converged? Maximum Force 0.080960 0.000450 NO RMS Force 0.012940 0.000300 NO Maximum Displacement 0.199040 0.001800 NO RMS Displacement 0.058595 0.001200 NO Predicted change in Energy=-2.379851D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.128807 1.538969 -0.431133 2 1 0 -0.711278 1.433163 -1.307709 3 1 0 0.125372 2.574136 -0.275069 4 6 0 -0.122869 0.717490 0.686894 5 1 0 0.118846 1.194435 1.618816 6 6 0 -0.104210 -0.662195 0.657645 7 1 0 0.127721 -1.169299 1.577747 8 6 0 -0.058407 -1.424362 -0.476160 9 1 0 -0.364854 -1.155400 -1.458281 10 1 0 0.329788 -2.427161 -0.417097 11 6 0 1.207155 0.911519 -1.808013 12 1 0 2.128377 1.433612 -1.631736 13 1 0 0.463088 1.427285 -2.378739 14 6 0 1.258373 -0.461868 -1.972014 15 1 0 0.410001 -0.959366 -2.393378 16 1 0 2.172167 -1.013755 -1.895651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.057758 0.000000 3 H 1.077280 1.751613 0.000000 4 C 1.387388 2.199285 2.105737 0.000000 5 H 2.093401 3.051336 2.343164 1.074422 0.000000 6 C 2.455843 2.936269 3.375870 1.380122 2.102542 7 H 3.381733 3.975246 4.176869 2.101521 2.364108 8 C 2.964509 3.046828 4.007767 2.438111 3.358340 9 H 2.893160 2.615977 3.943316 2.857980 3.901822 10 H 3.992580 4.096231 5.007487 3.363410 4.159976 11 C 2.018486 2.050072 2.506883 2.833932 3.606607 12 H 2.558794 2.858082 2.674578 3.310133 3.829035 13 H 2.038623 1.589425 2.419658 3.200821 4.019101 14 C 2.881307 2.812822 3.657955 3.220016 4.115328 15 H 3.222173 2.856595 4.129634 3.547375 4.563040 16 H 3.735732 3.827184 4.437186 3.864446 4.630736 6 7 8 9 10 6 C 0.000000 7 H 1.075887 0.000000 8 C 1.366935 2.078036 0.000000 9 H 2.188225 3.075757 1.063396 0.000000 10 H 2.111523 2.366949 1.076935 1.784368 0.000000 11 C 3.205577 4.118052 2.971838 2.620244 3.721721 12 H 3.823365 4.591138 3.779603 3.598509 4.428978 13 H 3.729260 4.744312 3.467514 2.864087 4.326958 14 C 2.968479 3.792048 2.213116 1.838416 2.672529 15 H 3.108290 3.986676 2.027647 1.230137 2.463035 16 H 3.438722 4.033416 2.675633 2.578339 2.752853 11 12 13 14 15 11 C 0.000000 12 H 1.073454 0.000000 13 H 1.070223 1.825168 0.000000 14 C 1.384093 2.113183 2.089690 0.000000 15 H 2.116204 3.042903 2.387286 1.069947 0.000000 16 H 2.155368 2.461945 3.018775 1.070247 1.831916 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 -0.114839 1.482618 -0.343640 2 1 0 0.372668 1.289267 -1.262229 3 1 0 0.060754 2.499758 -0.035213 4 6 0 -1.248271 0.862109 0.161479 5 1 0 -1.864323 1.461875 0.805796 6 6 0 -1.479756 -0.498412 0.150004 7 1 0 -2.279089 -0.865285 0.769685 8 6 0 -0.614113 -1.439527 -0.333190 9 1 0 0.160538 -1.309443 -1.049992 10 1 0 -0.686056 -2.451316 0.028606 11 6 0 1.563010 0.508238 0.212857 12 1 0 1.918827 0.960658 1.118956 13 1 0 1.830656 0.991397 -0.703822 14 6 0 1.465097 -0.871695 0.169138 15 1 0 1.360811 -1.347846 -0.783328 16 1 0 1.698448 -1.489056 1.011659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5305973 3.6751549 2.2365901 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 228.2786989388 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= 5.58D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.003813 0.000609 -0.016939 Ang= -1.99 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=4724111. 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) = -231.520159753 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0004 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 0.001210404 0.003850168 0.012950737 2 1 -0.029551439 -0.009070358 0.017908745 3 1 -0.000561681 0.000601386 0.001010309 4 6 -0.001976209 0.009052556 -0.004192588 5 1 0.001761834 -0.001848859 0.001074853 6 6 0.003263759 -0.004039793 0.001168537 7 1 0.000253325 0.001970124 0.000943316 8 6 0.009550440 -0.005106663 -0.000847492 9 1 -0.050997988 -0.012052332 0.046735587 10 1 -0.008135782 -0.002468416 0.001912168 11 6 0.008714223 -0.002695063 -0.018114905 12 1 -0.003012078 0.002580679 0.005545352 13 1 0.025818823 0.000642286 -0.020917991 14 6 0.003351885 0.005813213 -0.001415885 15 1 0.041335026 0.014286108 -0.048960837 16 1 -0.001024540 -0.001515035 0.005200093 ------------------------------------------------------------------- Cartesian Forces: Max 0.050997988 RMS 0.016253314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069188027 RMS 0.010687358 Search for a saddle point. Step number 11 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19304 0.00914 0.01215 0.01503 0.01657 Eigenvalues --- 0.02669 0.02785 0.02913 0.03349 0.03725 Eigenvalues --- 0.04707 0.05564 0.06180 0.07344 0.09174 Eigenvalues --- 0.09809 0.11171 0.11625 0.12390 0.13088 Eigenvalues --- 0.14981 0.15507 0.17004 0.18035 0.21070 Eigenvalues --- 0.23428 0.30276 0.31875 0.38702 0.38889 Eigenvalues --- 0.39148 0.39474 0.39789 0.39905 0.40243 Eigenvalues --- 0.44681 0.49749 0.61595 0.68316 0.69242 Eigenvalues --- 0.82222 1.56356 Eigenvectors required to have negative eigenvalues: A4 A22 A18 A14 R14 1 -0.41742 -0.40816 -0.36804 -0.32568 0.22250 R6 D24 R3 D2 D20 1 -0.22071 -0.21439 0.16493 -0.16074 0.15189 RFO step: Lambda0=5.078010476D-04 Lambda=-4.71228501D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.05193011 RMS(Int)= 0.00261987 Iteration 2 RMS(Cart)= 0.00371170 RMS(Int)= 0.00074452 Iteration 3 RMS(Cart)= 0.00001767 RMS(Int)= 0.00074445 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00074445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99887 0.01066 0.00000 0.01517 0.01492 2.01380 R2 2.03577 0.00059 0.00000 0.00235 0.00235 2.03812 R3 2.62178 -0.00305 0.00000 -0.01371 -0.01362 2.60817 R4 3.00358 0.04117 0.00000 0.21302 0.21302 3.21660 R5 2.03036 0.00051 0.00000 0.00176 0.00176 2.03212 R6 2.60805 0.00525 0.00000 0.01681 0.01716 2.62521 R7 2.03313 -0.00007 0.00000 -0.00032 -0.00032 2.03281 R8 2.58313 0.00279 0.00000 0.00150 0.00180 2.58494 R9 2.00953 0.00468 0.00000 -0.00068 -0.00059 2.00893 R10 2.03511 -0.00053 0.00000 -0.00158 -0.00158 2.03353 R11 2.32462 0.06919 0.00000 0.17178 0.17173 2.49635 R12 2.02853 -0.00042 0.00000 -0.00277 -0.00277 2.02576 R13 2.02243 -0.00348 0.00000 -0.02439 -0.02434 1.99809 R14 2.61556 -0.00270 0.00000 -0.00955 -0.00989 2.60567 R15 2.02191 0.00491 0.00000 -0.00098 -0.00133 2.02057 R16 2.02247 0.00028 0.00000 0.00009 0.00009 2.02256 A1 1.92421 0.00292 0.00000 0.01871 0.01816 1.94236 A2 2.22805 -0.00172 0.00000 -0.03216 -0.03280 2.19525 A3 2.03891 -0.00105 0.00000 -0.00632 -0.00628 2.03263 A4 1.72332 0.00449 0.00000 0.00902 0.00888 1.73220 A5 2.02316 0.00105 0.00000 0.00977 0.01001 2.03317 A6 2.18327 0.00127 0.00000 -0.00612 -0.00684 2.17643 A7 2.04779 -0.00196 0.00000 -0.00670 -0.00645 2.04134 A8 2.04427 -0.00164 0.00000 -0.00758 -0.00749 2.03678 A9 2.18392 -0.00003 0.00000 0.00055 0.00007 2.18399 A10 2.02564 0.00233 0.00000 0.00707 0.00737 2.03301 A11 2.23366 -0.00549 0.00000 -0.00668 -0.00735 2.22631 A12 2.07805 0.00248 0.00000 0.00301 0.00306 2.08111 A13 1.97148 0.00302 0.00000 0.00374 0.00374 1.97521 A14 2.16620 -0.00543 0.00000 -0.08487 -0.08396 2.08224 A15 2.03737 0.00031 0.00000 -0.00626 -0.00652 2.03085 A16 2.06043 0.00474 0.00000 0.02172 0.02229 2.08272 A17 2.02721 0.00011 0.00000 -0.00317 -0.00320 2.02401 A18 1.72756 -0.00121 0.00000 -0.05573 -0.05701 1.67056 A19 2.06997 -0.00329 0.00000 -0.02065 -0.02183 2.04814 A20 2.13509 0.00228 0.00000 0.01000 0.01080 2.14588 A21 2.05480 0.00146 0.00000 0.00918 0.00973 2.06453 A22 1.84854 0.00443 0.00000 -0.00346 -0.00553 1.84301 D1 1.43478 -0.00487 0.00000 0.04447 0.04558 1.48036 D2 -2.17549 -0.00458 0.00000 -0.00204 -0.00075 -2.17624 D3 -2.62763 -0.00391 0.00000 0.02921 0.02884 -2.59879 D4 0.77815 -0.00524 0.00000 0.04367 0.04384 0.82200 D5 0.01915 -0.00273 0.00000 -0.01490 -0.01459 0.00456 D6 -2.85826 -0.00407 0.00000 -0.00045 0.00042 -2.85784 D7 0.60983 0.00027 0.00000 -0.07293 -0.07379 0.53604 D8 2.89978 0.00160 0.00000 -0.00654 -0.00715 2.89263 D9 0.02720 -0.00170 0.00000 -0.00770 -0.00794 0.01926 D10 0.02574 -0.00017 0.00000 0.00586 0.00567 0.03141 D11 -2.84685 -0.00347 0.00000 0.00470 0.00489 -2.84196 D12 -0.40983 0.00187 0.00000 -0.02050 -0.02125 -0.43108 D13 2.72958 0.00569 0.00000 0.02012 0.01932 2.74890 D14 2.99821 -0.00085 0.00000 -0.01964 -0.02000 2.97821 D15 -0.14557 0.00297 0.00000 0.02098 0.02058 -0.12499 D16 1.91080 -0.00355 0.00000 0.04876 0.04746 1.95827 D17 -1.22871 -0.00717 0.00000 0.01020 0.00895 -1.21977 D18 -0.66123 -0.00473 0.00000 -0.08038 -0.08070 -0.74193 D19 -2.10795 0.00577 0.00000 0.10032 0.09902 -2.00893 D20 1.61824 -0.00438 0.00000 0.07257 0.07034 1.68858 D21 -2.86870 -0.00368 0.00000 0.00500 0.00393 -2.86477 D22 0.03715 -0.00130 0.00000 -0.00123 -0.00134 0.03581 D23 -0.31968 0.00505 0.00000 0.02331 0.02323 -0.29645 D24 2.58617 0.00743 0.00000 0.01708 0.01796 2.60413 D25 -1.46816 -0.00068 0.00000 0.02898 0.03093 -1.43723 D26 1.89829 -0.00310 0.00000 0.03457 0.03554 1.93383 Item Value Threshold Converged? Maximum Force 0.069188 0.000450 NO RMS Force 0.010687 0.000300 NO Maximum Displacement 0.173979 0.001800 NO RMS Displacement 0.054095 0.001200 NO Predicted change in Energy=-1.991968D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.109384 1.541814 -0.406293 2 1 0 -0.736781 1.437998 -1.261405 3 1 0 0.158594 2.573219 -0.240127 4 6 0 -0.115925 0.721588 0.703703 5 1 0 0.142430 1.180891 1.641079 6 6 0 -0.114004 -0.666958 0.661014 7 1 0 0.117193 -1.178398 1.578698 8 6 0 -0.083854 -1.419381 -0.480945 9 1 0 -0.411015 -1.136631 -1.452109 10 1 0 0.274952 -2.432781 -0.433362 11 6 0 1.195050 0.910219 -1.864118 12 1 0 2.074719 1.490053 -1.666302 13 1 0 0.458842 1.366179 -2.470805 14 6 0 1.299077 -0.460744 -1.968494 15 1 0 0.479943 -0.982949 -2.415257 16 1 0 2.220626 -0.986919 -1.829157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065655 0.000000 3 H 1.078526 1.770150 0.000000 4 C 1.380183 2.181824 2.096357 0.000000 5 H 2.094137 3.043605 2.340464 1.075351 0.000000 6 C 2.453128 2.917942 3.374183 1.389203 2.107328 7 H 3.375067 3.954868 4.169468 2.104734 2.360248 8 C 2.962246 3.033158 4.007196 2.447073 3.363867 9 H 2.891155 2.602154 3.944152 2.861395 3.904487 10 H 3.993226 4.085607 5.011079 3.375758 4.168872 11 C 2.055654 2.091360 2.545026 2.889281 3.669833 12 H 2.522025 2.840983 2.622739 3.317588 3.842928 13 H 2.148474 1.702152 2.554020 3.289887 4.128200 14 C 2.904217 2.872267 3.673267 3.246657 4.130595 15 H 3.279890 2.944958 4.181003 3.603945 4.609771 16 H 3.721287 3.866370 4.410394 3.846277 4.589208 6 7 8 9 10 6 C 0.000000 7 H 1.075717 0.000000 8 C 1.367889 2.083416 0.000000 9 H 2.184971 3.076774 1.063081 0.000000 10 H 2.113546 2.376289 1.076097 1.785609 0.000000 11 C 3.252292 4.168582 2.995963 2.634158 3.750905 12 H 3.854816 4.634929 3.811734 3.622737 4.488644 13 H 3.777577 4.794796 3.466036 2.838741 4.314752 14 C 2.992263 3.807158 2.245948 1.909945 2.700813 15 H 3.148979 4.015155 2.061529 1.321014 2.464131 16 H 3.428385 4.009310 2.704686 2.662726 2.797214 11 12 13 14 15 11 C 0.000000 12 H 1.071988 0.000000 13 H 1.057341 1.809317 0.000000 14 C 1.378860 2.120979 2.072670 0.000000 15 H 2.097431 3.036443 2.349880 1.069241 0.000000 16 H 2.156887 2.486604 3.008765 1.070293 1.836711 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 -0.148434 1.483168 -0.327513 2 1 0 0.302015 1.298042 -1.275377 3 1 0 0.011448 2.501474 -0.010168 4 6 0 -1.271886 0.853523 0.168782 5 1 0 -1.895231 1.432608 0.826416 6 6 0 -1.483760 -0.519253 0.146886 7 1 0 -2.276856 -0.895862 0.768442 8 6 0 -0.605060 -1.443603 -0.347668 9 1 0 0.150841 -1.292337 -1.079702 10 1 0 -0.669052 -2.463184 -0.009518 11 6 0 1.598042 0.519676 0.169699 12 1 0 1.922067 1.047122 1.044894 13 1 0 1.883018 0.933891 -0.760454 14 6 0 1.489005 -0.854253 0.210758 15 1 0 1.420572 -1.369739 -0.723515 16 1 0 1.683740 -1.427561 1.093325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5262709 3.5841664 2.2040079 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 227.1620869233 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= 5.70D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.002138 -0.000859 -0.005854 Ang= 0.72 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=4724054. 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) = -231.538807715 A.U. after 14 cycles NFock= 14 Conv=0.69D-08 -V/T= 2.0007 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 -0.009224480 0.008572227 0.008262365 2 1 -0.017522969 -0.006771961 0.016355632 3 1 -0.001034314 -0.000153236 -0.001009615 4 6 0.002720656 0.003999807 -0.005006905 5 1 0.002094789 -0.001884878 0.000147655 6 6 0.002929712 -0.004506108 -0.003149819 7 1 0.000404102 0.000988656 0.000391728 8 6 0.006131902 -0.001127153 0.004229078 9 1 -0.042163455 -0.006931433 0.037182392 10 1 -0.007296254 -0.002340407 0.001869774 11 6 0.018272401 -0.011412832 -0.008739827 12 1 -0.001071371 0.001433327 0.003848815 13 1 0.008927231 0.006633532 -0.017383215 14 6 0.001412982 0.007248554 -0.003953692 15 1 0.037150493 0.007603281 -0.039048202 16 1 -0.001731424 -0.001351376 0.006003837 ------------------------------------------------------------------- Cartesian Forces: Max 0.042163455 RMS 0.013174618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056709321 RMS 0.008673998 Search for a saddle point. Step number 12 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19046 0.00905 0.01338 0.01599 0.02226 Eigenvalues --- 0.02734 0.02798 0.03200 0.03343 0.03708 Eigenvalues --- 0.04259 0.05135 0.06574 0.07748 0.09057 Eigenvalues --- 0.09940 0.11147 0.11731 0.12368 0.13039 Eigenvalues --- 0.14971 0.15472 0.17199 0.18073 0.21008 Eigenvalues --- 0.23295 0.30187 0.31943 0.38820 0.38903 Eigenvalues --- 0.39239 0.39477 0.39801 0.39914 0.40525 Eigenvalues --- 0.44622 0.49822 0.61507 0.68251 0.69264 Eigenvalues --- 0.82165 1.56084 Eigenvectors required to have negative eigenvalues: A4 A22 A18 A14 R14 1 -0.41666 -0.40141 -0.36460 -0.32365 0.22339 R6 D24 R3 D2 D21 1 -0.22318 -0.21722 0.16707 -0.15940 0.14439 RFO step: Lambda0=6.731596787D-04 Lambda=-3.55738168D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.473 Iteration 1 RMS(Cart)= 0.05394484 RMS(Int)= 0.00252728 Iteration 2 RMS(Cart)= 0.00294127 RMS(Int)= 0.00055385 Iteration 3 RMS(Cart)= 0.00001614 RMS(Int)= 0.00055379 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00055379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01380 0.00066 0.00000 0.00199 0.00251 2.01631 R2 2.03812 -0.00056 0.00000 0.00016 0.00016 2.03827 R3 2.60817 -0.00178 0.00000 -0.00168 -0.00100 2.60716 R4 3.21660 0.03042 0.00000 0.20797 0.20858 3.42518 R5 2.03212 -0.00017 0.00000 -0.00012 -0.00012 2.03200 R6 2.62521 0.00366 0.00000 -0.00252 -0.00244 2.62277 R7 2.03281 -0.00005 0.00000 -0.00013 -0.00013 2.03268 R8 2.58494 -0.00351 0.00000 -0.01175 -0.01234 2.57259 R9 2.00893 0.00318 0.00000 -0.01558 -0.01626 1.99268 R10 2.03353 -0.00015 0.00000 -0.00136 -0.00136 2.03217 R11 2.49635 0.05671 0.00000 0.16252 0.16189 2.65824 R12 2.02576 0.00061 0.00000 0.00107 0.00107 2.02683 R13 1.99809 0.01092 0.00000 0.01272 0.01228 2.01037 R14 2.60567 -0.00368 0.00000 -0.01072 -0.01076 2.59491 R15 2.02057 0.00356 0.00000 0.00436 0.00458 2.02515 R16 2.02256 -0.00004 0.00000 0.00076 0.00076 2.02332 A1 1.94236 -0.00020 0.00000 -0.01014 -0.01030 1.93207 A2 2.19525 0.00152 0.00000 0.01839 0.01887 2.21413 A3 2.03263 0.00059 0.00000 -0.01033 -0.01071 2.02193 A4 1.73220 -0.00148 0.00000 -0.06636 -0.06486 1.66734 A5 2.03317 -0.00002 0.00000 -0.00260 -0.00281 2.03036 A6 2.17643 0.00297 0.00000 0.01148 0.01193 2.18836 A7 2.04134 -0.00239 0.00000 -0.00901 -0.00921 2.03213 A8 2.03678 -0.00063 0.00000 0.00174 0.00218 2.03896 A9 2.18399 0.00067 0.00000 -0.00307 -0.00400 2.17999 A10 2.03301 0.00060 0.00000 0.00186 0.00231 2.03532 A11 2.22631 -0.00448 0.00000 -0.02155 -0.02326 2.20305 A12 2.08111 0.00188 0.00000 0.00905 0.00958 2.09069 A13 1.97521 0.00253 0.00000 0.01127 0.01177 1.98698 A14 2.08224 -0.00517 0.00000 -0.11031 -0.11094 1.97130 A15 2.03085 0.00090 0.00000 0.00278 0.00299 2.03384 A16 2.08272 0.00252 0.00000 0.00800 0.00791 2.09064 A17 2.02401 0.00097 0.00000 -0.00366 -0.00380 2.02021 A18 1.67056 0.00422 0.00000 -0.00314 -0.00284 1.66771 A19 2.04814 0.00030 0.00000 0.00995 0.01034 2.05848 A20 2.14588 0.00087 0.00000 -0.00531 -0.00536 2.14053 A21 2.06453 -0.00028 0.00000 -0.00394 -0.00424 2.06029 A22 1.84301 0.00062 0.00000 -0.03349 -0.03443 1.80858 D1 1.48036 -0.00297 0.00000 0.06374 0.06324 1.54360 D2 -2.17624 0.00116 0.00000 0.05505 0.05419 -2.12205 D3 -2.59879 -0.00512 0.00000 0.00145 0.00161 -2.59718 D4 0.82200 -0.00708 0.00000 0.00361 0.00369 0.82569 D5 0.00456 -0.00098 0.00000 -0.00700 -0.00715 -0.00259 D6 -2.85784 -0.00295 0.00000 -0.00484 -0.00506 -2.86290 D7 0.53604 0.00525 0.00000 -0.03733 -0.03677 0.49927 D8 2.89263 0.00262 0.00000 0.01207 0.01208 2.90471 D9 0.01926 -0.00031 0.00000 0.00935 0.00944 0.02870 D10 0.03141 0.00030 0.00000 0.01329 0.01323 0.04464 D11 -2.84196 -0.00263 0.00000 0.01057 0.01060 -2.83136 D12 -0.43108 0.00345 0.00000 -0.00652 -0.00640 -0.43749 D13 2.74890 0.00579 0.00000 0.03564 0.03538 2.78429 D14 2.97821 0.00069 0.00000 -0.00922 -0.00902 2.96920 D15 -0.12499 0.00303 0.00000 0.03294 0.03277 -0.09221 D16 1.95827 -0.00328 0.00000 0.05242 0.05158 2.00984 D17 -1.21977 -0.00550 0.00000 0.01242 0.01194 -1.20782 D18 -0.74193 -0.00114 0.00000 -0.07076 -0.06923 -0.81117 D19 -2.00893 0.00282 0.00000 0.04594 0.04638 -1.96255 D20 1.68858 -0.00556 0.00000 0.03105 0.03142 1.71999 D21 -2.86477 -0.00414 0.00000 0.00276 0.00287 -2.86190 D22 0.03581 0.00010 0.00000 0.00570 0.00605 0.04186 D23 -0.29645 0.00395 0.00000 0.01623 0.01654 -0.27991 D24 2.60413 0.00818 0.00000 0.01917 0.01971 2.62384 D25 -1.43723 0.00147 0.00000 0.03403 0.03518 -1.40205 D26 1.93383 -0.00272 0.00000 0.03154 0.03243 1.96627 Item Value Threshold Converged? Maximum Force 0.056709 0.000450 NO RMS Force 0.008674 0.000300 NO Maximum Displacement 0.165608 0.001800 NO RMS Displacement 0.054190 0.001200 NO Predicted change in Energy=-1.463964D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.151682 1.556012 -0.413583 2 1 0 -0.816653 1.475955 -1.244161 3 1 0 0.113971 2.586166 -0.235800 4 6 0 -0.094172 0.721977 0.683922 5 1 0 0.211297 1.173631 1.610711 6 6 0 -0.083108 -0.665177 0.639476 7 1 0 0.188216 -1.177689 1.545421 8 6 0 -0.095631 -1.408131 -0.501207 9 1 0 -0.474126 -1.105650 -1.437782 10 1 0 0.239930 -2.429532 -0.477215 11 6 0 1.202641 0.891216 -1.853031 12 1 0 2.066596 1.480103 -1.613948 13 1 0 0.485286 1.339967 -2.497845 14 6 0 1.311118 -0.474880 -1.940203 15 1 0 0.521399 -1.011281 -2.427112 16 1 0 2.225383 -0.995486 -1.741521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066985 0.000000 3 H 1.078608 1.765056 0.000000 4 C 1.379651 2.192708 2.089117 0.000000 5 H 2.091825 3.049324 2.326871 1.075285 0.000000 6 C 2.459129 2.944593 3.372859 1.387910 2.100282 7 H 3.380287 3.979115 4.164716 2.104912 2.352339 8 C 2.965967 3.064280 4.008589 2.437600 3.349611 9 H 2.870086 2.611417 3.926846 2.825989 3.867587 10 H 4.005242 4.117937 5.023084 3.375185 4.164497 11 C 2.085223 2.188651 2.583311 2.854207 3.613867 12 H 2.523370 2.906869 2.633518 3.244053 3.732892 13 H 2.190104 1.812529 2.609164 3.292617 4.121040 14 C 2.931702 2.969452 3.702453 3.208324 4.066471 15 H 3.331416 3.062042 4.231959 3.614090 4.601523 16 H 3.731487 3.950870 4.421933 3.769985 4.472032 6 7 8 9 10 6 C 0.000000 7 H 1.075649 0.000000 8 C 1.361358 2.079028 0.000000 9 H 2.159146 3.056695 1.054479 0.000000 10 H 2.112889 2.379252 1.075377 1.784721 0.000000 11 C 3.207507 4.105959 2.966469 2.640351 3.721162 12 H 3.781716 4.535833 3.775622 3.629383 4.462524 13 H 3.766492 4.772299 3.446168 2.832887 4.283954 14 C 2.938507 3.728864 2.218245 1.958927 2.666166 15 H 3.144706 3.989952 2.060904 1.406681 2.427500 16 H 3.332773 3.871334 2.663787 2.718776 2.756262 11 12 13 14 15 11 C 0.000000 12 H 1.072552 0.000000 13 H 1.063842 1.816991 0.000000 14 C 1.373166 2.121120 2.070418 0.000000 15 H 2.100751 3.042345 2.352589 1.071663 0.000000 16 H 2.148972 2.483955 3.009037 1.070694 1.836803 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 -0.221234 1.496824 -0.353895 2 1 0 0.197486 1.367552 -1.326735 3 1 0 -0.111238 2.517865 -0.024087 4 6 0 -1.279691 0.799461 0.190891 5 1 0 -1.893115 1.335325 0.892887 6 6 0 -1.432456 -0.579752 0.163876 7 1 0 -2.179848 -0.998159 0.814538 8 6 0 -0.539469 -1.451910 -0.379456 9 1 0 0.156554 -1.236992 -1.141879 10 1 0 -0.553651 -2.485358 -0.082436 11 6 0 1.564659 0.562662 0.180973 12 1 0 1.828929 1.109123 1.065230 13 1 0 1.871201 0.983194 -0.746899 14 6 0 1.496595 -0.808227 0.221148 15 1 0 1.491539 -1.338269 -0.710244 16 1 0 1.661720 -1.368627 1.118406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4635789 3.6550990 2.2403982 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 227.5875014083 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= 5.75D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999814 -0.003663 -0.000721 -0.018942 Ang= -2.21 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=4724039. 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) = -231.552805963 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0008 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 -0.004592189 0.007482063 0.009764890 2 1 -0.011390348 -0.010274394 0.010706956 3 1 0.000107359 -0.000078771 -0.001335872 4 6 -0.000177730 0.005224572 -0.002962354 5 1 0.001613198 -0.000973527 0.000092778 6 6 0.002132276 -0.003055025 0.002728772 7 1 0.000537501 0.001321404 0.000618612 8 6 0.006823029 -0.003087632 0.004354905 9 1 -0.039404460 -0.003764597 0.024366252 10 1 -0.006652405 -0.002054607 0.001811288 11 6 0.010094663 -0.003244271 -0.010495774 12 1 -0.001724959 0.000908657 0.002861115 13 1 0.008869207 0.005877398 -0.011442752 14 6 0.000350303 0.000048694 -0.002970003 15 1 0.035331265 0.006838782 -0.033079663 16 1 -0.001916709 -0.001168747 0.004980849 ------------------------------------------------------------------- Cartesian Forces: Max 0.039404460 RMS 0.010975185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049176990 RMS 0.007395863 Search for a saddle point. Step number 13 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18766 0.01068 0.01272 0.01435 0.01734 Eigenvalues --- 0.02768 0.02810 0.02954 0.03331 0.03800 Eigenvalues --- 0.04877 0.05251 0.06877 0.07790 0.09130 Eigenvalues --- 0.10002 0.11107 0.11738 0.12345 0.12995 Eigenvalues --- 0.15042 0.15500 0.17307 0.18057 0.20970 Eigenvalues --- 0.23154 0.30127 0.31889 0.38828 0.38906 Eigenvalues --- 0.39260 0.39478 0.39805 0.39915 0.40611 Eigenvalues --- 0.44519 0.49819 0.61343 0.68203 0.69234 Eigenvalues --- 0.82129 1.55721 Eigenvectors required to have negative eigenvalues: A4 A22 A18 A14 R14 1 0.39965 0.39236 0.36924 0.31805 -0.22517 R6 D24 D2 R3 D21 1 0.22141 0.21985 0.17489 -0.16740 -0.14956 RFO step: Lambda0=5.475820359D-04 Lambda=-2.91017398D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.472 Iteration 1 RMS(Cart)= 0.05268225 RMS(Int)= 0.00280716 Iteration 2 RMS(Cart)= 0.00371891 RMS(Int)= 0.00050758 Iteration 3 RMS(Cart)= 0.00001939 RMS(Int)= 0.00050742 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00050742 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01631 0.00293 0.00000 -0.01536 -0.01537 2.00094 R2 2.03827 -0.00027 0.00000 -0.00072 -0.00072 2.03755 R3 2.60716 -0.00217 0.00000 -0.01034 -0.01027 2.59689 R4 3.42518 0.02245 0.00000 0.20012 0.20002 3.62520 R5 2.03200 0.00013 0.00000 0.00084 0.00084 2.03284 R6 2.62277 0.00364 0.00000 0.00250 0.00267 2.62544 R7 2.03268 0.00003 0.00000 -0.00004 -0.00004 2.03265 R8 2.57259 0.00342 0.00000 0.00959 0.00973 2.58232 R9 1.99268 0.01020 0.00000 0.03173 0.03170 2.02438 R10 2.03217 -0.00008 0.00000 0.00097 0.00097 2.03313 R11 2.65824 0.04918 0.00000 0.17801 0.17809 2.83633 R12 2.02683 -0.00025 0.00000 -0.00234 -0.00234 2.02449 R13 2.01037 0.00258 0.00000 0.00058 0.00050 2.01087 R14 2.59491 0.00096 0.00000 0.00146 0.00128 2.59618 R15 2.02515 0.00024 0.00000 -0.01552 -0.01559 2.00955 R16 2.02332 -0.00014 0.00000 -0.00077 -0.00077 2.02255 A1 1.93207 0.00165 0.00000 0.01527 0.01482 1.94688 A2 2.21413 -0.00176 0.00000 -0.04272 -0.04362 2.17051 A3 2.02193 0.00091 0.00000 0.00519 0.00524 2.02716 A4 1.66734 0.00532 0.00000 -0.00202 -0.00163 1.66571 A5 2.03036 0.00023 0.00000 0.00384 0.00424 2.03460 A6 2.18836 0.00059 0.00000 -0.00853 -0.00927 2.17910 A7 2.03213 -0.00040 0.00000 0.00370 0.00396 2.03609 A8 2.03896 -0.00065 0.00000 -0.00410 -0.00379 2.03517 A9 2.17999 -0.00071 0.00000 -0.00317 -0.00386 2.17613 A10 2.03532 0.00186 0.00000 0.00724 0.00753 2.04285 A11 2.20305 -0.00162 0.00000 0.01365 0.01295 2.21601 A12 2.09069 0.00061 0.00000 -0.01357 -0.01343 2.07726 A13 1.98698 0.00084 0.00000 -0.00230 -0.00223 1.98476 A14 1.97130 -0.00093 0.00000 -0.07657 -0.07638 1.89493 A15 2.03384 0.00052 0.00000 0.01431 0.01383 2.04766 A16 2.09064 0.00192 0.00000 0.00911 0.00916 2.09980 A17 2.02021 0.00150 0.00000 -0.00422 -0.00410 2.01611 A18 1.66771 -0.00018 0.00000 -0.06218 -0.06294 1.60477 A19 2.05848 -0.00096 0.00000 0.00534 0.00522 2.06370 A20 2.14053 0.00145 0.00000 0.00696 0.00707 2.14759 A21 2.06029 0.00010 0.00000 -0.01669 -0.01669 2.04360 A22 1.80858 0.00088 0.00000 -0.05617 -0.05756 1.75103 D1 1.54360 -0.00657 0.00000 0.03751 0.03834 1.58194 D2 -2.12205 -0.00446 0.00000 -0.00482 -0.00381 -2.12585 D3 -2.59718 -0.00425 0.00000 0.02878 0.02885 -2.56833 D4 0.82569 -0.00599 0.00000 0.03225 0.03254 0.85823 D5 -0.00259 -0.00192 0.00000 -0.01383 -0.01350 -0.01609 D6 -2.86290 -0.00366 0.00000 -0.01037 -0.00981 -2.87271 D7 0.49927 0.00547 0.00000 -0.04038 -0.04098 0.45829 D8 2.90471 0.00148 0.00000 0.00510 0.00500 2.90971 D9 0.02870 -0.00104 0.00000 0.00420 0.00438 0.03308 D10 0.04464 -0.00035 0.00000 0.00855 0.00865 0.05330 D11 -2.83136 -0.00288 0.00000 0.00765 0.00803 -2.82332 D12 -0.43749 0.00197 0.00000 -0.01274 -0.01283 -0.45031 D13 2.78429 0.00466 0.00000 0.02376 0.02334 2.80763 D14 2.96920 -0.00021 0.00000 -0.01209 -0.01189 2.95731 D15 -0.09221 0.00248 0.00000 0.02441 0.02428 -0.06794 D16 2.00984 -0.00334 0.00000 0.04268 0.04198 2.05182 D17 -1.20782 -0.00589 0.00000 0.00754 0.00695 -1.20088 D18 -0.81117 -0.00111 0.00000 -0.07544 -0.07469 -0.88585 D19 -1.96255 0.00279 0.00000 0.09570 0.09489 -1.86766 D20 1.71999 -0.00481 0.00000 0.05882 0.05720 1.77719 D21 -2.86190 -0.00291 0.00000 0.02330 0.02253 -2.83937 D22 0.04186 0.00001 0.00000 -0.00047 -0.00058 0.04127 D23 -0.27991 0.00449 0.00000 0.06296 0.06278 -0.21714 D24 2.62384 0.00740 0.00000 0.03919 0.03967 2.66351 D25 -1.40205 0.00110 0.00000 0.03684 0.03814 -1.36391 D26 1.96627 -0.00188 0.00000 0.05638 0.05678 2.02304 Item Value Threshold Converged? Maximum Force 0.049177 0.000450 NO RMS Force 0.007396 0.000300 NO Maximum Displacement 0.179593 0.001800 NO RMS Displacement 0.054236 0.001200 NO Predicted change in Energy=-1.214267D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134350 1.563413 -0.390542 2 1 0 -0.839628 1.474667 -1.175318 3 1 0 0.135786 2.592446 -0.215361 4 6 0 -0.077678 0.728426 0.699436 5 1 0 0.244880 1.168511 1.626517 6 6 0 -0.085245 -0.659500 0.637601 7 1 0 0.183411 -1.183289 1.537850 8 6 0 -0.113065 -1.386185 -0.519332 9 1 0 -0.504377 -1.074509 -1.466603 10 1 0 0.191269 -2.417848 -0.495088 11 6 0 1.180922 0.879875 -1.892792 12 1 0 2.002741 1.510208 -1.618919 13 1 0 0.463441 1.279248 -2.569584 14 6 0 1.336910 -0.484494 -1.932838 15 1 0 0.616436 -1.057941 -2.464738 16 1 0 2.249011 -0.975826 -1.664167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.058852 0.000000 3 H 1.078225 1.767026 0.000000 4 C 1.374215 2.156884 2.087341 0.000000 5 H 2.090045 3.019962 2.330667 1.075731 0.000000 6 C 2.449659 2.900076 3.369206 1.389324 2.104415 7 H 3.371059 3.933525 4.163195 2.103749 2.354274 8 C 2.952485 3.023687 3.997978 2.440948 3.355482 9 H 2.872884 2.587574 3.927082 2.850329 3.893574 10 H 3.995922 4.083764 5.018403 3.376131 4.167259 11 C 2.110431 2.225122 2.615144 2.885594 3.653083 12 H 2.465543 2.876997 2.574244 3.211557 3.706708 13 H 2.277351 1.918373 2.715549 3.358974 4.203248 14 C 2.955876 3.024808 3.722899 3.225074 4.073568 15 H 3.425999 3.193247 4.314631 3.699311 4.672634 16 H 3.708134 3.972855 4.392871 3.728884 4.409458 6 7 8 9 10 6 C 0.000000 7 H 1.075630 0.000000 8 C 1.366506 2.088316 0.000000 9 H 2.185310 3.084093 1.071256 0.000000 10 H 2.109794 2.378452 1.075888 1.797866 0.000000 11 C 3.221140 4.125649 2.948868 2.615624 3.715907 12 H 3.762872 4.531014 3.751643 3.604110 4.469235 13 H 3.787590 4.797241 3.411807 2.773700 4.248074 14 C 2.942840 3.723513 2.216635 1.988927 2.667860 15 H 3.205561 4.027895 2.103454 1.500923 2.430974 16 H 3.293471 3.816106 2.656773 2.762230 2.771367 11 12 13 14 15 11 C 0.000000 12 H 1.071314 0.000000 13 H 1.064108 1.823884 0.000000 14 C 1.373841 2.126197 2.068618 0.000000 15 H 2.097832 3.038527 2.344537 1.063410 0.000000 16 H 2.153301 2.498612 3.015526 1.070289 1.820153 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 -0.337562 1.481536 -0.340385 2 1 0 0.035158 1.371268 -1.325316 3 1 0 -0.296670 2.508404 -0.014136 4 6 0 -1.341674 0.714143 0.199370 5 1 0 -1.988366 1.198219 0.909762 6 6 0 -1.390742 -0.673649 0.156426 7 1 0 -2.107816 -1.150502 0.800938 8 6 0 -0.427291 -1.469039 -0.397158 9 1 0 0.260798 -1.201978 -1.173561 10 1 0 -0.386151 -2.508063 -0.120982 11 6 0 1.542869 0.656605 0.146838 12 1 0 1.716348 1.270925 1.007203 13 1 0 1.849452 1.040320 -0.797141 14 6 0 1.550028 -0.712575 0.259687 15 1 0 1.655891 -1.290010 -0.626994 16 1 0 1.687595 -1.220710 1.191563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4729125 3.6155013 2.2327017 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 227.1605302203 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= 5.87D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999415 0.001161 0.001462 -0.034159 Ang= 3.92 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=4723982. 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) = -231.563704251 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0010 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 -0.006105242 0.009228340 0.010604362 2 1 -0.010799783 -0.008879224 0.000281447 3 1 0.000589069 -0.000112766 -0.002155978 4 6 0.004062736 0.002703613 -0.000442764 5 1 0.001749957 -0.001710529 0.000170661 6 6 0.001288101 -0.003118229 -0.002140622 7 1 0.000248387 0.000099715 -0.000268812 8 6 0.002606545 0.000615728 -0.002411576 9 1 -0.031027435 -0.004106497 0.031044007 10 1 -0.006053703 -0.001468363 0.000631970 11 6 0.010182271 -0.006472421 -0.004472671 12 1 -0.000291731 0.000700909 -0.000362824 13 1 0.004543336 0.007626098 -0.007890852 14 6 0.004302236 0.003073983 0.000949106 15 1 0.025741889 0.001695722 -0.028675313 16 1 -0.001036633 0.000123920 0.005139857 ------------------------------------------------------------------- Cartesian Forces: Max 0.031044007 RMS 0.009496256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040864690 RMS 0.006191046 Search for a saddle point. Step number 14 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18561 0.00772 0.01282 0.01575 0.02267 Eigenvalues --- 0.02676 0.02794 0.03098 0.03311 0.03811 Eigenvalues --- 0.04893 0.05168 0.06836 0.08475 0.09615 Eigenvalues --- 0.10070 0.11033 0.11706 0.12276 0.12964 Eigenvalues --- 0.15157 0.15471 0.17287 0.18036 0.20859 Eigenvalues --- 0.22905 0.30146 0.32506 0.38823 0.38884 Eigenvalues --- 0.39247 0.39476 0.39803 0.39913 0.40553 Eigenvalues --- 0.44569 0.49725 0.61269 0.68105 0.69230 Eigenvalues --- 0.81999 1.55275 Eigenvectors required to have negative eigenvalues: A4 A18 A22 A14 R14 1 0.39557 0.37625 0.37608 0.32907 -0.22438 R6 D24 D2 R3 D21 1 0.22045 0.22012 0.17335 -0.16685 -0.15404 RFO step: Lambda0=1.463408217D-04 Lambda=-2.47963415D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.05398870 RMS(Int)= 0.00218927 Iteration 2 RMS(Cart)= 0.00296086 RMS(Int)= 0.00052197 Iteration 3 RMS(Cart)= 0.00001119 RMS(Int)= 0.00052193 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00094 0.00661 0.00000 0.02506 0.02523 2.02617 R2 2.03755 -0.00031 0.00000 0.00117 0.00117 2.03872 R3 2.59689 0.00224 0.00000 0.00064 0.00086 2.59775 R4 3.62520 0.01466 0.00000 0.20189 0.20224 3.82744 R5 2.03284 -0.00003 0.00000 0.00011 0.00011 2.03295 R6 2.62544 0.00346 0.00000 0.01485 0.01477 2.64021 R7 2.03265 -0.00021 0.00000 -0.00091 -0.00091 2.03173 R8 2.58232 -0.00252 0.00000 -0.01101 -0.01134 2.57098 R9 2.02438 -0.00464 0.00000 -0.03422 -0.03444 1.98994 R10 2.03313 -0.00029 0.00000 -0.00239 -0.00239 2.03074 R11 2.83633 0.04086 0.00000 0.16357 0.16324 2.99958 R12 2.02449 0.00010 0.00000 0.00045 0.00045 2.02493 R13 2.01087 0.00598 0.00000 0.00188 0.00176 2.01264 R14 2.59618 -0.00080 0.00000 -0.01004 -0.00995 2.58623 R15 2.00955 0.00684 0.00000 0.01606 0.01619 2.02575 R16 2.02255 0.00035 0.00000 0.00154 0.00154 2.02409 A1 1.94688 -0.00019 0.00000 -0.00439 -0.00433 1.94256 A2 2.17051 0.00228 0.00000 0.01635 0.01590 2.18640 A3 2.02716 0.00071 0.00000 -0.00533 -0.00514 2.02202 A4 1.66571 -0.00228 0.00000 -0.03651 -0.03504 1.63067 A5 2.03460 0.00109 0.00000 0.00626 0.00665 2.04124 A6 2.17910 0.00031 0.00000 -0.00061 -0.00135 2.17775 A7 2.03609 -0.00092 0.00000 -0.00559 -0.00528 2.03081 A8 2.03517 0.00063 0.00000 0.00814 0.00877 2.04394 A9 2.17613 -0.00027 0.00000 -0.01278 -0.01414 2.16199 A10 2.04285 0.00011 0.00000 0.00459 0.00524 2.04809 A11 2.21601 -0.00286 0.00000 -0.03147 -0.03281 2.18320 A12 2.07726 0.00223 0.00000 0.02206 0.02226 2.09952 A13 1.98476 0.00046 0.00000 0.00478 0.00488 1.98963 A14 1.89493 -0.00439 0.00000 -0.12270 -0.12316 1.77176 A15 2.04766 -0.00148 0.00000 -0.00972 -0.00987 2.03779 A16 2.09980 0.00134 0.00000 0.01007 0.01008 2.10988 A17 2.01611 0.00245 0.00000 -0.00169 -0.00146 2.01465 A18 1.60477 0.00336 0.00000 -0.01482 -0.01415 1.59063 A19 2.06370 -0.00135 0.00000 -0.01008 -0.00976 2.05394 A20 2.14759 -0.00032 0.00000 -0.00836 -0.00840 2.13920 A21 2.04360 0.00217 0.00000 0.01886 0.01871 2.06231 A22 1.75103 0.00056 0.00000 -0.01681 -0.01844 1.73259 D1 1.58194 -0.00584 0.00000 0.03621 0.03647 1.61841 D2 -2.12585 -0.00052 0.00000 0.04589 0.04606 -2.07979 D3 -2.56833 -0.00586 0.00000 -0.01724 -0.01705 -2.58538 D4 0.85823 -0.00768 0.00000 -0.01671 -0.01638 0.84185 D5 -0.01609 -0.00054 0.00000 -0.00647 -0.00644 -0.02252 D6 -2.87271 -0.00237 0.00000 -0.00593 -0.00577 -2.87848 D7 0.45829 0.00387 0.00000 -0.03232 -0.03248 0.42581 D8 2.90971 0.00168 0.00000 0.00774 0.00763 2.91733 D9 0.03308 -0.00049 0.00000 0.00699 0.00718 0.04026 D10 0.05330 -0.00045 0.00000 0.00654 0.00654 0.05983 D11 -2.82332 -0.00261 0.00000 0.00578 0.00609 -2.81723 D12 -0.45031 0.00222 0.00000 -0.01526 -0.01542 -0.46573 D13 2.80763 0.00416 0.00000 0.03604 0.03560 2.84322 D14 2.95731 -0.00003 0.00000 -0.01649 -0.01634 2.94097 D15 -0.06794 0.00191 0.00000 0.03481 0.03468 -0.03326 D16 2.05182 -0.00357 0.00000 0.06341 0.06194 2.11376 D17 -1.20088 -0.00531 0.00000 0.01557 0.01495 -1.18593 D18 -0.88585 -0.00162 0.00000 -0.07584 -0.07487 -0.96072 D19 -1.86766 -0.00185 0.00000 0.01395 0.01369 -1.85397 D20 1.77719 -0.00671 0.00000 0.01350 0.01304 1.79023 D21 -2.83937 -0.00211 0.00000 0.01236 0.01195 -2.82742 D22 0.04127 0.00046 0.00000 0.01703 0.01716 0.05843 D23 -0.21714 0.00205 0.00000 0.00660 0.00631 -0.21083 D24 2.66351 0.00463 0.00000 0.01127 0.01152 2.67503 D25 -1.36391 -0.00147 0.00000 0.03674 0.03764 -1.32627 D26 2.02304 -0.00356 0.00000 0.03614 0.03651 2.05956 Item Value Threshold Converged? Maximum Force 0.040865 0.000450 NO RMS Force 0.006191 0.000300 NO Maximum Displacement 0.172369 0.001800 NO RMS Displacement 0.054669 0.001200 NO Predicted change in Energy=-9.729782D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.169229 1.570085 -0.384104 2 1 0 -0.901783 1.486371 -1.162548 3 1 0 0.098960 2.600025 -0.207459 4 6 0 -0.060259 0.728330 0.697237 5 1 0 0.300470 1.157909 1.615204 6 6 0 -0.063432 -0.666909 0.624502 7 1 0 0.238779 -1.204113 1.505422 8 6 0 -0.130610 -1.365306 -0.541132 9 1 0 -0.570213 -1.015622 -1.431831 10 1 0 0.141898 -2.404482 -0.566905 11 6 0 1.192733 0.863173 -1.901934 12 1 0 1.996089 1.518992 -1.632235 13 1 0 0.490011 1.232516 -2.611920 14 6 0 1.361657 -0.494913 -1.894030 15 1 0 0.654346 -1.087915 -2.439190 16 1 0 2.271046 -0.960941 -1.572954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072203 0.000000 3 H 1.078844 1.775924 0.000000 4 C 1.374672 2.177519 2.084962 0.000000 5 H 2.094693 3.044537 2.332896 1.075791 0.000000 6 C 2.456139 2.921130 3.375113 1.397137 2.108050 7 H 3.381265 3.956975 4.174323 2.115874 2.365377 8 C 2.939842 3.018763 3.985962 2.433479 3.346973 9 H 2.818581 2.538193 3.875536 2.798992 3.842753 10 H 3.990915 4.072199 5.017583 3.384293 4.180596 11 C 2.158350 2.306960 2.661624 2.888574 3.640503 12 H 2.499809 2.935870 2.607243 3.206268 3.681218 13 H 2.347704 2.025392 2.793642 3.392274 4.232029 14 C 2.981226 3.095758 3.744004 3.198881 4.021525 15 H 3.459280 3.267768 4.346261 3.694129 4.648340 16 H 3.711388 4.027980 4.388966 3.666387 4.305467 6 7 8 9 10 6 C 0.000000 7 H 1.075146 0.000000 8 C 1.360505 2.085860 0.000000 9 H 2.146377 3.052450 1.053031 0.000000 10 H 2.116784 2.396833 1.074622 1.784414 0.000000 11 C 3.209670 4.098021 2.927309 2.618939 3.682951 12 H 3.756681 4.510913 3.746002 3.612525 4.468401 13 H 3.793223 4.790906 3.379647 2.751510 4.187007 14 C 2.898874 3.649670 2.194260 2.053506 2.625934 15 H 3.174691 3.968143 2.072614 1.587307 2.345507 16 H 3.219481 3.696706 2.645018 2.845287 2.762103 11 12 13 14 15 11 C 0.000000 12 H 1.071549 0.000000 13 H 1.065041 1.819374 0.000000 14 C 1.368574 2.127641 2.063769 0.000000 15 H 2.094098 3.040956 2.332647 1.071979 0.000000 16 H 2.144383 2.495834 3.010448 1.071103 1.838534 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 -0.425721 1.476479 -0.357883 2 1 0 -0.074086 1.394484 -1.367461 3 1 0 -0.428323 2.502988 -0.025954 4 6 0 -1.360623 0.655211 0.226242 5 1 0 -1.996654 1.094978 0.974169 6 6 0 -1.339370 -0.740747 0.172941 7 1 0 -1.998416 -1.266595 0.840085 8 6 0 -0.356630 -1.461625 -0.431652 9 1 0 0.242310 -1.120021 -1.227549 10 1 0 -0.239644 -2.507508 -0.214271 11 6 0 1.526360 0.704498 0.144014 12 1 0 1.675973 1.345862 0.989287 13 1 0 1.844536 1.076028 -0.802053 14 6 0 1.556272 -0.656869 0.281052 15 1 0 1.697185 -1.243603 -0.604964 16 1 0 1.675385 -1.138296 1.230422 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4428654 3.6272252 2.2559682 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 227.1833259681 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= 5.88D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999768 -0.003042 -0.002193 -0.021194 Ang= -2.47 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=4724011. 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) = -231.572049580 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0011 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 -0.008506518 0.008511181 0.008687246 2 1 -0.000789558 -0.010301324 0.004360810 3 1 0.000470771 -0.000437734 -0.002474510 4 6 0.001946078 -0.000878484 -0.003164840 5 1 0.001447593 -0.000772947 -0.000444190 6 6 0.001366431 0.001791357 0.002100939 7 1 0.000546429 0.000900711 0.000361866 8 6 0.003817030 -0.003486904 0.007560835 9 1 -0.030247287 0.001370068 0.012464324 10 1 -0.005245640 -0.001659658 0.002277075 11 6 0.008682215 -0.003369278 -0.006113804 12 1 -0.000622429 0.000074530 0.001074206 13 1 0.000985947 0.008188248 -0.004721274 14 6 -0.000728834 -0.001061065 -0.003435597 15 1 0.029485796 0.002189982 -0.022764110 16 1 -0.002608024 -0.001058685 0.004231023 ------------------------------------------------------------------- Cartesian Forces: Max 0.030247287 RMS 0.008190328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036658575 RMS 0.005613427 Search for a saddle point. Step number 15 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18371 0.00923 0.01400 0.01467 0.01998 Eigenvalues --- 0.02720 0.02911 0.03077 0.03309 0.03830 Eigenvalues --- 0.05019 0.05476 0.06807 0.08498 0.09973 Eigenvalues --- 0.10734 0.10992 0.11696 0.12240 0.12896 Eigenvalues --- 0.15286 0.15485 0.17287 0.17895 0.20785 Eigenvalues --- 0.22678 0.30089 0.33934 0.38819 0.38885 Eigenvalues --- 0.39250 0.39477 0.39807 0.39914 0.40576 Eigenvalues --- 0.44610 0.49655 0.61206 0.68081 0.69195 Eigenvalues --- 0.82146 1.55045 Eigenvectors required to have negative eigenvalues: A4 A18 A22 A14 R14 1 0.38325 0.37803 0.36992 0.30945 -0.22556 R6 D24 D2 R3 D21 1 0.22260 0.21932 0.18516 -0.16772 -0.15349 RFO step: Lambda0=4.123458763D-04 Lambda=-1.74521910D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.04763840 RMS(Int)= 0.00246244 Iteration 2 RMS(Cart)= 0.00317334 RMS(Int)= 0.00033643 Iteration 3 RMS(Cart)= 0.00001476 RMS(Int)= 0.00033625 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00033625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02617 -0.00105 0.00000 -0.00830 -0.00811 2.01806 R2 2.03872 -0.00071 0.00000 -0.00103 -0.00103 2.03769 R3 2.59775 -0.00168 0.00000 -0.00539 -0.00540 2.59235 R4 3.82744 0.01025 0.00000 0.19676 0.19668 4.02412 R5 2.03295 -0.00020 0.00000 0.00029 0.00029 2.03324 R6 2.64021 -0.00135 0.00000 -0.01292 -0.01304 2.62717 R7 2.03173 0.00000 0.00000 -0.00002 -0.00002 2.03171 R8 2.57098 0.00212 0.00000 0.00666 0.00655 2.57753 R9 1.98994 0.01167 0.00000 0.02767 0.02759 2.01753 R10 2.03074 0.00022 0.00000 0.00129 0.00129 2.03203 R11 2.99958 0.03666 0.00000 0.18139 0.18150 3.18108 R12 2.02493 -0.00015 0.00000 -0.00192 -0.00192 2.02301 R13 2.01264 0.00378 0.00000 0.00003 -0.00009 2.01254 R14 2.58623 0.00206 0.00000 0.00433 0.00441 2.59064 R15 2.02575 -0.00128 0.00000 -0.01114 -0.01093 2.01481 R16 2.02409 -0.00049 0.00000 -0.00064 -0.00064 2.02345 A1 1.94256 0.00062 0.00000 0.00644 0.00644 1.94900 A2 2.18640 -0.00048 0.00000 -0.01541 -0.01602 2.17038 A3 2.02202 0.00135 0.00000 0.00043 0.00070 2.02273 A4 1.63067 0.00458 0.00000 -0.02157 -0.02052 1.61015 A5 2.04124 -0.00047 0.00000 -0.00197 -0.00159 2.03965 A6 2.17775 0.00153 0.00000 0.00369 0.00308 2.18083 A7 2.03081 -0.00053 0.00000 0.00017 0.00036 2.03116 A8 2.04394 -0.00051 0.00000 -0.00271 -0.00229 2.04164 A9 2.16199 -0.00004 0.00000 0.00037 -0.00036 2.16163 A10 2.04809 0.00093 0.00000 0.00161 0.00186 2.04995 A11 2.18320 -0.00047 0.00000 0.00450 0.00387 2.18707 A12 2.09952 -0.00053 0.00000 -0.01830 -0.01846 2.08106 A13 1.98963 0.00084 0.00000 0.00704 0.00683 1.99646 A14 1.77176 0.00339 0.00000 -0.07495 -0.07558 1.69618 A15 2.03779 -0.00013 0.00000 0.00229 0.00210 2.03990 A16 2.10988 0.00033 0.00000 0.00092 0.00086 2.11074 A17 2.01465 0.00249 0.00000 0.00599 0.00606 2.02071 A18 1.59063 0.00203 0.00000 -0.04400 -0.04385 1.54677 A19 2.05394 0.00185 0.00000 0.03233 0.03270 2.08664 A20 2.13920 0.00029 0.00000 -0.00649 -0.00682 2.13238 A21 2.06231 -0.00144 0.00000 -0.03217 -0.03243 2.02988 A22 1.73259 -0.00041 0.00000 -0.07728 -0.07736 1.65523 D1 1.61841 -0.00701 0.00000 0.03885 0.03934 1.65775 D2 -2.07979 -0.00368 0.00000 0.02358 0.02389 -2.05590 D3 -2.58538 -0.00424 0.00000 0.01213 0.01257 -2.57281 D4 0.84185 -0.00631 0.00000 0.00429 0.00472 0.84657 D5 -0.02252 -0.00100 0.00000 -0.00239 -0.00218 -0.02470 D6 -2.87848 -0.00308 0.00000 -0.01023 -0.01003 -2.88851 D7 0.42581 0.00742 0.00000 -0.02255 -0.02246 0.40335 D8 2.91733 0.00176 0.00000 0.02569 0.02600 2.94333 D9 0.04026 -0.00009 0.00000 0.02871 0.02922 0.06948 D10 0.05983 -0.00031 0.00000 0.01821 0.01847 0.07831 D11 -2.81723 -0.00216 0.00000 0.02124 0.02169 -2.79554 D12 -0.46573 0.00228 0.00000 -0.01675 -0.01629 -0.48202 D13 2.84322 0.00350 0.00000 0.03460 0.03441 2.87763 D14 2.94097 0.00063 0.00000 -0.01312 -0.01247 2.92849 D15 -0.03326 0.00184 0.00000 0.03824 0.03823 0.00496 D16 2.11376 -0.00412 0.00000 0.03669 0.03652 2.15028 D17 -1.18593 -0.00537 0.00000 -0.01399 -0.01417 -1.20010 D18 -0.96072 0.00116 0.00000 -0.06496 -0.06424 -1.02496 D19 -1.85397 0.00013 0.00000 0.05939 0.05919 -1.79478 D20 1.79023 -0.00512 0.00000 0.04153 0.04128 1.83151 D21 -2.82742 -0.00250 0.00000 0.03760 0.03743 -2.78999 D22 0.05843 0.00046 0.00000 0.00455 0.00446 0.06290 D23 -0.21083 0.00287 0.00000 0.05677 0.05659 -0.15424 D24 2.67503 0.00584 0.00000 0.02372 0.02362 2.69864 D25 -1.32627 0.00047 0.00000 0.03136 0.03138 -1.29488 D26 2.05956 -0.00259 0.00000 0.05960 0.05932 2.11888 Item Value Threshold Converged? Maximum Force 0.036659 0.000450 NO RMS Force 0.005613 0.000300 NO Maximum Displacement 0.180208 0.001800 NO RMS Displacement 0.048554 0.001200 NO Predicted change in Energy=-7.200002D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.174512 1.584585 -0.365526 2 1 0 -0.938562 1.507424 -1.107619 3 1 0 0.100213 2.611048 -0.182135 4 6 0 -0.039324 0.729017 0.698239 5 1 0 0.348491 1.145870 1.611195 6 6 0 -0.058292 -0.658405 0.611870 7 1 0 0.244066 -1.205700 1.486490 8 6 0 -0.137329 -1.345491 -0.563749 9 1 0 -0.593505 -0.985558 -1.459396 10 1 0 0.096905 -2.394906 -0.575495 11 6 0 1.172882 0.847668 -1.923970 12 1 0 1.945477 1.527632 -1.629381 13 1 0 0.484192 1.191106 -2.660154 14 6 0 1.373005 -0.507877 -1.881094 15 1 0 0.749708 -1.150104 -2.460588 16 1 0 2.277048 -0.939109 -1.502566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067909 0.000000 3 H 1.078301 1.775827 0.000000 4 C 1.371812 2.162330 2.082443 0.000000 5 H 2.091274 3.029715 2.329038 1.075944 0.000000 6 C 2.449452 2.902126 3.368218 1.390237 2.102267 7 H 3.375035 3.935613 4.168041 2.108265 2.357188 8 C 2.937008 3.012788 3.981991 2.430185 3.342645 9 H 2.824489 2.541214 3.879203 2.811098 3.854720 10 H 3.994258 4.072287 5.021386 3.376366 4.169172 11 C 2.187981 2.357944 2.700762 2.891280 3.642243 12 H 2.468790 2.930926 2.583275 3.161493 3.632828 13 H 2.419511 2.129472 2.881711 3.430219 4.273743 14 C 3.011669 3.162759 3.772818 3.190226 3.997573 15 H 3.566790 3.426841 4.445161 3.759236 4.691682 16 H 3.697571 4.059760 4.368725 3.604409 4.214495 6 7 8 9 10 6 C 0.000000 7 H 1.075134 0.000000 8 C 1.363970 2.090092 0.000000 9 H 2.164168 3.070542 1.067629 0.000000 10 H 2.109350 2.384880 1.075302 1.801169 0.000000 11 C 3.196018 4.087818 2.894270 2.587792 3.672927 12 H 3.717130 4.480464 3.705198 3.576514 4.462533 13 H 3.797515 4.795518 3.348959 2.709450 4.165966 14 C 2.878566 3.619680 2.172120 2.067165 2.625623 15 H 3.214752 3.979722 2.103095 1.683355 2.351437 16 H 3.162822 3.624712 2.622163 2.871253 2.780616 11 12 13 14 15 11 C 0.000000 12 H 1.070531 0.000000 13 H 1.064993 1.819642 0.000000 14 C 1.370908 2.129409 2.069653 0.000000 15 H 2.111428 3.048121 2.364654 1.066193 0.000000 16 H 2.142274 2.492155 3.015320 1.070765 1.815238 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 -0.573185 1.445722 -0.354544 2 1 0 -0.258240 1.399470 -1.373906 3 1 0 -0.669336 2.464085 -0.013334 4 6 0 -1.407398 0.533383 0.240094 5 1 0 -2.065083 0.903539 1.006964 6 6 0 -1.260149 -0.847053 0.166109 7 1 0 -1.867733 -1.438480 0.827144 8 6 0 -0.212931 -1.467569 -0.449283 9 1 0 0.353861 -1.064254 -1.259170 10 1 0 -0.035756 -2.511078 -0.259616 11 6 0 1.467486 0.818108 0.124022 12 1 0 1.519451 1.491591 0.954538 13 1 0 1.787549 1.192508 -0.820221 14 6 0 1.598068 -0.534601 0.304348 15 1 0 1.865067 -1.152087 -0.522810 16 1 0 1.698872 -0.973231 1.275934 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4397836 3.6299267 2.2653467 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 227.1961977699 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= 6.05D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999069 -0.001313 0.000990 -0.043107 Ang= -4.94 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=4724070. 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) = -231.578394906 A.U. after 12 cycles NFock= 12 Conv=0.79D-08 -V/T= 2.0012 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 -0.006374758 0.007780997 0.007444803 2 1 -0.000984746 -0.010196022 -0.001572319 3 1 0.001093634 -0.000216748 -0.003160774 4 6 0.002690253 0.002303039 0.000194128 5 1 0.001147406 -0.000812773 -0.000088600 6 6 0.001362378 -0.001354587 0.000762207 7 1 0.000409419 0.000089917 -0.000133417 8 6 -0.001363107 -0.000762194 -0.000409661 9 1 -0.023212365 -0.001851072 0.019211419 10 1 -0.004327070 -0.000803121 0.000071983 11 6 0.007388442 -0.004065010 -0.003393526 12 1 0.000590805 -0.000184887 -0.000518816 13 1 -0.001542161 0.008389491 -0.003652339 14 6 0.003876981 -0.000180507 0.001634790 15 1 0.020572741 0.001831668 -0.020925248 16 1 -0.001327854 0.000031807 0.004535369 ------------------------------------------------------------------- Cartesian Forces: Max 0.023212365 RMS 0.006924416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030936050 RMS 0.004684027 Search for a saddle point. Step number 16 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18084 0.01152 0.01309 0.01611 0.02064 Eigenvalues --- 0.02698 0.02894 0.03158 0.03331 0.03824 Eigenvalues --- 0.05013 0.05532 0.06770 0.08397 0.10010 Eigenvalues --- 0.10876 0.11134 0.11696 0.12169 0.12883 Eigenvalues --- 0.15325 0.15456 0.17218 0.17805 0.20695 Eigenvalues --- 0.22502 0.29950 0.34486 0.38816 0.38869 Eigenvalues --- 0.39242 0.39476 0.39808 0.39917 0.40541 Eigenvalues --- 0.44802 0.49491 0.61087 0.67986 0.69164 Eigenvalues --- 0.81993 1.54617 Eigenvectors required to have negative eigenvalues: A18 A4 A22 A14 R14 1 0.38052 0.37646 0.34924 0.31576 -0.22578 R6 D24 D2 R3 D21 1 0.22165 0.22132 0.19110 -0.16665 -0.15775 RFO step: Lambda0=1.688414523D-04 Lambda=-1.10331758D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.05517058 RMS(Int)= 0.00180009 Iteration 2 RMS(Cart)= 0.00289479 RMS(Int)= 0.00047790 Iteration 3 RMS(Cart)= 0.00000770 RMS(Int)= 0.00047788 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00047788 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01806 0.00161 0.00000 -0.00367 -0.00375 2.01431 R2 2.03769 -0.00047 0.00000 -0.00153 -0.00153 2.03616 R3 2.59235 0.00181 0.00000 0.00100 0.00089 2.59323 R4 4.02412 0.00507 0.00000 0.19782 0.19763 4.22175 R5 2.03324 0.00002 0.00000 -0.00005 -0.00005 2.03319 R6 2.62717 0.00287 0.00000 0.00583 0.00588 2.63305 R7 2.03171 -0.00004 0.00000 -0.00079 -0.00079 2.03092 R8 2.57753 0.00084 0.00000 0.00317 0.00335 2.58088 R9 2.01753 -0.00131 0.00000 -0.01536 -0.01526 2.00227 R10 2.03203 -0.00016 0.00000 -0.00142 -0.00142 2.03060 R11 3.18108 0.03094 0.00000 0.17744 0.17761 3.35869 R12 2.02301 0.00017 0.00000 0.00046 0.00046 2.02347 R13 2.01254 0.00527 0.00000 0.01518 0.01526 2.02780 R14 2.59064 -0.00007 0.00000 -0.00097 -0.00101 2.58963 R15 2.01481 0.00386 0.00000 0.00510 0.00501 2.01983 R16 2.02345 0.00047 0.00000 0.00136 0.00136 2.02481 A1 1.94900 0.00032 0.00000 0.00269 0.00268 1.95168 A2 2.17038 0.00023 0.00000 -0.01696 -0.01757 2.15281 A3 2.02273 0.00147 0.00000 0.00850 0.00904 2.03176 A4 1.61015 0.00102 0.00000 -0.01636 -0.01586 1.59430 A5 2.03965 0.00075 0.00000 0.00602 0.00652 2.04617 A6 2.18083 -0.00083 0.00000 -0.01404 -0.01494 2.16589 A7 2.03116 0.00046 0.00000 0.00712 0.00743 2.03860 A8 2.04164 0.00094 0.00000 0.01123 0.01150 2.05315 A9 2.16163 -0.00145 0.00000 -0.02076 -0.02143 2.14020 A10 2.04995 0.00084 0.00000 0.00721 0.00746 2.05741 A11 2.18707 -0.00149 0.00000 -0.01627 -0.01655 2.17052 A12 2.08106 0.00200 0.00000 0.01751 0.01745 2.09851 A13 1.99646 -0.00059 0.00000 -0.00758 -0.00774 1.98873 A14 1.69618 0.00042 0.00000 -0.11009 -0.10995 1.58623 A15 2.03990 -0.00045 0.00000 0.01192 0.01156 2.05146 A16 2.11074 0.00035 0.00000 0.00612 0.00633 2.11707 A17 2.02071 0.00173 0.00000 -0.01615 -0.01582 2.00489 A18 1.54677 0.00225 0.00000 -0.04667 -0.04672 1.50005 A19 2.08664 -0.00262 0.00000 -0.01961 -0.01958 2.06705 A20 2.13238 0.00042 0.00000 -0.00214 -0.00209 2.13029 A21 2.02988 0.00255 0.00000 0.01974 0.01978 2.04966 A22 1.65523 0.00164 0.00000 -0.03180 -0.03326 1.62197 D1 1.65775 -0.00799 0.00000 0.01944 0.02042 1.67817 D2 -2.05590 -0.00378 0.00000 0.01246 0.01365 -2.04226 D3 -2.57281 -0.00480 0.00000 -0.00408 -0.00378 -2.57659 D4 0.84657 -0.00650 0.00000 -0.00158 -0.00101 0.84555 D5 -0.02470 -0.00079 0.00000 -0.01346 -0.01319 -0.03789 D6 -2.88851 -0.00248 0.00000 -0.01096 -0.01042 -2.89893 D7 0.40335 0.00478 0.00000 -0.03230 -0.03272 0.37063 D8 2.94333 0.00087 0.00000 -0.00209 -0.00218 2.94115 D9 0.06948 -0.00070 0.00000 0.00666 0.00694 0.07642 D10 0.07831 -0.00086 0.00000 0.00054 0.00069 0.07899 D11 -2.79554 -0.00244 0.00000 0.00928 0.00981 -2.78573 D12 -0.48202 0.00186 0.00000 -0.02404 -0.02427 -0.50629 D13 2.87763 0.00234 0.00000 0.01328 0.01293 2.89056 D14 2.92849 0.00026 0.00000 -0.01580 -0.01568 2.91281 D15 0.00496 0.00074 0.00000 0.02152 0.02151 0.02648 D16 2.15028 -0.00462 0.00000 0.05020 0.04919 2.19948 D17 -1.20010 -0.00479 0.00000 0.01732 0.01697 -1.18313 D18 -1.02496 0.00071 0.00000 -0.05159 -0.05114 -1.07610 D19 -1.79478 -0.00281 0.00000 0.01808 0.01713 -1.77765 D20 1.83151 -0.00616 0.00000 0.01262 0.01128 1.84280 D21 -2.78999 -0.00160 0.00000 0.02426 0.02343 -2.76656 D22 0.06290 0.00025 0.00000 0.01908 0.01897 0.08186 D23 -0.15424 0.00168 0.00000 0.03131 0.03074 -0.12350 D24 2.69864 0.00353 0.00000 0.02614 0.02628 2.72492 D25 -1.29488 -0.00256 0.00000 0.02467 0.02524 -1.26964 D26 2.11888 -0.00402 0.00000 0.03263 0.03267 2.15155 Item Value Threshold Converged? Maximum Force 0.030936 0.000450 NO RMS Force 0.004684 0.000300 NO Maximum Displacement 0.187655 0.001800 NO RMS Displacement 0.056718 0.001200 NO Predicted change in Energy=-4.794657D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183588 1.580295 -0.353966 2 1 0 -0.972955 1.487439 -1.064232 3 1 0 0.086628 2.610029 -0.187778 4 6 0 -0.020711 0.727342 0.708622 5 1 0 0.395576 1.139093 1.611263 6 6 0 -0.048892 -0.661973 0.606465 7 1 0 0.274709 -1.231169 1.458703 8 6 0 -0.157159 -1.310193 -0.590755 9 1 0 -0.647679 -0.914839 -1.442658 10 1 0 0.053783 -2.361701 -0.657770 11 6 0 1.172690 0.832905 -1.942489 12 1 0 1.920248 1.544427 -1.657092 13 1 0 0.485576 1.118313 -2.715724 14 6 0 1.396528 -0.515108 -1.839110 15 1 0 0.804060 -1.176477 -2.434094 16 1 0 2.291650 -0.911182 -1.403263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065926 0.000000 3 H 1.077491 1.775133 0.000000 4 C 1.372281 2.151169 2.087957 0.000000 5 H 2.095762 3.025309 2.344280 1.075915 0.000000 6 C 2.443018 2.874907 3.369745 1.393350 2.109741 7 H 3.376409 3.913144 4.183428 2.117938 2.378240 8 C 2.900291 2.952363 3.948412 2.420444 3.339671 9 H 2.761580 2.453558 3.812954 2.778102 3.825369 10 H 3.960805 4.004408 4.994003 3.378574 4.185796 11 C 2.218442 2.409054 2.723364 2.909251 3.650591 12 H 2.474984 2.953871 2.580030 3.167263 3.629196 13 H 2.497820 2.234053 2.962244 3.483580 4.327973 14 C 3.015482 3.197668 3.769511 3.169099 3.955169 15 H 3.591959 3.482922 4.460747 3.765825 4.679063 16 H 3.665418 4.065215 4.328793 3.534379 4.109269 6 7 8 9 10 6 C 0.000000 7 H 1.074715 0.000000 8 C 1.365740 2.095956 0.000000 9 H 2.149742 3.060843 1.059554 0.000000 10 H 2.120827 2.409640 1.074549 1.789276 0.000000 11 C 3.197513 4.078588 2.861565 2.572582 3.620492 12 H 3.724164 4.485522 3.688028 3.562052 4.442991 13 H 3.806837 4.794827 3.290325 2.653048 4.065970 14 C 2.844582 3.556233 2.145809 2.120316 2.570687 15 H 3.199568 3.929003 2.083200 1.777341 2.263404 16 H 3.095036 3.515863 2.610756 2.939595 2.769082 11 12 13 14 15 11 C 0.000000 12 H 1.070775 0.000000 13 H 1.073068 1.833183 0.000000 14 C 1.370376 2.132861 2.065514 0.000000 15 H 2.101232 3.041862 2.333839 1.068846 0.000000 16 H 2.141186 2.496474 3.017169 1.071486 1.829185 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 -0.635638 1.419972 -0.358619 2 1 0 -0.359621 1.365396 -1.386741 3 1 0 -0.752208 2.439077 -0.028734 4 6 0 -1.424308 0.483663 0.261445 5 1 0 -2.069891 0.828112 1.050223 6 6 0 -1.221268 -0.891862 0.171283 7 1 0 -1.775987 -1.522663 0.841647 8 6 0 -0.152874 -1.437209 -0.481694 9 1 0 0.340959 -0.984509 -1.302575 10 1 0 0.097854 -2.472273 -0.338746 11 6 0 1.457397 0.853148 0.109785 12 1 0 1.482297 1.559251 0.914370 13 1 0 1.801692 1.183730 -0.851283 14 6 0 1.590043 -0.491513 0.338303 15 1 0 1.905429 -1.116334 -0.469511 16 1 0 1.649353 -0.896988 1.328330 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4718057 3.6211078 2.2936369 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 227.4898142066 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= 6.00D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999864 -0.001427 -0.000192 -0.016446 Ang= -1.89 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=4724083. 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) = -231.582638774 A.U. after 12 cycles NFock= 12 Conv=0.86D-08 -V/T= 2.0013 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 -0.004471569 0.007946004 0.007997032 2 1 -0.000514910 -0.009965426 -0.005478943 3 1 0.001174030 -0.000042032 -0.002498080 4 6 0.003515484 -0.000533491 -0.000401773 5 1 0.000770636 -0.000992051 -0.000024335 6 6 0.001788281 0.001524095 0.000566897 7 1 0.000206199 0.000349919 0.000091703 8 6 0.001697229 -0.003627343 0.004562713 9 1 -0.021386247 0.001645903 0.009540812 10 1 -0.004613479 -0.001383681 0.002661110 11 6 0.002819174 -0.001639081 -0.004011382 12 1 0.000032338 -0.000170495 -0.001240702 13 1 0.000534234 0.009052029 0.001815357 14 6 -0.000805147 -0.001314021 0.000920686 15 1 0.021719729 0.000063931 -0.017657999 16 1 -0.002465982 -0.000914260 0.003156902 ------------------------------------------------------------------- Cartesian Forces: Max 0.021719729 RMS 0.006192099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025827676 RMS 0.004218572 Search for a saddle point. Step number 17 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18064 0.00753 0.01173 0.01750 0.01873 Eigenvalues --- 0.02680 0.02998 0.03259 0.03537 0.03809 Eigenvalues --- 0.05050 0.05667 0.07169 0.08554 0.10014 Eigenvalues --- 0.10792 0.11340 0.11737 0.12123 0.12887 Eigenvalues --- 0.15282 0.15427 0.17168 0.17664 0.20564 Eigenvalues --- 0.22237 0.29888 0.34565 0.38810 0.38863 Eigenvalues --- 0.39244 0.39477 0.39806 0.39922 0.40537 Eigenvalues --- 0.44666 0.49344 0.60958 0.67902 0.69122 Eigenvalues --- 0.82068 1.54154 Eigenvectors required to have negative eigenvalues: A18 A4 A22 A14 R14 1 -0.39258 -0.37315 -0.34877 -0.32137 0.22483 R6 D24 D2 R3 D21 1 -0.22075 -0.21527 -0.18664 0.16717 0.15872 RFO step: Lambda0=8.161680669D-06 Lambda=-9.54163311D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.04570463 RMS(Int)= 0.00146539 Iteration 2 RMS(Cart)= 0.00165031 RMS(Int)= 0.00037000 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.00037000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01431 0.00404 0.00000 0.02388 0.02393 2.03824 R2 2.03616 -0.00013 0.00000 0.00184 0.00184 2.03800 R3 2.59323 0.00157 0.00000 -0.00876 -0.00877 2.58447 R4 4.22175 0.00058 0.00000 0.19921 0.19941 4.42115 R5 2.03319 -0.00010 0.00000 0.00067 0.00067 2.03386 R6 2.63305 -0.00013 0.00000 0.01615 0.01596 2.64901 R7 2.03092 -0.00005 0.00000 0.00005 0.00005 2.03097 R8 2.58088 0.00091 0.00000 -0.00566 -0.00588 2.57500 R9 2.00227 0.00716 0.00000 0.01560 0.01557 2.01784 R10 2.03060 0.00028 0.00000 0.00104 0.00104 2.03164 R11 3.35869 0.02583 0.00000 0.18332 0.18315 3.54184 R12 2.02347 -0.00042 0.00000 -0.00281 -0.00281 2.02066 R13 2.02780 0.00023 0.00000 -0.01491 -0.01493 2.01287 R14 2.58963 0.00356 0.00000 -0.00599 -0.00582 2.58382 R15 2.01983 0.00098 0.00000 -0.00038 -0.00020 2.01962 R16 2.02481 -0.00044 0.00000 -0.00022 -0.00022 2.02459 A1 1.95168 0.00013 0.00000 -0.00075 -0.00075 1.95093 A2 2.15281 0.00132 0.00000 0.01681 0.01708 2.16989 A3 2.03176 0.00047 0.00000 -0.01333 -0.01362 2.01814 A4 1.59430 0.00015 0.00000 -0.03185 -0.03160 1.56270 A5 2.04617 0.00015 0.00000 -0.00363 -0.00381 2.04236 A6 2.16589 0.00114 0.00000 0.02541 0.02569 2.19158 A7 2.03860 -0.00080 0.00000 -0.01922 -0.01935 2.01925 A8 2.05315 -0.00034 0.00000 -0.01418 -0.01423 2.03891 A9 2.14020 0.00068 0.00000 0.01734 0.01744 2.15764 A10 2.05741 0.00003 0.00000 -0.00560 -0.00564 2.05177 A11 2.17052 -0.00087 0.00000 -0.00751 -0.00818 2.16234 A12 2.09851 -0.00058 0.00000 -0.02121 -0.02204 2.07647 A13 1.98873 0.00127 0.00000 0.01334 0.01240 2.00112 A14 1.58623 0.00386 0.00000 -0.05000 -0.05037 1.53586 A15 2.05146 -0.00198 0.00000 -0.03294 -0.03268 2.01878 A16 2.11707 -0.00026 0.00000 0.00797 0.00794 2.12501 A17 2.00489 0.00330 0.00000 0.02813 0.02771 2.03260 A18 1.50005 0.00189 0.00000 -0.01372 -0.01308 1.48697 A19 2.06705 0.00243 0.00000 0.03805 0.03775 2.10480 A20 2.13029 -0.00070 0.00000 -0.01001 -0.01019 2.12010 A21 2.04966 -0.00139 0.00000 -0.03770 -0.03780 2.01186 A22 1.62197 -0.00225 0.00000 -0.06044 -0.05969 1.56228 D1 1.67817 -0.00691 0.00000 0.05256 0.05201 1.73018 D2 -2.04226 -0.00338 0.00000 0.05228 0.05161 -1.99065 D3 -2.57659 -0.00383 0.00000 0.00758 0.00757 -2.56902 D4 0.84555 -0.00578 0.00000 0.00016 -0.00004 0.84551 D5 -0.03789 -0.00023 0.00000 0.01163 0.01150 -0.02639 D6 -2.89893 -0.00218 0.00000 0.00421 0.00389 -2.89504 D7 0.37063 0.00748 0.00000 -0.01717 -0.01651 0.35412 D8 2.94115 0.00154 0.00000 0.02765 0.02766 2.96881 D9 0.07642 -0.00001 0.00000 0.03899 0.03888 0.11530 D10 0.07899 -0.00054 0.00000 0.01801 0.01798 0.09697 D11 -2.78573 -0.00209 0.00000 0.02935 0.02919 -2.75654 D12 -0.50629 0.00182 0.00000 -0.04016 -0.03983 -0.54612 D13 2.89056 0.00252 0.00000 0.03391 0.03374 2.92430 D14 2.91281 0.00032 0.00000 -0.02752 -0.02729 2.88552 D15 0.02648 0.00102 0.00000 0.04655 0.04628 0.07276 D16 2.19948 -0.00551 0.00000 0.00922 0.00982 2.20929 D17 -1.18313 -0.00639 0.00000 -0.06504 -0.06526 -1.24839 D18 -1.07610 0.00224 0.00000 -0.01573 -0.01633 -1.09243 D19 -1.77765 -0.00205 0.00000 0.04793 0.04842 -1.72923 D20 1.84280 -0.00415 0.00000 0.03882 0.03998 1.88278 D21 -2.76656 -0.00083 0.00000 0.04639 0.04692 -2.71964 D22 0.08186 0.00030 0.00000 0.00225 0.00224 0.08410 D23 -0.12350 0.00090 0.00000 0.04395 0.04429 -0.07921 D24 2.72492 0.00202 0.00000 -0.00020 -0.00039 2.72453 D25 -1.26964 -0.00404 0.00000 -0.01811 -0.01855 -1.28819 D26 2.15155 -0.00519 0.00000 0.02006 0.01980 2.17135 Item Value Threshold Converged? Maximum Force 0.025828 0.000450 NO RMS Force 0.004219 0.000300 NO Maximum Displacement 0.153362 0.001800 NO RMS Displacement 0.045868 0.001200 NO Predicted change in Energy=-4.111593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.203209 1.617447 -0.332480 2 1 0 -1.019854 1.566364 -1.035218 3 1 0 0.088242 2.636057 -0.131041 4 6 0 -0.012233 0.733534 0.693516 5 1 0 0.430822 1.119443 1.595256 6 6 0 -0.047934 -0.663485 0.583510 7 1 0 0.280969 -1.225790 1.438325 8 6 0 -0.153051 -1.324453 -0.603434 9 1 0 -0.673556 -0.942172 -1.453800 10 1 0 0.027922 -2.383942 -0.627327 11 6 0 1.163792 0.815990 -1.962304 12 1 0 1.887196 1.545290 -1.665340 13 1 0 0.507442 1.110444 -2.747851 14 6 0 1.400191 -0.524813 -1.836338 15 1 0 0.885215 -1.228393 -2.454382 16 1 0 2.288508 -0.894320 -1.364971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078591 0.000000 3 H 1.078465 1.785960 0.000000 4 C 1.367641 2.167354 2.075953 0.000000 5 H 2.089538 3.037036 2.323269 1.076271 0.000000 6 C 2.462885 2.921838 3.378772 1.401798 2.105154 7 H 3.384402 3.950529 4.172998 2.116520 2.355250 8 C 2.954777 3.048706 3.995875 2.436641 3.338828 9 H 2.833767 2.566688 3.890212 2.802910 3.842740 10 H 4.018889 4.107204 5.044831 3.385984 4.168442 11 C 2.273180 2.488144 2.796958 2.905720 3.644937 12 H 2.480225 2.974632 2.603859 3.135439 3.596368 13 H 2.568286 2.339574 3.057927 3.500732 4.343792 14 C 3.069488 3.297186 3.823656 3.158882 3.926716 15 H 3.712942 3.667967 4.578979 3.816259 4.703018 16 H 3.685602 4.136298 4.339045 3.490084 4.033508 6 7 8 9 10 6 C 0.000000 7 H 1.074743 0.000000 8 C 1.362631 2.089709 0.000000 9 H 2.149349 3.058749 1.067795 0.000000 10 H 2.105196 2.381652 1.075099 1.803837 0.000000 11 C 3.184069 4.063560 2.856939 2.593369 3.648551 12 H 3.698749 4.459999 3.677728 3.576265 4.469142 13 H 3.814869 4.799307 3.311117 2.698621 4.115494 14 C 2.823466 3.530927 2.138233 2.149640 2.607909 15 H 3.227797 3.939326 2.124438 1.874261 2.325591 16 H 3.051036 3.463893 2.593486 2.963783 2.805947 11 12 13 14 15 11 C 0.000000 12 H 1.069289 0.000000 13 H 1.065168 1.806832 0.000000 14 C 1.367298 2.133481 2.074107 0.000000 15 H 2.121143 3.052846 2.387257 1.068739 0.000000 16 H 2.132359 2.490576 3.017223 1.071369 1.807665 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 -0.814366 1.380667 -0.355110 2 1 0 -0.563780 1.395615 -1.404081 3 1 0 -1.050737 2.366077 0.013920 4 6 0 -1.452968 0.345700 0.270567 5 1 0 -2.109994 0.597378 1.085020 6 6 0 -1.108218 -1.008867 0.164099 7 1 0 -1.596228 -1.687970 0.839183 8 6 0 0.002748 -1.455859 -0.486067 9 1 0 0.434054 -0.968085 -1.332375 10 1 0 0.306854 -2.478650 -0.354704 11 6 0 1.377281 0.980093 0.096080 12 1 0 1.308828 1.695800 0.887571 13 1 0 1.707148 1.360415 -0.842603 14 6 0 1.629509 -0.341299 0.340639 15 1 0 2.067224 -0.960068 -0.412840 16 1 0 1.692717 -0.723129 1.339660 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3853292 3.6181166 2.2728201 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 226.6550999980 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= 6.44D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998739 -0.001705 -0.001666 -0.050137 Ang= -5.75 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=4724068. 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) = -231.585409033 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0015 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 -0.010914163 0.006277057 0.005064401 2 1 0.008169175 -0.011070312 -0.001702615 3 1 0.001361270 -0.000235661 -0.004223007 4 6 0.001479368 -0.006222923 0.000832673 5 1 0.000935094 -0.000251503 -0.000292992 6 6 0.002887652 0.007171791 0.003091824 7 1 0.000566237 0.000226786 0.000177058 8 6 -0.008598322 -0.001150728 0.002105493 9 1 -0.014138214 -0.000964914 0.011235496 10 1 -0.002195598 -0.000378845 -0.000685331 11 6 0.007712222 -0.001682656 -0.004814051 12 1 0.001776360 -0.001074103 0.001282700 13 1 -0.006488044 0.007447270 -0.001718913 14 6 0.004967263 -0.001078003 -0.000241557 15 1 0.014284740 0.002940800 -0.014601373 16 1 -0.001805040 0.000045946 0.004490193 ------------------------------------------------------------------- Cartesian Forces: Max 0.014601373 RMS 0.005751469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024112377 RMS 0.004412820 Search for a saddle point. Step number 18 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17767 0.00507 0.01216 0.01721 0.02026 Eigenvalues --- 0.02672 0.02988 0.03268 0.03714 0.03815 Eigenvalues --- 0.05051 0.05638 0.07408 0.09942 0.10042 Eigenvalues --- 0.10693 0.11342 0.11817 0.12114 0.13060 Eigenvalues --- 0.15272 0.15545 0.17162 0.17620 0.20573 Eigenvalues --- 0.22202 0.30356 0.34549 0.38812 0.38859 Eigenvalues --- 0.39243 0.39476 0.39805 0.39930 0.40544 Eigenvalues --- 0.44668 0.49149 0.60912 0.67879 0.69160 Eigenvalues --- 0.81950 1.54263 Eigenvectors required to have negative eigenvalues: A18 A4 A22 A14 R14 1 -0.38013 -0.35802 -0.31410 -0.31283 0.22812 R6 D24 D2 R4 R3 1 -0.22601 -0.21962 -0.20982 -0.19517 0.16612 RFO step: Lambda0=3.225468728D-04 Lambda=-7.46955201D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.489 Iteration 1 RMS(Cart)= 0.05436320 RMS(Int)= 0.00177214 Iteration 2 RMS(Cart)= 0.00293755 RMS(Int)= 0.00051608 Iteration 3 RMS(Cart)= 0.00000586 RMS(Int)= 0.00051607 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00051607 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03824 -0.00478 0.00000 -0.02453 -0.02460 2.01364 R2 2.03800 -0.00064 0.00000 -0.00226 -0.00226 2.03574 R3 2.58447 0.00202 0.00000 0.00800 0.00792 2.59238 R4 4.42115 0.00002 0.00000 0.18678 0.18656 4.60771 R5 2.03386 0.00005 0.00000 0.00003 0.00003 2.03388 R6 2.64901 -0.00562 0.00000 -0.03421 -0.03411 2.61491 R7 2.03097 0.00020 0.00000 0.00004 0.00004 2.03101 R8 2.57500 0.00303 0.00000 0.01564 0.01586 2.59086 R9 2.01784 -0.00009 0.00000 -0.00891 -0.00883 2.00901 R10 2.03164 0.00002 0.00000 -0.00062 -0.00062 2.03102 R11 3.54184 0.02411 0.00000 0.18134 0.18153 3.72337 R12 2.02066 0.00083 0.00000 0.00189 0.00189 2.02256 R13 2.01287 0.00544 0.00000 0.01688 0.01697 2.02984 R14 2.58382 -0.00120 0.00000 0.00914 0.00906 2.59288 R15 2.01962 0.00109 0.00000 0.00043 0.00028 2.01991 R16 2.02459 0.00046 0.00000 0.00098 0.00098 2.02558 A1 1.95093 0.00050 0.00000 0.00580 0.00584 1.95677 A2 2.16989 -0.00070 0.00000 -0.02262 -0.02333 2.14656 A3 2.01814 0.00197 0.00000 0.01123 0.01181 2.02995 A4 1.56270 0.00586 0.00000 -0.00081 -0.00027 1.56243 A5 2.04236 0.00065 0.00000 0.00261 0.00310 2.04546 A6 2.19158 -0.00185 0.00000 -0.02222 -0.02306 2.16852 A7 2.01925 0.00153 0.00000 0.02050 0.02080 2.04005 A8 2.03891 0.00101 0.00000 0.01699 0.01728 2.05619 A9 2.15764 -0.00216 0.00000 -0.02660 -0.02724 2.13040 A10 2.05177 0.00152 0.00000 0.00811 0.00835 2.06012 A11 2.16234 0.00030 0.00000 -0.01973 -0.02014 2.14220 A12 2.07647 0.00155 0.00000 0.00776 0.00756 2.08403 A13 2.00112 -0.00140 0.00000 -0.00111 -0.00147 1.99966 A14 1.53586 0.00717 0.00000 -0.07393 -0.07386 1.46200 A15 2.01878 0.00195 0.00000 0.03566 0.03516 2.05394 A16 2.12501 -0.00046 0.00000 -0.00431 -0.00414 2.12087 A17 2.03260 0.00021 0.00000 -0.03220 -0.03167 2.00093 A18 1.48697 0.00284 0.00000 -0.06172 -0.06159 1.42537 A19 2.10480 -0.00375 0.00000 -0.01250 -0.01236 2.09244 A20 2.12010 0.00112 0.00000 -0.00288 -0.00308 2.11702 A21 2.01186 0.00328 0.00000 0.00677 0.00661 2.01847 A22 1.56228 0.00377 0.00000 -0.06774 -0.06937 1.49291 D1 1.73018 -0.01015 0.00000 0.00161 0.00259 1.73277 D2 -1.99065 -0.00625 0.00000 -0.00361 -0.00245 -1.99310 D3 -2.56902 -0.00455 0.00000 -0.00174 -0.00139 -2.57041 D4 0.84551 -0.00631 0.00000 -0.00918 -0.00861 0.83691 D5 -0.02639 -0.00098 0.00000 -0.00929 -0.00900 -0.03540 D6 -2.89504 -0.00275 0.00000 -0.01673 -0.01622 -2.91126 D7 0.35412 0.00366 0.00000 -0.03066 -0.03137 0.32275 D8 2.96881 0.00074 0.00000 0.02215 0.02210 2.99091 D9 0.11530 -0.00101 0.00000 0.02635 0.02669 0.14199 D10 0.09697 -0.00088 0.00000 0.01716 0.01732 0.11429 D11 -2.75654 -0.00264 0.00000 0.02136 0.02191 -2.73462 D12 -0.54612 0.00296 0.00000 -0.02140 -0.02147 -0.56759 D13 2.92430 0.00151 0.00000 0.02685 0.02647 2.95077 D14 2.88552 0.00127 0.00000 -0.01846 -0.01822 2.86731 D15 0.07276 -0.00017 0.00000 0.02978 0.02972 0.10248 D16 2.20929 -0.00403 0.00000 0.05838 0.05742 2.26671 D17 -1.24839 -0.00216 0.00000 0.01371 0.01334 -1.23505 D18 -1.09243 0.00155 0.00000 -0.05367 -0.05288 -1.14531 D19 -1.72923 -0.00449 0.00000 -0.00043 -0.00155 -1.73078 D20 1.88278 -0.00784 0.00000 0.00238 0.00114 1.88392 D21 -2.71964 -0.00331 0.00000 0.03907 0.03810 -2.68154 D22 0.08410 -0.00041 0.00000 0.00992 0.00974 0.09385 D23 -0.07921 0.00095 0.00000 0.04689 0.04620 -0.03301 D24 2.72453 0.00386 0.00000 0.01774 0.01785 2.74238 D25 -1.28819 -0.00202 0.00000 0.01303 0.01348 -1.27471 D26 2.17135 -0.00445 0.00000 0.04196 0.04183 2.21318 Item Value Threshold Converged? Maximum Force 0.024112 0.000450 NO RMS Force 0.004413 0.000300 NO Maximum Displacement 0.179859 0.001800 NO RMS Displacement 0.055871 0.001200 NO Predicted change in Energy=-3.056429D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.207518 1.596176 -0.317388 2 1 0 -1.036581 1.518184 -0.982228 3 1 0 0.076538 2.620370 -0.141769 4 6 0 0.005682 0.720250 0.716642 5 1 0 0.468065 1.112256 1.605980 6 6 0 -0.047349 -0.657033 0.594001 7 1 0 0.273940 -1.247849 1.432350 8 6 0 -0.161012 -1.275389 -0.624369 9 1 0 -0.692814 -0.846995 -1.439168 10 1 0 -0.021623 -2.338972 -0.691405 11 6 0 1.158567 0.807315 -1.990196 12 1 0 1.864039 1.558182 -1.700318 13 1 0 0.501440 1.029991 -2.810191 14 6 0 1.418268 -0.528071 -1.811460 15 1 0 0.951998 -1.250944 -2.445943 16 1 0 2.298822 -0.860272 -1.298416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065571 0.000000 3 H 1.077266 1.777701 0.000000 4 C 1.371830 2.146898 2.086227 0.000000 5 H 2.095217 3.021185 2.341437 1.076285 0.000000 6 C 2.435823 2.862629 3.361261 1.383749 2.102412 7 H 3.373702 3.898537 4.180902 2.111307 2.374432 8 C 2.888301 2.949361 3.932718 2.410119 3.327318 9 H 2.731847 2.433319 3.781239 2.755298 3.802530 10 H 3.957251 3.999046 4.990672 3.367816 4.174775 11 C 2.299300 2.517937 2.806179 2.943416 3.674543 12 H 2.491041 2.988452 2.598553 3.161853 3.616518 13 H 2.652782 2.438296 3.135335 3.574950 4.417064 14 C 3.063961 3.301676 3.807990 3.153570 3.907999 15 H 3.739160 3.710118 4.589414 3.844875 4.715611 16 H 3.643939 4.108763 4.288502 3.437587 3.959553 6 7 8 9 10 6 C 0.000000 7 H 1.074765 0.000000 8 C 1.371024 2.102388 0.000000 9 H 2.141608 3.056291 1.063124 0.000000 10 H 2.117038 2.405877 1.074771 1.798789 0.000000 11 C 3.205717 4.089020 2.818586 2.543223 3.602614 12 H 3.718128 4.496202 3.645218 3.520024 4.445383 13 H 3.838716 4.820733 3.245218 2.613240 4.014071 14 C 2.819736 3.514239 2.112296 2.167252 2.570442 15 H 3.254640 3.937122 2.134835 1.970324 2.282574 16 H 3.021104 3.421615 2.584075 2.994974 2.817708 11 12 13 14 15 11 C 0.000000 12 H 1.070290 0.000000 13 H 1.074148 1.835069 0.000000 14 C 1.372095 2.136238 2.065331 0.000000 15 H 2.118208 3.046139 2.353369 1.068888 0.000000 16 H 2.135318 2.489875 3.014820 1.071889 1.812009 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 -0.789964 1.376156 -0.355558 2 1 0 -0.569884 1.353878 -1.397916 3 1 0 -0.985611 2.375347 -0.003644 4 6 0 -1.453552 0.363527 0.289539 5 1 0 -2.088525 0.638419 1.113938 6 6 0 -1.140991 -0.978293 0.160756 7 1 0 -1.631661 -1.672784 0.818057 8 6 0 -0.022264 -1.404090 -0.507717 9 1 0 0.379502 -0.885957 -1.344589 10 1 0 0.276504 -2.433872 -0.434099 11 6 0 1.425084 0.941518 0.081973 12 1 0 1.365585 1.678472 0.855846 13 1 0 1.808892 1.250183 -0.872600 14 6 0 1.608233 -0.387511 0.369691 15 1 0 2.073235 -1.028704 -0.348061 16 1 0 1.612680 -0.742823 1.380967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4951903 3.5657954 2.2964919 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 227.1531449249 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= 6.25D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999929 -0.001863 0.001070 0.011757 Ang= -1.37 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=4724051. 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) = -231.587195949 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0014 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 -0.001292066 0.007159901 0.007366227 2 1 0.000877066 -0.010344707 -0.009160979 3 1 0.001438691 0.000028006 -0.003309650 4 6 0.002966765 0.007218052 0.000226050 5 1 -0.000074195 -0.000673278 0.000284786 6 6 0.004828792 -0.005595224 -0.001031714 7 1 0.000548288 0.000034090 -0.000264751 8 6 -0.004882139 -0.003530591 0.004933841 9 1 -0.013937549 -0.000276614 0.005906798 10 1 -0.002480688 -0.000583960 0.000597196 11 6 0.002341495 -0.002219450 -0.002685680 12 1 -0.000004241 -0.000475311 -0.001265848 13 1 -0.002535494 0.010354069 0.003848696 14 6 0.001291736 -0.001994537 0.003762220 15 1 0.013102257 0.001360852 -0.012770599 16 1 -0.002188719 -0.000461297 0.003563407 ------------------------------------------------------------------- Cartesian Forces: Max 0.013937549 RMS 0.005099436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016449540 RMS 0.003736843 Search for a saddle point. Step number 19 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18034 0.00333 0.01366 0.01702 0.02363 Eigenvalues --- 0.02761 0.03005 0.03249 0.03718 0.03804 Eigenvalues --- 0.05055 0.05597 0.07356 0.09988 0.10546 Eigenvalues --- 0.10891 0.11295 0.11759 0.12031 0.13168 Eigenvalues --- 0.15233 0.15727 0.17223 0.17600 0.20427 Eigenvalues --- 0.22019 0.31520 0.34958 0.38806 0.38859 Eigenvalues --- 0.39243 0.39478 0.39800 0.39927 0.40537 Eigenvalues --- 0.44478 0.49091 0.60758 0.67823 0.69116 Eigenvalues --- 0.81979 1.53828 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 R14 1 -0.40623 -0.35375 -0.33380 -0.33339 0.22689 R6 D24 D2 R3 D21 1 -0.22557 -0.20527 -0.19923 0.16761 0.16168 RFO step: Lambda0=4.078656797D-05 Lambda=-4.77866844D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.514 Iteration 1 RMS(Cart)= 0.05921461 RMS(Int)= 0.00189199 Iteration 2 RMS(Cart)= 0.00264873 RMS(Int)= 0.00041012 Iteration 3 RMS(Cart)= 0.00000563 RMS(Int)= 0.00041010 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01364 0.00470 0.00000 0.01100 0.01087 2.02451 R2 2.03574 -0.00013 0.00000 0.00047 0.00047 2.03621 R3 2.59238 0.00170 0.00000 -0.00851 -0.00855 2.58384 R4 4.60771 -0.00543 0.00000 0.20646 0.20624 4.81396 R5 2.03388 -0.00004 0.00000 0.00011 0.00011 2.03399 R6 2.61491 0.00772 0.00000 0.03902 0.03923 2.65414 R7 2.03101 -0.00006 0.00000 -0.00052 -0.00052 2.03049 R8 2.59086 -0.00001 0.00000 -0.00608 -0.00580 2.58506 R9 2.00901 0.00348 0.00000 0.00886 0.00895 2.01796 R10 2.03102 0.00022 0.00000 0.00112 0.00112 2.03215 R11 3.72337 0.01645 0.00000 0.18536 0.18551 3.90888 R12 2.02256 -0.00068 0.00000 -0.00277 -0.00277 2.01979 R13 2.02984 0.00159 0.00000 -0.00375 -0.00363 2.02622 R14 2.59288 0.00337 0.00000 -0.01025 -0.01039 2.58249 R15 2.01991 0.00295 0.00000 -0.00043 -0.00069 2.01922 R16 2.02558 0.00005 0.00000 0.00009 0.00009 2.02567 A1 1.95677 -0.00029 0.00000 -0.00413 -0.00427 1.95250 A2 2.14656 0.00164 0.00000 0.01226 0.01274 2.15930 A3 2.02995 0.00091 0.00000 -0.00395 -0.00423 2.02572 A4 1.56243 -0.00382 0.00000 -0.03035 -0.03132 1.53111 A5 2.04546 0.00036 0.00000 -0.00506 -0.00555 2.03992 A6 2.16852 -0.00011 0.00000 0.01863 0.01957 2.18809 A7 2.04005 0.00006 0.00000 -0.01580 -0.01622 2.02382 A8 2.05619 0.00037 0.00000 -0.01148 -0.01213 2.04406 A9 2.13040 -0.00043 0.00000 0.01051 0.01182 2.14222 A10 2.06012 0.00044 0.00000 -0.00241 -0.00304 2.05708 A11 2.14220 0.00019 0.00000 0.02187 0.02256 2.16476 A12 2.08403 0.00121 0.00000 0.00756 0.00706 2.09110 A13 1.99966 -0.00063 0.00000 -0.02514 -0.02552 1.97414 A14 1.46200 -0.00085 0.00000 -0.07338 -0.07309 1.38892 A15 2.05394 -0.00196 0.00000 -0.01603 -0.01608 2.03785 A16 2.12087 -0.00041 0.00000 0.01578 0.01583 2.13670 A17 2.00093 0.00312 0.00000 0.01482 0.01422 2.01515 A18 1.42537 -0.00002 0.00000 -0.03141 -0.03174 1.39364 A19 2.09244 -0.00030 0.00000 -0.01027 -0.01108 2.08136 A20 2.11702 -0.00052 0.00000 -0.00300 -0.00266 2.11437 A21 2.01847 0.00093 0.00000 0.01092 0.01128 2.02975 A22 1.49291 -0.00078 0.00000 -0.01881 -0.01865 1.47427 D1 1.73277 -0.00748 0.00000 0.05172 0.05142 1.78419 D2 -1.99310 -0.00328 0.00000 0.05714 0.05688 -1.93622 D3 -2.57041 -0.00409 0.00000 -0.00522 -0.00537 -2.57578 D4 0.83691 -0.00548 0.00000 0.00737 0.00714 0.84404 D5 -0.03540 -0.00007 0.00000 0.00065 0.00060 -0.03479 D6 -2.91126 -0.00147 0.00000 0.01324 0.01311 -2.89816 D7 0.32275 0.00851 0.00000 -0.02523 -0.02497 0.29778 D8 2.99091 0.00005 0.00000 -0.02609 -0.02604 2.96487 D9 0.14199 -0.00152 0.00000 -0.01230 -0.01247 0.12952 D10 0.11429 -0.00138 0.00000 -0.01501 -0.01505 0.09924 D11 -2.73462 -0.00295 0.00000 -0.00122 -0.00149 -2.73612 D12 -0.56759 0.00265 0.00000 -0.01490 -0.01489 -0.58248 D13 2.95077 0.00035 0.00000 -0.02310 -0.02290 2.92787 D14 2.86731 0.00108 0.00000 0.00037 0.00019 2.86750 D15 0.10248 -0.00122 0.00000 -0.00784 -0.00781 0.09466 D16 2.26671 -0.00843 0.00000 -0.03388 -0.03296 2.23375 D17 -1.23505 -0.00587 0.00000 -0.02014 -0.01976 -1.25481 D18 -1.14531 0.00422 0.00000 0.03012 0.02897 -1.11634 D19 -1.73078 -0.00213 0.00000 0.07034 0.07013 -1.66065 D20 1.88392 -0.00358 0.00000 0.03588 0.03605 1.91998 D21 -2.68154 -0.00058 0.00000 0.01802 0.01799 -2.66355 D22 0.09385 -0.00001 0.00000 0.01274 0.01257 0.10642 D23 -0.03301 0.00053 0.00000 0.04448 0.04470 0.01169 D24 2.74238 0.00109 0.00000 0.03919 0.03928 2.78166 D25 -1.27471 -0.00633 0.00000 -0.03320 -0.03337 -1.30808 D26 2.21318 -0.00658 0.00000 -0.02568 -0.02566 2.18752 Item Value Threshold Converged? Maximum Force 0.016450 0.000450 NO RMS Force 0.003737 0.000300 NO Maximum Displacement 0.222439 0.001800 NO RMS Displacement 0.060659 0.001200 NO Predicted change in Energy=-2.072917D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.219779 1.634151 -0.304323 2 1 0 -1.071700 1.589383 -0.952369 3 1 0 0.082928 2.649634 -0.108875 4 6 0 0.022382 0.732254 0.694410 5 1 0 0.521795 1.101891 1.573313 6 6 0 -0.029222 -0.664701 0.558407 7 1 0 0.344788 -1.250676 1.377723 8 6 0 -0.189931 -1.284926 -0.650225 9 1 0 -0.766882 -0.885242 -1.455024 10 1 0 -0.027259 -2.344680 -0.733109 11 6 0 1.150027 0.782307 -1.995882 12 1 0 1.810866 1.563117 -1.686020 13 1 0 0.525392 0.986345 -2.843156 14 6 0 1.418467 -0.538204 -1.768345 15 1 0 1.015585 -1.274439 -2.429697 16 1 0 2.263007 -0.839015 -1.180706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071325 0.000000 3 H 1.077514 1.780107 0.000000 4 C 1.367307 2.154894 2.079731 0.000000 5 H 2.087762 3.025879 2.327632 1.076343 0.000000 6 C 2.462790 2.906905 3.382700 1.404508 2.110568 7 H 3.386775 3.937220 4.182220 2.121998 2.367310 8 C 2.939652 3.021665 3.980990 2.433545 3.338798 9 H 2.823256 2.543490 3.876808 2.803444 3.844503 10 H 4.006498 4.076246 5.034381 3.392315 4.183287 11 C 2.337388 2.583865 2.861190 2.917493 3.638126 12 H 2.457164 2.974579 2.579473 3.091190 3.535206 13 H 2.724079 2.547435 3.230882 3.582171 4.417981 14 C 3.089715 3.375406 3.834034 3.102947 3.828917 15 H 3.808311 3.839365 4.653430 3.843607 4.681331 16 H 3.612316 4.131528 4.251146 3.317431 3.792566 6 7 8 9 10 6 C 0.000000 7 H 1.074490 0.000000 8 C 1.367954 2.097540 0.000000 9 H 2.155617 3.064932 1.067858 0.000000 10 H 2.119044 2.406424 1.075365 1.788341 0.000000 11 C 3.163677 4.020279 2.807087 2.597651 3.571925 12 H 3.658763 4.410594 3.631447 3.562668 4.422400 13 H 3.821541 4.780449 3.237175 2.664530 3.981639 14 C 2.743278 3.399727 2.096361 2.234805 2.534796 15 H 3.223688 3.866132 2.149395 2.068490 2.260829 16 H 2.882571 3.224064 2.548951 3.042633 2.777173 11 12 13 14 15 11 C 0.000000 12 H 1.068824 0.000000 13 H 1.072228 1.823204 0.000000 14 C 1.366595 2.139229 2.068103 0.000000 15 H 2.106294 3.039284 2.349975 1.068523 0.000000 16 H 2.128831 2.495998 3.019103 1.071939 1.818140 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 -1.002995 1.283474 -0.359469 2 1 0 -0.816062 1.313986 -1.413918 3 1 0 -1.340981 2.235242 0.015952 4 6 0 -1.469794 0.178615 0.296970 5 1 0 -2.104956 0.350803 1.148694 6 6 0 -0.956743 -1.122227 0.165694 7 1 0 -1.308884 -1.860228 0.862746 8 6 0 0.181857 -1.400790 -0.539495 9 1 0 0.488531 -0.869447 -1.413535 10 1 0 0.642691 -2.368305 -0.450299 11 6 0 1.287284 1.105884 0.072349 12 1 0 1.080736 1.846622 0.814663 13 1 0 1.667834 1.456495 -0.866761 14 6 0 1.610557 -0.182619 0.393031 15 1 0 2.214539 -0.752290 -0.279594 16 1 0 1.575556 -0.526903 1.407574 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3953628 3.6234227 2.3154673 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 227.0138794508 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= 6.75D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997661 -0.000507 0.000212 -0.068349 Ang= -7.84 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=4724123. 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) = -231.587719491 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0016 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 -0.007231363 0.004604294 0.008457464 2 1 0.005296840 -0.011405258 -0.008692703 3 1 0.001802597 0.000045119 -0.003684274 4 6 0.001977565 -0.008092432 0.000732695 5 1 0.000532133 -0.000895848 0.000233096 6 6 0.000810776 0.009380384 0.001645297 7 1 0.000117219 0.000011147 0.000057521 8 6 -0.006064372 -0.003930003 0.003153490 9 1 -0.008258599 0.002453934 0.006725885 10 1 -0.002474139 -0.000757629 0.003305110 11 6 0.005275444 0.001305385 -0.004994863 12 1 0.001788597 -0.001089636 -0.000512344 13 1 -0.004887058 0.008897314 0.002631039 14 6 0.002067220 0.001217702 -0.000845804 15 1 0.011543487 -0.000539248 -0.010080321 16 1 -0.002296347 -0.001205227 0.001868713 ------------------------------------------------------------------- Cartesian Forces: Max 0.011543487 RMS 0.004954349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018595130 RMS 0.004647021 Search for a saddle point. Step number 20 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18279 -0.00048 0.01475 0.01698 0.02418 Eigenvalues --- 0.02923 0.03153 0.03690 0.03788 0.04268 Eigenvalues --- 0.05087 0.05544 0.07417 0.10037 0.10543 Eigenvalues --- 0.10781 0.11643 0.11786 0.12012 0.13110 Eigenvalues --- 0.15195 0.15939 0.17145 0.17927 0.20414 Eigenvalues --- 0.21958 0.32453 0.35609 0.38811 0.38922 Eigenvalues --- 0.39298 0.39496 0.39803 0.39940 0.40709 Eigenvalues --- 0.44384 0.48659 0.60713 0.67812 0.69162 Eigenvalues --- 0.82100 1.53792 Eigenvectors required to have negative eigenvalues: A18 A4 A22 A14 R4 1 -0.37987 -0.33275 -0.30180 -0.30128 -0.24613 R6 R14 D24 D2 R3 1 -0.23278 0.22845 -0.22494 -0.22385 0.16567 RFO step: Lambda0=5.852943253D-04 Lambda=-4.89112350D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.340 Iteration 1 RMS(Cart)= 0.03706384 RMS(Int)= 0.00125892 Iteration 2 RMS(Cart)= 0.00222555 RMS(Int)= 0.00051859 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00051858 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02451 0.00127 0.00000 0.00986 0.00993 2.03445 R2 2.03621 -0.00012 0.00000 0.00125 0.00125 2.03746 R3 2.58384 0.00233 0.00000 0.00360 0.00333 2.58716 R4 4.81396 -0.00342 0.00000 0.18840 0.18844 5.00239 R5 2.03399 0.00013 0.00000 0.00090 0.00090 2.03490 R6 2.65414 -0.00865 0.00000 -0.01795 -0.01836 2.63577 R7 2.03049 0.00008 0.00000 0.00033 0.00033 2.03082 R8 2.58506 0.00074 0.00000 0.00600 0.00582 2.59088 R9 2.01796 0.00300 0.00000 -0.00488 -0.00475 2.01321 R10 2.03215 0.00012 0.00000 -0.00064 -0.00064 2.03151 R11 3.90888 0.01860 0.00000 0.18862 0.18860 4.09748 R12 2.01979 0.00016 0.00000 -0.00008 -0.00008 2.01970 R13 2.02622 0.00155 0.00000 0.00728 0.00732 2.03354 R14 2.58249 0.00196 0.00000 0.01034 0.01073 2.59322 R15 2.01922 0.00051 0.00000 0.00396 0.00427 2.02349 R16 2.02567 -0.00045 0.00000 0.00005 0.00005 2.02572 A1 1.95250 0.00091 0.00000 -0.00151 -0.00148 1.95102 A2 2.15930 -0.00046 0.00000 -0.00294 -0.00362 2.15568 A3 2.02572 0.00073 0.00000 -0.00859 -0.00841 2.01732 A4 1.53111 0.00976 0.00000 -0.01219 -0.01126 1.51985 A5 2.03992 0.00091 0.00000 0.00377 0.00426 2.04418 A6 2.18809 -0.00030 0.00000 -0.00231 -0.00322 2.18487 A7 2.02382 -0.00011 0.00000 0.00114 0.00150 2.02533 A8 2.04406 0.00019 0.00000 0.00608 0.00654 2.05060 A9 2.14222 0.00038 0.00000 -0.01096 -0.01180 2.13042 A10 2.05708 -0.00010 0.00000 0.00288 0.00318 2.06026 A11 2.16476 -0.00164 0.00000 -0.04712 -0.04802 2.11675 A12 2.09110 -0.00166 0.00000 -0.01056 -0.01152 2.07958 A13 1.97414 0.00292 0.00000 0.03359 0.03235 2.00649 A14 1.38892 0.01724 0.00000 -0.04074 -0.04155 1.34737 A15 2.03785 -0.00075 0.00000 -0.00369 -0.00364 2.03421 A16 2.13670 -0.00035 0.00000 -0.00100 -0.00117 2.13553 A17 2.01515 0.00201 0.00000 0.00151 0.00137 2.01653 A18 1.39364 0.00723 0.00000 -0.03592 -0.03492 1.35872 A19 2.08136 0.00093 0.00000 0.02738 0.02681 2.10817 A20 2.11437 0.00030 0.00000 -0.01002 -0.01100 2.10336 A21 2.02975 -0.00051 0.00000 -0.04041 -0.04099 1.98876 A22 1.47427 0.00328 0.00000 -0.09297 -0.09212 1.38214 D1 1.78419 -0.01029 0.00000 0.00585 0.00614 1.79032 D2 -1.93622 -0.00788 0.00000 -0.02034 -0.02022 -1.95644 D3 -2.57578 -0.00316 0.00000 0.03755 0.03782 -2.53796 D4 0.84404 -0.00531 0.00000 0.02599 0.02623 0.87027 D5 -0.03479 -0.00063 0.00000 0.01256 0.01268 -0.02211 D6 -2.89816 -0.00278 0.00000 0.00100 0.00109 -2.89707 D7 0.29778 0.00274 0.00000 -0.01129 -0.01095 0.28684 D8 2.96487 0.00170 0.00000 0.01633 0.01654 2.98142 D9 0.12952 -0.00003 0.00000 0.02312 0.02347 0.15299 D10 0.09924 -0.00058 0.00000 0.00448 0.00466 0.10390 D11 -2.73612 -0.00231 0.00000 0.01127 0.01159 -2.72453 D12 -0.58248 0.00209 0.00000 -0.04256 -0.04182 -0.62430 D13 2.92787 0.00279 0.00000 0.03092 0.03047 2.95834 D14 2.86750 0.00030 0.00000 -0.03623 -0.03538 2.83211 D15 0.09466 0.00099 0.00000 0.03725 0.03690 0.13157 D16 2.23375 -0.00159 0.00000 0.06053 0.06084 2.29459 D17 -1.25481 -0.00303 0.00000 -0.01560 -0.01601 -1.27082 D18 -1.11634 -0.00139 0.00000 -0.05052 -0.05077 -1.16710 D19 -1.66065 -0.00723 0.00000 -0.02323 -0.02281 -1.68346 D20 1.91998 -0.00913 0.00000 -0.01598 -0.01505 1.90492 D21 -2.66355 -0.00309 0.00000 0.07173 0.07217 -2.59138 D22 0.10642 -0.00097 0.00000 -0.00798 -0.00806 0.09836 D23 0.01169 -0.00112 0.00000 0.06335 0.06329 0.07499 D24 2.78166 0.00100 0.00000 -0.01636 -0.01694 2.76472 D25 -1.30808 -0.00342 0.00000 -0.04337 -0.04412 -1.35220 D26 2.18752 -0.00559 0.00000 0.02708 0.02607 2.21360 Item Value Threshold Converged? Maximum Force 0.018595 0.000450 NO RMS Force 0.004647 0.000300 NO Maximum Displacement 0.119098 0.001800 NO RMS Displacement 0.037940 0.001200 NO Predicted change in Energy=-1.692869D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.225422 1.624965 -0.286971 2 1 0 -1.094333 1.591172 -0.921701 3 1 0 0.082391 2.638055 -0.083592 4 6 0 0.015544 0.721765 0.713283 5 1 0 0.505030 1.089332 1.599196 6 6 0 -0.038170 -0.665014 0.574008 7 1 0 0.318341 -1.260183 1.394728 8 6 0 -0.173017 -1.268962 -0.649429 9 1 0 -0.768922 -0.834363 -1.418184 10 1 0 -0.039358 -2.332913 -0.725778 11 6 0 1.155424 0.782578 -2.040177 12 1 0 1.819562 1.564198 -1.739703 13 1 0 0.546101 0.975386 -2.905939 14 6 0 1.412687 -0.540107 -1.780462 15 1 0 1.078609 -1.305372 -2.450792 16 1 0 2.255996 -0.823337 -1.182365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076582 0.000000 3 H 1.078176 1.784116 0.000000 4 C 1.369066 2.158904 2.076450 0.000000 5 H 2.092388 3.027329 2.325713 1.076821 0.000000 6 C 2.453641 2.905685 3.370051 1.394790 2.103284 7 H 3.383470 3.935952 4.175807 2.117586 2.365772 8 C 2.917008 3.017171 3.956033 2.419821 3.328305 9 H 2.761038 2.497120 3.816223 2.753193 3.798438 10 H 3.986473 4.068144 5.013756 3.377124 4.172962 11 C 2.385390 2.639360 2.902141 2.980699 3.709736 12 H 2.509200 3.026655 2.629380 3.159322 3.619632 13 H 2.806456 2.647153 3.308344 3.666686 4.506763 14 C 3.098622 3.400731 3.840544 3.124596 3.860181 15 H 3.869043 3.930619 4.706029 3.905223 4.739831 16 H 3.599076 4.137935 4.232387 3.316692 3.802796 6 7 8 9 10 6 C 0.000000 7 H 1.074666 0.000000 8 C 1.371035 2.102401 0.000000 9 H 2.128734 3.045642 1.065346 0.000000 10 H 2.114552 2.403173 1.075028 1.804811 0.000000 11 C 3.217787 4.083155 2.812073 2.589302 3.586284 12 H 3.711309 4.478332 3.631235 3.543546 4.435211 13 H 3.891314 4.852359 3.262831 2.686614 4.005085 14 C 2.768415 3.434813 2.079645 2.230975 2.536720 15 H 3.287350 3.920214 2.193810 2.168294 2.298122 16 H 2.893633 3.253729 2.526402 3.034117 2.784949 11 12 13 14 15 11 C 0.000000 12 H 1.068781 0.000000 13 H 1.076102 1.824420 0.000000 14 C 1.372273 2.143667 2.077111 0.000000 15 H 2.129329 3.047801 2.385913 1.070785 0.000000 16 H 2.127455 2.490266 3.021565 1.071965 1.796527 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 -0.926210 1.339853 -0.348911 2 1 0 -0.756839 1.370881 -1.411633 3 1 0 -1.202146 2.306563 0.040699 4 6 0 -1.471674 0.263879 0.298461 5 1 0 -2.105287 0.469481 1.144514 6 6 0 -1.050420 -1.058102 0.155803 7 1 0 -1.461426 -1.785412 0.831820 8 6 0 0.088194 -1.388918 -0.532568 9 1 0 0.385273 -0.849727 -1.402040 10 1 0 0.462915 -2.394723 -0.472362 11 6 0 1.401178 1.024227 0.067899 12 1 0 1.254274 1.775500 0.813754 13 1 0 1.832743 1.348494 -0.863013 14 6 0 1.601156 -0.295933 0.384631 15 1 0 2.210853 -0.921828 -0.234324 16 1 0 1.526293 -0.629271 1.400698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4478005 3.5339751 2.2840293 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 226.3542905646 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= 6.69D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999410 -0.002744 -0.000232 0.034239 Ang= -3.94 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=4724039. 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) = -231.587959015 A.U. after 12 cycles NFock= 12 Conv=0.77D-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 -0.008026170 0.007793695 0.004854329 2 1 0.008819111 -0.011610729 -0.007536490 3 1 0.001277697 -0.000022461 -0.004386917 4 6 0.002966996 -0.003174871 0.000982882 5 1 0.000483770 -0.000287612 -0.000328870 6 6 0.005350193 0.003521749 0.001094260 7 1 0.000378816 0.000283914 0.000128010 8 6 -0.008491141 -0.002506026 0.004055551 9 1 -0.007547024 -0.000949950 0.001758723 10 1 -0.002290585 -0.000287996 0.000243482 11 6 0.000738083 -0.001899993 -0.003293792 12 1 0.001031882 -0.001063601 0.000917516 13 1 -0.004252300 0.008218735 0.005161503 14 6 0.005445864 -0.001036379 0.001496078 15 1 0.005664100 0.002717647 -0.008480584 16 1 -0.001549292 0.000303877 0.003334319 ------------------------------------------------------------------- Cartesian Forces: Max 0.011610729 RMS 0.004451537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012074512 RMS 0.003371531 Search for a saddle point. Step number 21 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.18401 0.00440 0.01465 0.01736 0.02435 Eigenvalues --- 0.02945 0.03150 0.03633 0.03794 0.04684 Eigenvalues --- 0.05384 0.05502 0.07482 0.10102 0.10349 Eigenvalues --- 0.10789 0.11690 0.11705 0.12114 0.13142 Eigenvalues --- 0.15224 0.16020 0.17107 0.18361 0.20356 Eigenvalues --- 0.22167 0.32627 0.35686 0.38817 0.38961 Eigenvalues --- 0.39335 0.39514 0.39803 0.39959 0.40956 Eigenvalues --- 0.44496 0.48677 0.60606 0.67802 0.69180 Eigenvalues --- 0.82108 1.54017 Eigenvectors required to have negative eigenvalues: A18 A4 A22 A14 R6 1 -0.38465 -0.33230 -0.32529 -0.31886 -0.23458 R14 D2 D24 D21 R4 1 0.22928 -0.22858 -0.22631 0.17901 -0.17599 RFO step: Lambda0=6.595359175D-06 Lambda=-1.43463084D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02684803 RMS(Int)= 0.00049737 Iteration 2 RMS(Cart)= 0.00072993 RMS(Int)= 0.00009417 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00009416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03445 -0.00276 0.00000 -0.00886 -0.00884 2.02560 R2 2.03746 -0.00048 0.00000 -0.00080 -0.00080 2.03666 R3 2.58716 0.00246 0.00000 0.00320 0.00317 2.59034 R4 5.00239 -0.00796 0.00000 -0.13083 -0.13079 4.87160 R5 2.03490 -0.00015 0.00000 -0.00052 -0.00052 2.03438 R6 2.63577 -0.00170 0.00000 -0.00672 -0.00679 2.62898 R7 2.03082 0.00007 0.00000 0.00001 0.00001 2.03083 R8 2.59088 0.00212 0.00000 0.00160 0.00154 2.59242 R9 2.01321 0.00188 0.00000 -0.00112 -0.00111 2.01210 R10 2.03151 -0.00002 0.00000 0.00010 0.00010 2.03161 R11 4.09748 0.01207 0.00000 -0.11901 -0.11903 3.97845 R12 2.01970 0.00012 0.00000 0.00063 0.00063 2.02033 R13 2.03354 0.00115 0.00000 -0.00348 -0.00349 2.03005 R14 2.59322 -0.00002 0.00000 0.00092 0.00098 2.59420 R15 2.02349 0.00206 0.00000 0.00040 0.00046 2.02395 R16 2.02572 0.00056 0.00000 0.00026 0.00026 2.02599 A1 1.95102 0.00016 0.00000 0.00138 0.00131 1.95234 A2 2.15568 0.00014 0.00000 0.00199 0.00190 2.15758 A3 2.01732 0.00210 0.00000 0.00638 0.00636 2.02368 A4 1.51985 -0.00173 0.00000 0.01183 0.01205 1.53190 A5 2.04418 0.00063 0.00000 -0.00170 -0.00162 2.04256 A6 2.18487 -0.00166 0.00000 -0.00434 -0.00451 2.18036 A7 2.02533 0.00139 0.00000 0.00581 0.00588 2.03120 A8 2.05060 0.00052 0.00000 0.00063 0.00071 2.05131 A9 2.13042 -0.00107 0.00000 0.00400 0.00376 2.13418 A10 2.06026 0.00103 0.00000 -0.00155 -0.00147 2.05878 A11 2.11675 0.00234 0.00000 0.02205 0.02175 2.13850 A12 2.07958 0.00069 0.00000 0.00278 0.00258 2.08216 A13 2.00649 -0.00169 0.00000 -0.00997 -0.01024 1.99624 A14 1.34737 0.00239 0.00000 0.04209 0.04201 1.38938 A15 2.03421 0.00087 0.00000 0.00974 0.00972 2.04393 A16 2.13553 -0.00094 0.00000 -0.00669 -0.00670 2.12883 A17 2.01653 0.00061 0.00000 -0.00770 -0.00776 2.00877 A18 1.35872 0.00078 0.00000 0.01524 0.01539 1.37411 A19 2.10817 -0.00245 0.00000 -0.01019 -0.01019 2.09798 A20 2.10336 0.00003 0.00000 0.00284 0.00275 2.10612 A21 1.98876 0.00306 0.00000 0.01528 0.01522 2.00398 A22 1.38214 0.00201 0.00000 0.04485 0.04485 1.42700 D1 1.79032 -0.00919 0.00000 -0.02564 -0.02555 1.76477 D2 -1.95644 -0.00436 0.00000 -0.00686 -0.00680 -1.96324 D3 -2.53796 -0.00463 0.00000 -0.02330 -0.02327 -2.56123 D4 0.87027 -0.00650 0.00000 -0.02313 -0.02307 0.84720 D5 -0.02211 -0.00026 0.00000 -0.00549 -0.00546 -0.02757 D6 -2.89707 -0.00213 0.00000 -0.00532 -0.00526 -2.90233 D7 0.28684 0.00749 0.00000 0.01882 0.01894 0.30578 D8 2.98142 0.00093 0.00000 -0.00136 -0.00137 2.98005 D9 0.15299 -0.00101 0.00000 -0.01221 -0.01218 0.14081 D10 0.10390 -0.00083 0.00000 -0.00019 -0.00017 0.10373 D11 -2.72453 -0.00277 0.00000 -0.01104 -0.01098 -2.73550 D12 -0.62430 0.00387 0.00000 0.02852 0.02857 -0.59573 D13 2.95834 0.00080 0.00000 -0.00755 -0.00769 2.95065 D14 2.83211 0.00201 0.00000 0.01723 0.01734 2.84945 D15 0.13157 -0.00106 0.00000 -0.01884 -0.01892 0.11265 D16 2.29459 -0.00773 0.00000 -0.03112 -0.03121 2.26338 D17 -1.27082 -0.00427 0.00000 0.00613 0.00598 -1.26484 D18 -1.16710 0.00485 0.00000 0.02782 0.02783 -1.13928 D19 -1.68346 -0.00344 0.00000 -0.01844 -0.01845 -1.70191 D20 1.90492 -0.00436 0.00000 -0.00657 -0.00647 1.89845 D21 -2.59138 -0.00268 0.00000 -0.03549 -0.03548 -2.62686 D22 0.09836 -0.00023 0.00000 -0.01119 -0.01122 0.08714 D23 0.07499 -0.00117 0.00000 -0.04354 -0.04353 0.03145 D24 2.76472 0.00128 0.00000 -0.01925 -0.01927 2.74545 D25 -1.35220 -0.00323 0.00000 0.01466 0.01464 -1.33756 D26 2.21360 -0.00490 0.00000 -0.00564 -0.00571 2.20789 Item Value Threshold Converged? Maximum Force 0.012075 0.000450 NO RMS Force 0.003372 0.000300 NO Maximum Displacement 0.091540 0.001800 NO RMS Displacement 0.026636 0.001200 NO Predicted change in Energy=-7.480289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223610 1.616527 -0.301028 2 1 0 -1.076343 1.564621 -0.948428 3 1 0 0.074605 2.634623 -0.111017 4 6 0 0.017662 0.722329 0.709489 5 1 0 0.504712 1.100841 1.591796 6 6 0 -0.034132 -0.661634 0.577596 7 1 0 0.322410 -1.252812 1.401187 8 6 0 -0.179908 -1.276602 -0.640000 9 1 0 -0.758646 -0.855625 -1.428385 10 1 0 -0.037686 -2.339742 -0.712828 11 6 0 1.157286 0.794789 -2.014113 12 1 0 1.834729 1.561583 -1.704106 13 1 0 0.544479 1.000555 -2.872106 14 6 0 1.410084 -0.534864 -1.784595 15 1 0 1.030168 -1.279069 -2.454616 16 1 0 2.264653 -0.838319 -1.212724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071903 0.000000 3 H 1.077755 1.780686 0.000000 4 C 1.370746 2.157543 2.081667 0.000000 5 H 2.092646 3.027798 2.331748 1.076548 0.000000 6 C 2.449060 2.893296 3.369172 1.391198 2.103633 7 H 3.380648 3.926211 4.178555 2.114829 2.368386 8 C 2.913247 2.995208 3.955033 2.419893 3.331944 9 H 2.769248 2.487746 3.822512 2.768230 3.813833 10 H 3.981986 4.047020 5.011895 3.376734 4.176494 11 C 2.348784 2.591800 2.859889 2.953303 3.677241 12 H 2.491667 3.007557 2.605261 3.135525 3.583880 13 H 2.753148 2.577940 3.242618 3.630807 4.465205 14 C 3.081949 3.359960 3.824920 3.120869 3.859435 15 H 3.820258 3.846110 4.660745 3.878443 4.723719 16 H 3.612328 4.123861 4.251047 3.343575 3.837065 6 7 8 9 10 6 C 0.000000 7 H 1.074671 0.000000 8 C 1.371851 2.102221 0.000000 9 H 2.141614 3.054982 1.064758 0.000000 10 H 2.116897 2.404193 1.075080 1.798446 0.000000 11 C 3.202749 4.068656 2.822577 2.595716 3.598137 12 H 3.693440 4.455421 3.639558 3.555912 4.439472 13 H 3.872738 4.836115 3.269936 2.688470 4.019824 14 C 2.771601 3.442047 2.094839 2.221072 2.549962 15 H 3.272349 3.920309 2.181083 2.105305 2.301992 16 H 2.919055 3.282780 2.548723 3.031031 2.793731 11 12 13 14 15 11 C 0.000000 12 H 1.069115 0.000000 13 H 1.074255 1.828584 0.000000 14 C 1.372794 2.140536 2.071102 0.000000 15 H 2.123932 3.046291 2.367884 1.071030 0.000000 16 H 2.129678 2.487131 3.015626 1.072105 1.805688 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 -0.886886 1.348650 -0.359454 2 1 0 -0.695470 1.358884 -1.414077 3 1 0 -1.139865 2.328226 0.012013 4 6 0 -1.460949 0.291379 0.297491 5 1 0 -2.090810 0.522240 1.139472 6 6 0 -1.068526 -1.036720 0.164868 7 1 0 -1.494812 -1.750978 0.845334 8 6 0 0.056319 -1.402396 -0.530099 9 1 0 0.389703 -0.879630 -1.395709 10 1 0 0.414483 -2.413417 -0.456938 11 6 0 1.395756 1.007056 0.076030 12 1 0 1.263025 1.748308 0.834934 13 1 0 1.821115 1.331095 -0.855684 14 6 0 1.599108 -0.316137 0.379954 15 1 0 2.172328 -0.938009 -0.277161 16 1 0 1.551367 -0.657712 1.395068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4381352 3.5682635 2.2971556 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 226.6814249490 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= 6.59D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999962 0.002106 0.000062 0.008415 Ang= 0.99 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=4724039. 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) = -231.589003695 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.004612818 0.006426320 0.005837669 2 1 0.005406258 -0.011302571 -0.007935813 3 1 0.001390530 -0.000061480 -0.003709387 4 6 0.002249700 0.000714643 0.000251414 5 1 0.000257499 -0.000571255 -0.000000186 6 6 0.003460943 0.000652396 -0.000316625 7 1 0.000317818 0.000077846 -0.000054638 8 6 -0.004586254 -0.002588284 0.004292347 9 1 -0.009406169 0.000608281 0.003684738 10 1 -0.002273207 -0.000443420 0.001004854 11 6 0.001700949 -0.002999523 -0.002241336 12 1 0.000912231 -0.000764221 -0.000331591 13 1 -0.004450085 0.009525439 0.004266424 14 6 0.003247380 -0.001127392 0.000791932 15 1 0.008663779 0.002323906 -0.008916680 16 1 -0.002278554 -0.000470686 0.003376880 ------------------------------------------------------------------- Cartesian Forces: Max 0.011302571 RMS 0.004189045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013125873 RMS 0.003142396 Search for a saddle point. Step number 22 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.19080 0.00485 0.01323 0.01788 0.02401 Eigenvalues --- 0.02974 0.03124 0.03788 0.03913 0.04822 Eigenvalues --- 0.05420 0.05514 0.07451 0.10153 0.10428 Eigenvalues --- 0.10812 0.11697 0.11819 0.12345 0.13164 Eigenvalues --- 0.15263 0.16157 0.17173 0.18683 0.20381 Eigenvalues --- 0.22343 0.32977 0.35552 0.38803 0.38990 Eigenvalues --- 0.39362 0.39510 0.39802 0.39971 0.41169 Eigenvalues --- 0.43800 0.47846 0.57699 0.67822 0.69201 Eigenvalues --- 0.81154 1.46970 Eigenvectors required to have negative eigenvalues: A18 A4 A22 A14 D2 1 -0.38265 -0.33692 -0.33539 -0.31209 -0.23200 R6 R14 D24 R4 D21 1 -0.22863 0.22658 -0.22585 -0.18395 0.17397 RFO step: Lambda0=7.552922980D-06 Lambda=-2.33281129D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.827 Iteration 1 RMS(Cart)= 0.07169638 RMS(Int)= 0.00376317 Iteration 2 RMS(Cart)= 0.00393388 RMS(Int)= 0.00054078 Iteration 3 RMS(Cart)= 0.00001305 RMS(Int)= 0.00054074 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00054074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02560 0.00048 0.00000 0.00641 0.00639 2.03199 R2 2.03666 -0.00033 0.00000 0.00041 0.00041 2.03707 R3 2.59034 0.00107 0.00000 -0.00467 -0.00457 2.58576 R4 4.87160 -0.00694 0.00000 -0.20982 -0.21014 4.66146 R5 2.03438 -0.00008 0.00000 -0.00031 -0.00031 2.03407 R6 2.62898 0.00046 0.00000 0.02065 0.02099 2.64997 R7 2.03083 0.00002 0.00000 0.00041 0.00041 2.03124 R8 2.59242 0.00020 0.00000 -0.01297 -0.01267 2.57975 R9 2.01210 0.00295 0.00000 0.00869 0.00859 2.02069 R10 2.03161 0.00007 0.00000 -0.00076 -0.00076 2.03084 R11 3.97845 0.01313 0.00000 -0.18537 -0.18504 3.79341 R12 2.02033 -0.00007 0.00000 0.00105 0.00105 2.02138 R13 2.03005 0.00196 0.00000 -0.00112 -0.00117 2.02888 R14 2.59420 0.00073 0.00000 -0.00904 -0.00937 2.58484 R15 2.02395 0.00070 0.00000 0.00029 0.00004 2.02399 R16 2.02599 0.00012 0.00000 -0.00134 -0.00134 2.02465 A1 1.95234 0.00031 0.00000 0.00783 0.00723 1.95956 A2 2.15758 0.00005 0.00000 -0.00395 -0.00316 2.15442 A3 2.02368 0.00147 0.00000 0.00936 0.00914 2.03282 A4 1.53190 -0.00088 0.00000 0.02933 0.02826 1.56016 A5 2.04256 0.00090 0.00000 0.00831 0.00802 2.05058 A6 2.18036 -0.00135 0.00000 -0.01178 -0.01123 2.16913 A7 2.03120 0.00079 0.00000 0.00406 0.00375 2.03495 A8 2.05131 0.00067 0.00000 0.00445 0.00387 2.05518 A9 2.13418 -0.00090 0.00000 -0.00981 -0.00925 2.12493 A10 2.05878 0.00065 0.00000 0.01409 0.01363 2.07242 A11 2.13850 0.00007 0.00000 -0.02883 -0.02886 2.10964 A12 2.08216 0.00042 0.00000 0.01694 0.01670 2.09885 A13 1.99624 0.00004 0.00000 0.02491 0.02462 2.02087 A14 1.38938 0.00287 0.00000 0.05845 0.05983 1.44920 A15 2.04393 -0.00044 0.00000 -0.00339 -0.00334 2.04059 A16 2.12883 -0.00058 0.00000 -0.00018 0.00023 2.12906 A17 2.00877 0.00164 0.00000 0.00666 0.00650 2.01527 A18 1.37411 0.00131 0.00000 0.04943 0.04743 1.42154 A19 2.09798 -0.00168 0.00000 -0.01191 -0.01235 2.08563 A20 2.10612 0.00050 0.00000 0.01857 0.01900 2.12512 A21 2.00398 0.00176 0.00000 -0.00302 -0.00290 2.00108 A22 1.42700 0.00016 0.00000 0.02467 0.02449 1.45149 D1 1.76477 -0.00847 0.00000 -0.05240 -0.05184 1.71293 D2 -1.96324 -0.00474 0.00000 -0.02540 -0.02449 -1.98773 D3 -2.56123 -0.00377 0.00000 -0.03489 -0.03497 -2.59620 D4 0.84720 -0.00547 0.00000 -0.03843 -0.03821 0.80898 D5 -0.02757 -0.00028 0.00000 -0.00759 -0.00737 -0.03494 D6 -2.90233 -0.00197 0.00000 -0.01113 -0.01062 -2.91294 D7 0.30578 0.00811 0.00000 0.09835 0.09888 0.40466 D8 2.98005 0.00088 0.00000 -0.00804 -0.00836 2.97168 D9 0.14081 -0.00084 0.00000 -0.04361 -0.04379 0.09702 D10 0.10373 -0.00082 0.00000 -0.01216 -0.01219 0.09154 D11 -2.73550 -0.00254 0.00000 -0.04774 -0.04762 -2.78313 D12 -0.59573 0.00292 0.00000 0.06232 0.06192 -0.53381 D13 2.95065 0.00136 0.00000 0.01832 0.01824 2.96889 D14 2.84945 0.00119 0.00000 0.02821 0.02781 2.87726 D15 0.11265 -0.00037 0.00000 -0.01579 -0.01588 0.09677 D16 2.26338 -0.00538 0.00000 0.01330 0.01346 2.27683 D17 -1.26484 -0.00380 0.00000 0.05438 0.05429 -1.21054 D18 -1.13928 0.00382 0.00000 0.02435 0.02396 -1.11532 D19 -1.70191 -0.00331 0.00000 -0.05225 -0.05295 -1.75486 D20 1.89845 -0.00447 0.00000 -0.05873 -0.06025 1.83820 D21 -2.62686 -0.00181 0.00000 -0.06085 -0.06134 -2.68820 D22 0.08714 0.00018 0.00000 -0.05174 -0.05182 0.03532 D23 0.03145 -0.00050 0.00000 -0.05481 -0.05455 -0.02310 D24 2.74545 0.00149 0.00000 -0.04571 -0.04502 2.70043 D25 -1.33756 -0.00386 0.00000 -0.00418 -0.00302 -1.34058 D26 2.20789 -0.00550 0.00000 -0.01802 -0.01727 2.19062 Item Value Threshold Converged? Maximum Force 0.013126 0.000450 NO RMS Force 0.003142 0.000300 NO Maximum Displacement 0.216238 0.001800 NO RMS Displacement 0.071071 0.001200 NO Predicted change in Energy=-1.255220D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238835 1.602385 -0.317300 2 1 0 -1.054246 1.487961 -1.008856 3 1 0 0.008794 2.637316 -0.145187 4 6 0 0.000352 0.737986 0.716102 5 1 0 0.445930 1.141976 1.608768 6 6 0 -0.007093 -0.659070 0.595114 7 1 0 0.349061 -1.235638 1.429445 8 6 0 -0.149702 -1.274556 -0.615036 9 1 0 -0.716788 -0.819079 -1.398848 10 1 0 0.005514 -2.334130 -0.705260 11 6 0 1.187294 0.796030 -1.981785 12 1 0 1.899663 1.519068 -1.644243 13 1 0 0.571865 1.073124 -2.816748 14 6 0 1.384733 -0.547400 -1.816878 15 1 0 0.915739 -1.235916 -2.490037 16 1 0 2.248183 -0.932857 -1.313127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075285 0.000000 3 H 1.077973 1.788014 0.000000 4 C 1.368326 2.156414 2.085508 0.000000 5 H 2.095380 3.036806 2.345952 1.076383 0.000000 6 C 2.449568 2.877323 3.378529 1.402305 2.115773 7 H 3.383950 3.915683 4.194642 2.127357 2.386334 8 C 2.893680 2.933393 3.943174 2.417597 3.337621 9 H 2.694750 2.363981 3.747640 2.722454 3.774044 10 H 3.963126 3.977894 5.002896 3.384996 4.199048 11 C 2.335501 2.539658 2.855222 2.948016 3.682577 12 H 2.518113 3.021633 2.659518 3.128690 3.582963 13 H 2.680409 2.466739 3.146583 3.594437 4.427843 14 C 3.083227 3.277837 3.850997 3.159861 3.933243 15 H 3.756299 3.673451 4.617661 3.874733 4.761859 16 H 3.688413 4.105969 4.373224 3.458647 4.011299 6 7 8 9 10 6 C 0.000000 7 H 1.074888 0.000000 8 C 1.365146 2.104799 0.000000 9 H 2.122534 3.051032 1.069302 0.000000 10 H 2.120603 2.425216 1.074676 1.816084 0.000000 11 C 3.191282 4.057930 2.818313 2.563966 3.581063 12 H 3.659880 4.409119 3.614347 3.517524 4.395068 13 H 3.869947 4.838406 3.298453 2.692861 4.048272 14 C 2.786997 3.476334 2.080305 2.159850 2.516017 15 H 3.271471 3.960235 2.156916 2.007385 2.284735 16 H 2.966920 3.349633 2.520703 2.968392 2.713417 11 12 13 14 15 11 C 0.000000 12 H 1.069668 0.000000 13 H 1.073637 1.826659 0.000000 14 C 1.367838 2.136644 2.070409 0.000000 15 H 2.112076 3.045227 2.357255 1.071051 0.000000 16 H 2.135800 2.498608 3.015772 1.071396 1.803433 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 -0.894840 1.329233 -0.369123 2 1 0 -0.634989 1.306405 -1.412288 3 1 0 -1.173010 2.316939 -0.038844 4 6 0 -1.480429 0.279826 0.285206 5 1 0 -2.146433 0.510821 1.098643 6 6 0 -1.055141 -1.052367 0.181028 7 1 0 -1.483232 -1.768873 0.858333 8 6 0 0.069596 -1.395226 -0.512541 9 1 0 0.387896 -0.824144 -1.358683 10 1 0 0.462678 -2.393316 -0.447492 11 6 0 1.367529 1.024094 0.123968 12 1 0 1.226368 1.708585 0.933744 13 1 0 1.749812 1.429225 -0.793870 14 6 0 1.624863 -0.302893 0.333404 15 1 0 2.156736 -0.860737 -0.410284 16 1 0 1.664705 -0.720904 1.319086 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4836338 3.5651467 2.2940339 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 227.0055192845 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= 6.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.003367 -0.000265 -0.006809 Ang= -0.87 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=4724039. 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) = -231.589578380 A.U. after 12 cycles NFock= 12 Conv=0.83D-08 -V/T= 2.0016 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 -0.007458311 0.006235126 0.003283580 2 1 0.007151482 -0.009342429 -0.003979352 3 1 0.001292040 -0.000559059 -0.003602840 4 6 0.003931217 -0.007783593 -0.000391967 5 1 0.000608762 -0.000595946 -0.000451011 6 6 0.002210814 0.008493643 0.005149618 7 1 0.000505591 0.000420358 -0.000393844 8 6 -0.007936148 0.000026914 -0.000073232 9 1 -0.011285188 -0.005405334 0.007664652 10 1 -0.003847144 -0.000132016 0.000868695 11 6 0.002583589 0.002138852 -0.004069543 12 1 0.000579853 -0.000778485 -0.000243859 13 1 -0.003377293 0.008720490 0.004017813 14 6 0.005446472 -0.004490990 -0.001399016 15 1 0.010971811 0.002046677 -0.010478177 16 1 -0.001377548 0.001005791 0.004098484 ------------------------------------------------------------------- Cartesian Forces: Max 0.011285188 RMS 0.004974755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018796695 RMS 0.004032376 Search for a saddle point. Step number 23 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.19205 -0.00648 0.01135 0.01777 0.02494 Eigenvalues --- 0.03028 0.03198 0.03798 0.04171 0.04743 Eigenvalues --- 0.04956 0.05592 0.07520 0.10347 0.10733 Eigenvalues --- 0.11165 0.11722 0.11952 0.12552 0.13190 Eigenvalues --- 0.15324 0.16261 0.17246 0.18563 0.20503 Eigenvalues --- 0.22339 0.33421 0.35631 0.38308 0.38987 Eigenvalues --- 0.39159 0.39413 0.39711 0.39940 0.40017 Eigenvalues --- 0.41399 0.47170 0.54815 0.67860 0.69182 Eigenvalues --- 0.79797 1.37031 Eigenvectors required to have negative eigenvalues: A18 A4 A22 A14 R6 1 -0.37932 -0.35152 -0.32410 -0.28830 -0.23527 D2 R14 R4 D24 D21 1 -0.23525 0.23207 -0.22022 -0.19708 0.16905 RFO step: Lambda0=2.244221883D-07 Lambda=-1.67231105D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.777 Iteration 1 RMS(Cart)= 0.12682918 RMS(Int)= 0.02619892 Iteration 2 RMS(Cart)= 0.03655199 RMS(Int)= 0.00392744 Iteration 3 RMS(Cart)= 0.00114474 RMS(Int)= 0.00375764 Iteration 4 RMS(Cart)= 0.00000352 RMS(Int)= 0.00375764 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00375764 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03199 -0.00281 0.00000 -0.04379 -0.04323 1.98877 R2 2.03707 -0.00082 0.00000 -0.00664 -0.00664 2.03043 R3 2.58576 0.00249 0.00000 -0.01618 -0.01656 2.56920 R4 4.66146 -0.00416 0.00000 0.12924 0.12940 4.79086 R5 2.03407 -0.00035 0.00000 -0.00161 -0.00161 2.03246 R6 2.64997 -0.00670 0.00000 -0.04805 -0.04914 2.60083 R7 2.03124 -0.00036 0.00000 -0.00454 -0.00454 2.02670 R8 2.57975 0.00383 0.00000 0.01154 0.01073 2.59048 R9 2.02069 -0.00152 0.00000 -0.03439 -0.03423 1.98645 R10 2.03084 -0.00050 0.00000 -0.00740 -0.00740 2.02344 R11 3.79341 0.01880 0.00000 0.22119 0.22093 4.01434 R12 2.02138 -0.00022 0.00000 0.00195 0.00195 2.02333 R13 2.02888 0.00071 0.00000 0.00718 0.00730 2.03618 R14 2.58484 0.00462 0.00000 0.01536 0.01641 2.60124 R15 2.02399 0.00299 0.00000 0.02995 0.03083 2.05483 R16 2.02465 0.00045 0.00000 0.00817 0.00817 2.03282 A1 1.95956 0.00050 0.00000 0.03345 0.03249 1.99206 A2 2.15442 -0.00033 0.00000 -0.02234 -0.02260 2.13182 A3 2.03282 0.00122 0.00000 0.02170 0.02233 2.05515 A4 1.56016 0.00028 0.00000 0.00453 0.00127 1.56143 A5 2.05058 -0.00038 0.00000 -0.00386 -0.00163 2.04895 A6 2.16913 0.00112 0.00000 0.00513 -0.00124 2.16789 A7 2.03495 -0.00029 0.00000 0.01053 0.01302 2.04797 A8 2.05518 0.00008 0.00000 0.00626 0.00852 2.06370 A9 2.12493 -0.00052 0.00000 -0.00622 -0.01297 2.11196 A10 2.07242 0.00047 0.00000 0.01247 0.01549 2.08790 A11 2.10964 0.00416 0.00000 0.00260 -0.00270 2.10693 A12 2.09885 -0.00024 0.00000 0.01349 0.01633 2.11518 A13 2.02087 -0.00320 0.00000 -0.01327 -0.01142 2.00945 A14 1.44920 0.00620 0.00000 0.00809 0.01646 1.46566 A15 2.04059 -0.00118 0.00000 0.00766 0.00562 2.04621 A16 2.12906 -0.00095 0.00000 -0.00860 -0.01125 2.11781 A17 2.01527 0.00321 0.00000 0.04494 0.04520 2.06047 A18 1.42154 0.00175 0.00000 -0.01832 -0.02567 1.39587 A19 2.08563 0.00050 0.00000 0.01041 0.00250 2.08813 A20 2.12512 -0.00199 0.00000 -0.05256 -0.06393 2.06119 A21 2.00108 0.00234 0.00000 -0.05886 -0.07357 1.92751 A22 1.45149 0.00513 0.00000 -0.00252 0.00143 1.45292 D1 1.71293 -0.00921 0.00000 -0.10713 -0.10410 1.60883 D2 -1.98773 -0.00620 0.00000 -0.03698 -0.03108 -2.01881 D3 -2.59620 -0.00358 0.00000 -0.09706 -0.09892 -2.69511 D4 0.80898 -0.00552 0.00000 -0.15196 -0.15175 0.65723 D5 -0.03494 -0.00069 0.00000 -0.02165 -0.02119 -0.05612 D6 -2.91294 -0.00264 0.00000 -0.07656 -0.07402 -2.98696 D7 0.40466 0.00395 0.00000 0.25761 0.25767 0.66232 D8 2.97168 0.00055 0.00000 -0.05658 -0.05914 2.91254 D9 0.09702 0.00033 0.00000 -0.11191 -0.11371 -0.01668 D10 0.09154 -0.00136 0.00000 -0.10907 -0.10994 -0.01841 D11 -2.78313 -0.00158 0.00000 -0.16440 -0.16451 -2.94763 D12 -0.53381 0.00121 0.00000 0.07815 0.07529 -0.45852 D13 2.96889 -0.00046 0.00000 0.07173 0.07031 3.03920 D14 2.87726 0.00105 0.00000 0.02325 0.02108 2.89835 D15 0.09677 -0.00062 0.00000 0.01683 0.01611 0.11288 D16 2.27683 -0.00986 0.00000 -0.07979 -0.08157 2.19526 D17 -1.21054 -0.00776 0.00000 -0.06851 -0.07149 -1.28204 D18 -1.11532 0.00158 0.00000 0.10472 0.10592 -1.00940 D19 -1.75486 -0.00339 0.00000 -0.12826 -0.12642 -1.88128 D20 1.83820 -0.00546 0.00000 -0.22030 -0.22186 1.61634 D21 -2.68820 -0.00269 0.00000 -0.08346 -0.08537 -2.77357 D22 0.03532 0.00025 0.00000 -0.37888 -0.37595 -0.34063 D23 -0.02310 -0.00049 0.00000 0.01929 0.01979 -0.00331 D24 2.70043 0.00246 0.00000 -0.27613 -0.27079 2.42963 D25 -1.34058 -0.00273 0.00000 -0.19475 -0.18872 -1.52930 D26 2.19062 -0.00450 0.00000 0.08055 0.08112 2.27173 Item Value Threshold Converged? Maximum Force 0.018797 0.000450 NO RMS Force 0.004032 0.000300 NO Maximum Displacement 0.435164 0.001800 NO RMS Displacement 0.153003 0.001200 NO Predicted change in Energy=-1.256618D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.314470 1.558229 -0.330715 2 1 0 -1.033213 1.298681 -1.054326 3 1 0 -0.195432 2.616711 -0.189617 4 6 0 -0.012603 0.742381 0.714121 5 1 0 0.378609 1.202292 1.604179 6 6 0 0.052613 -0.629840 0.630699 7 1 0 0.502265 -1.166839 1.442899 8 6 0 -0.210522 -1.278962 -0.547673 9 1 0 -0.838452 -0.845648 -1.270815 10 1 0 -0.070994 -2.336447 -0.641408 11 6 0 1.324907 0.826670 -1.978427 12 1 0 2.069939 1.438910 -1.513147 13 1 0 0.791202 1.248630 -2.813962 14 6 0 1.337039 -0.543119 -1.843017 15 1 0 0.813174 -1.159967 -2.569262 16 1 0 2.256400 -1.014480 -1.543406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.052411 0.000000 3 H 1.074459 1.785161 0.000000 4 C 1.359564 2.116251 2.088846 0.000000 5 H 2.085873 3.011674 2.355379 1.075531 0.000000 6 C 2.417998 2.781640 3.357758 1.376301 2.100153 7 H 3.352426 3.830484 4.179370 2.107445 2.377831 8 C 2.847373 2.752773 3.912122 2.391051 3.336789 9 H 2.633813 2.164012 3.683802 2.672795 3.733750 10 H 3.914628 3.782925 4.975276 3.364529 4.215149 11 C 2.436738 2.576333 2.952206 3.007632 3.724465 12 H 2.664168 3.140022 2.875910 3.127756 3.554477 13 H 2.735851 2.535215 3.119661 3.653732 4.437607 14 C 3.070864 3.103604 3.881588 3.164332 3.980980 15 H 3.697468 3.427701 4.576385 3.883483 4.815260 16 H 3.833905 4.051107 4.585823 3.651214 4.283394 6 7 8 9 10 6 C 0.000000 7 H 1.072484 0.000000 8 C 1.370824 2.117312 0.000000 9 H 2.111001 3.043834 1.051186 0.000000 10 H 2.132145 2.457833 1.070761 1.790984 0.000000 11 C 3.247721 4.044290 2.972925 2.824444 3.706949 12 H 3.597973 4.240959 3.676883 3.706301 4.426832 13 H 3.992475 4.902942 3.539525 3.069703 4.279737 14 C 2.788645 3.447189 2.148098 2.269736 2.577294 15 H 3.331553 4.024195 2.269127 2.124296 2.425382 16 H 3.119513 3.466730 2.673413 3.111417 2.824528 11 12 13 14 15 11 C 0.000000 12 H 1.070698 0.000000 13 H 1.077502 1.833984 0.000000 14 C 1.376519 2.138783 2.109748 0.000000 15 H 2.134873 3.073922 2.421095 1.087368 0.000000 16 H 2.108733 2.460651 2.980401 1.075719 1.776640 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 -0.761471 1.371058 -0.442985 2 1 0 -0.442718 1.170043 -1.425613 3 1 0 -0.954504 2.409808 -0.247539 4 6 0 -1.429756 0.451675 0.303034 5 1 0 -2.073591 0.819855 1.081936 6 6 0 -1.161530 -0.898172 0.289995 7 1 0 -1.590202 -1.508228 1.060900 8 6 0 -0.182877 -1.415891 -0.518316 9 1 0 0.095694 -0.925824 -1.405572 10 1 0 0.092021 -2.449338 -0.464021 11 6 0 1.542561 0.898021 0.193695 12 1 0 1.419041 1.480026 1.083868 13 1 0 1.965286 1.393414 -0.664735 14 6 0 1.594614 -0.476780 0.238600 15 1 0 2.051373 -1.024737 -0.582061 16 1 0 1.828356 -0.944489 1.178698 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4680631 3.4261427 2.2658047 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 225.7767405112 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= 5.62D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998188 0.008191 -0.012062 0.058377 Ang= 6.90 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=4723953. 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) = -231.590569745 A.U. after 15 cycles NFock= 15 Conv=0.44D-08 -V/T= 2.0014 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 0.000200667 0.009798925 0.014956557 2 1 -0.003102171 -0.007791625 -0.016324943 3 1 0.001370425 0.000942955 -0.003146429 4 6 0.006023846 0.024151231 0.005100234 5 1 0.003052016 -0.000156983 -0.000744064 6 6 -0.005519801 -0.025372528 -0.009511263 7 1 -0.000591923 -0.002045418 0.000300225 8 6 0.011685585 -0.002298730 0.020699451 9 1 -0.012980077 0.004563549 -0.006440962 10 1 -0.000083676 -0.002425546 0.001646611 11 6 -0.009440895 -0.013718856 0.000770688 12 1 0.000698418 -0.000864833 -0.001480272 13 1 -0.004411162 0.005179703 0.009235550 14 6 0.014585935 0.001838982 -0.034161926 15 1 0.006487504 0.010558845 -0.000729098 16 1 -0.007974692 -0.002359672 0.019829639 ------------------------------------------------------------------- Cartesian Forces: Max 0.034161926 RMS 0.010524134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024964721 RMS 0.006459906 Search for a saddle point. Step number 24 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.19653 0.00880 0.01325 0.01842 0.02499 Eigenvalues --- 0.03111 0.03225 0.03812 0.04640 0.04790 Eigenvalues --- 0.05066 0.05534 0.07838 0.10240 0.10702 Eigenvalues --- 0.11464 0.11540 0.12040 0.12632 0.13076 Eigenvalues --- 0.15504 0.16454 0.17560 0.18695 0.20717 Eigenvalues --- 0.22404 0.34234 0.36590 0.38478 0.39046 Eigenvalues --- 0.39186 0.39498 0.39716 0.39942 0.40285 Eigenvalues --- 0.41640 0.47212 0.54920 0.68075 0.69321 Eigenvalues --- 0.80160 1.38828 Eigenvectors required to have negative eigenvalues: A4 A18 A22 A14 R14 1 -0.38928 -0.37382 -0.33716 -0.26083 0.23714 R6 R4 D2 D24 R3 1 -0.23519 -0.23074 -0.21225 -0.18392 0.16580 RFO step: Lambda0=1.812369141D-04 Lambda=-1.14864341D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.993 Iteration 1 RMS(Cart)= 0.08428995 RMS(Int)= 0.00557900 Iteration 2 RMS(Cart)= 0.00684649 RMS(Int)= 0.00066021 Iteration 3 RMS(Cart)= 0.00004515 RMS(Int)= 0.00065920 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00065920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.98877 0.01713 0.00000 0.05028 0.05049 2.03926 R2 2.03043 0.00067 0.00000 0.00192 0.00192 2.03235 R3 2.56920 0.00328 0.00000 0.01183 0.01179 2.58099 R4 4.79086 -0.00553 0.00000 0.14064 0.14026 4.93113 R5 2.03246 0.00043 0.00000 0.00004 0.00004 2.03250 R6 2.60083 0.02496 0.00000 0.05438 0.05431 2.65514 R7 2.02670 0.00100 0.00000 0.00205 0.00205 2.02875 R8 2.59048 -0.00738 0.00000 -0.00867 -0.00869 2.58179 R9 1.98645 0.01870 0.00000 0.03299 0.03286 2.01931 R10 2.02344 0.00224 0.00000 0.00392 0.00392 2.02737 R11 4.01434 0.00919 0.00000 0.15056 0.15092 4.16526 R12 2.02333 -0.00065 0.00000 -0.00365 -0.00365 2.01968 R13 2.03618 -0.00238 0.00000 -0.03149 -0.03150 2.00468 R14 2.60124 -0.00790 0.00000 -0.00222 -0.00210 2.59914 R15 2.05483 -0.01111 0.00000 -0.02128 -0.02113 2.03369 R16 2.03282 -0.00026 0.00000 -0.00376 -0.00376 2.02905 A1 1.99206 -0.00140 0.00000 -0.00393 -0.00536 1.98670 A2 2.13182 0.00118 0.00000 0.01757 0.01744 2.14926 A3 2.05515 0.00211 0.00000 0.01549 0.01483 2.06998 A4 1.56143 -0.00216 0.00000 -0.00449 -0.00380 1.55762 A5 2.04895 0.00234 0.00000 0.01106 0.01113 2.06008 A6 2.16789 -0.00363 0.00000 -0.01076 -0.01091 2.15698 A7 2.04797 0.00145 0.00000 0.00321 0.00305 2.05102 A8 2.06370 0.00147 0.00000 0.01287 0.01279 2.07649 A9 2.11196 0.00092 0.00000 -0.02517 -0.02540 2.08656 A10 2.08790 -0.00259 0.00000 0.00774 0.00763 2.09553 A11 2.10693 0.00037 0.00000 -0.03533 -0.03501 2.07193 A12 2.11518 -0.00137 0.00000 0.00553 0.00549 2.12068 A13 2.00945 0.00127 0.00000 0.02687 0.02660 2.03605 A14 1.46566 0.00611 0.00000 0.01415 0.01481 1.48047 A15 2.04621 -0.00007 0.00000 0.00227 0.00210 2.04830 A16 2.11781 -0.00360 0.00000 -0.01959 -0.01938 2.09842 A17 2.06047 0.00363 0.00000 0.00356 0.00293 2.06341 A18 1.39587 -0.00134 0.00000 -0.10786 -0.10987 1.28600 A19 2.08813 -0.00117 0.00000 -0.02203 -0.02319 2.06494 A20 2.06119 0.00457 0.00000 0.02440 0.02384 2.08503 A21 1.92751 0.00522 0.00000 0.04866 0.04789 1.97539 A22 1.45292 -0.00613 0.00000 -0.13881 -0.13843 1.31449 D1 1.60883 -0.00424 0.00000 -0.02832 -0.02679 1.58205 D2 -2.01881 0.00041 0.00000 0.03878 0.04004 -1.97878 D3 -2.69511 -0.00285 0.00000 -0.05440 -0.05394 -2.74906 D4 0.65723 -0.00399 0.00000 -0.07483 -0.07396 0.58327 D5 -0.05612 0.00103 0.00000 0.00997 0.01068 -0.04544 D6 -2.98696 -0.00011 0.00000 -0.01047 -0.00933 -2.99630 D7 0.66232 0.01011 0.00000 0.08528 0.08695 0.74927 D8 2.91254 0.00264 0.00000 0.01542 0.01524 2.92778 D9 -0.01668 0.00398 0.00000 0.03872 0.03913 0.02244 D10 -0.01841 0.00140 0.00000 -0.00588 -0.00558 -0.02399 D11 -2.94763 0.00274 0.00000 0.01743 0.01830 -2.92933 D12 -0.45852 0.00079 0.00000 -0.01226 -0.01264 -0.47115 D13 3.03920 -0.00038 0.00000 -0.00780 -0.00834 3.03086 D14 2.89835 0.00166 0.00000 0.01082 0.01095 2.90930 D15 0.11288 0.00049 0.00000 0.01529 0.01525 0.12813 D16 2.19526 -0.00269 0.00000 0.05294 0.05238 2.24764 D17 -1.28204 -0.00209 0.00000 0.04552 0.04495 -1.23709 D18 -1.00940 0.00395 0.00000 0.03760 0.03666 -0.97274 D19 -1.88128 0.00650 0.00000 0.02487 0.02406 -1.85723 D20 1.61634 0.00738 0.00000 0.06908 0.06784 1.68418 D21 -2.77357 -0.00311 0.00000 -0.02851 -0.02909 -2.80267 D22 -0.34063 0.01181 0.00000 0.06670 0.06650 -0.27413 D23 -0.00331 -0.00319 0.00000 -0.06970 -0.06942 -0.07273 D24 2.42963 0.01173 0.00000 0.02550 0.02618 2.45581 D25 -1.52930 -0.00105 0.00000 -0.04576 -0.04467 -1.57397 D26 2.27173 -0.01493 0.00000 -0.12791 -0.12778 2.14396 Item Value Threshold Converged? Maximum Force 0.024965 0.000450 NO RMS Force 0.006460 0.000300 NO Maximum Displacement 0.266271 0.001800 NO RMS Displacement 0.086172 0.001200 NO Predicted change in Energy=-6.503072D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.337079 1.563527 -0.330053 2 1 0 -1.042200 1.262072 -1.089295 3 1 0 -0.244745 2.629516 -0.221475 4 6 0 0.013737 0.766341 0.722009 5 1 0 0.409533 1.238157 1.603794 6 6 0 0.096677 -0.633982 0.642316 7 1 0 0.565959 -1.173559 1.443055 8 6 0 -0.157695 -1.257487 -0.546426 9 1 0 -0.809490 -0.781395 -1.246675 10 1 0 -0.006677 -2.312456 -0.669756 11 6 0 1.282489 0.802121 -1.962950 12 1 0 1.973089 1.369696 -1.377122 13 1 0 0.894554 1.259360 -2.838052 14 6 0 1.277599 -0.571335 -1.889890 15 1 0 0.819218 -1.123495 -2.691874 16 1 0 2.115496 -1.079880 -1.451482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079130 0.000000 3 H 1.075476 1.805256 0.000000 4 C 1.365801 2.154432 2.104376 0.000000 5 H 2.098346 3.059547 2.386539 1.075551 0.000000 6 C 2.441862 2.809010 3.393099 1.405039 2.127727 7 H 3.383936 3.864100 4.229809 2.141977 2.422122 8 C 2.834981 2.724928 3.901534 2.394618 3.342668 9 H 2.561646 2.062687 3.606146 2.636078 3.699970 10 H 3.904844 3.745073 4.967970 3.378819 4.236639 11 C 2.422621 2.525670 2.950348 2.969852 3.697816 12 H 2.543777 3.030907 2.800260 2.934186 3.368660 13 H 2.810604 2.609439 3.165723 3.700397 4.468298 14 C 3.098050 3.063299 3.917472 3.195112 4.029097 15 H 3.759696 3.424043 4.617357 3.984329 4.919146 16 H 3.776285 3.948033 4.565444 3.542596 4.197417 6 7 8 9 10 6 C 0.000000 7 H 1.073570 0.000000 8 C 1.366224 2.118667 0.000000 9 H 2.100275 3.046358 1.068574 0.000000 10 H 2.132953 2.467584 1.072836 1.822496 0.000000 11 C 3.202492 4.002199 2.884901 2.719734 3.610387 12 H 3.407899 4.049884 3.483158 3.519511 4.240057 13 H 4.041572 4.935073 3.562765 3.098536 4.274528 14 C 2.794739 3.460871 2.082251 2.194035 2.483867 15 H 3.446521 4.142980 2.361199 2.204160 2.486904 16 H 2.942523 3.284537 2.453174 2.947301 2.575647 11 12 13 14 15 11 C 0.000000 12 H 1.068767 0.000000 13 H 1.060832 1.819266 0.000000 14 C 1.375406 2.124674 2.096945 0.000000 15 H 2.110438 3.045652 2.388523 1.076184 0.000000 16 H 2.120714 2.454839 2.980825 1.073728 1.794662 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 -0.888503 1.308914 -0.451033 2 1 0 -0.472839 1.137861 -1.432096 3 1 0 -1.173055 2.330452 -0.271762 4 6 0 -1.477702 0.326039 0.292076 5 1 0 -2.173368 0.619693 1.057991 6 6 0 -1.068672 -1.017917 0.267357 7 1 0 -1.442468 -1.689159 1.017199 8 6 0 -0.010442 -1.385913 -0.514498 9 1 0 0.209082 -0.808306 -1.386295 10 1 0 0.391879 -2.379918 -0.481799 11 6 0 1.412750 1.006412 0.243102 12 1 0 1.084146 1.473283 1.146603 13 1 0 1.905006 1.617820 -0.470501 14 6 0 1.644181 -0.348941 0.208467 15 1 0 2.260127 -0.741529 -0.581885 16 1 0 1.741818 -0.891757 1.129721 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5219461 3.4638153 2.2868611 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 226.4020947157 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= 5.84D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998734 -0.011189 0.010632 -0.047879 Ang= -5.77 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=4724093. 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) = -231.594689094 A.U. after 13 cycles NFock= 13 Conv=0.68D-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 -0.007811283 -0.000840472 0.000468414 2 1 0.007565374 -0.002101849 0.002638043 3 1 0.001696486 -0.000448959 -0.002093994 4 6 0.001326092 0.000825326 -0.000913120 5 1 0.001912946 0.000032806 -0.001120189 6 6 -0.000628062 0.004084381 -0.004632376 7 1 -0.001133342 0.000201616 0.000525717 8 6 -0.003178235 -0.000316305 0.002045970 9 1 -0.008400034 -0.007545751 0.003383149 10 1 -0.003343024 -0.000760468 0.001492898 11 6 0.007432729 -0.012473482 0.010574729 12 1 0.002989747 0.000703632 -0.003629097 13 1 -0.012309827 0.010531104 -0.001052227 14 6 0.017499232 0.007214079 -0.014145996 15 1 0.001673670 0.001242000 -0.001363671 16 1 -0.005292470 -0.000347658 0.007821750 ------------------------------------------------------------------- Cartesian Forces: Max 0.017499232 RMS 0.005802933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016729277 RMS 0.004624412 Search for a saddle point. Step number 25 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.19267 0.00276 0.01569 0.01892 0.02523 Eigenvalues --- 0.03085 0.03225 0.03794 0.04313 0.04785 Eigenvalues --- 0.05072 0.06032 0.09278 0.10196 0.10926 Eigenvalues --- 0.11294 0.11531 0.12000 0.12423 0.13078 Eigenvalues --- 0.15455 0.16737 0.17591 0.18632 0.20764 Eigenvalues --- 0.22615 0.33923 0.38017 0.38840 0.39081 Eigenvalues --- 0.39128 0.39629 0.39736 0.39935 0.40588 Eigenvalues --- 0.41657 0.46723 0.55029 0.68068 0.69236 Eigenvalues --- 0.80073 1.39626 Eigenvectors required to have negative eigenvalues: A4 A18 A22 R4 A14 1 -0.39537 -0.33553 -0.29087 -0.28791 -0.25373 R6 R14 D2 D24 D21 1 -0.24220 0.23570 -0.22487 -0.18533 0.17088 RFO step: Lambda0=8.355529726D-04 Lambda=-5.21700705D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.801 Iteration 1 RMS(Cart)= 0.05666991 RMS(Int)= 0.00209902 Iteration 2 RMS(Cart)= 0.00278439 RMS(Int)= 0.00045848 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00045846 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03926 -0.00836 0.00000 -0.02217 -0.02242 2.01684 R2 2.03235 -0.00051 0.00000 -0.00141 -0.00141 2.03095 R3 2.58099 -0.00379 0.00000 -0.00254 -0.00295 2.57804 R4 4.93113 -0.00188 0.00000 0.18234 0.18182 5.11295 R5 2.03250 -0.00020 0.00000 -0.00058 -0.00058 2.03192 R6 2.65514 -0.00066 0.00000 -0.01274 -0.01272 2.64242 R7 2.02875 -0.00020 0.00000 0.00053 0.00053 2.02929 R8 2.58179 -0.00006 0.00000 0.01037 0.01083 2.59262 R9 2.01931 -0.00298 0.00000 -0.01194 -0.01168 2.00763 R10 2.02737 0.00011 0.00000 0.00010 0.00010 2.02747 R11 4.16526 0.01113 0.00000 0.17796 0.17844 4.34370 R12 2.01968 0.00032 0.00000 0.00105 0.00105 2.02073 R13 2.00468 0.01098 0.00000 0.03714 0.03759 2.04227 R14 2.59914 -0.00347 0.00000 0.00931 0.00938 2.60852 R15 2.03369 0.00417 0.00000 0.01108 0.01073 2.04442 R16 2.02905 -0.00077 0.00000 0.00033 0.00033 2.02938 A1 1.98670 0.00108 0.00000 0.00749 0.00747 1.99417 A2 2.14926 -0.00193 0.00000 -0.02222 -0.02270 2.12656 A3 2.06998 0.00117 0.00000 0.00534 0.00558 2.07556 A4 1.55762 0.00069 0.00000 -0.05997 -0.06106 1.49656 A5 2.06008 -0.00076 0.00000 0.00564 0.00581 2.06589 A6 2.15698 0.00133 0.00000 -0.01129 -0.01166 2.14532 A7 2.05102 -0.00046 0.00000 0.00394 0.00406 2.05509 A8 2.07649 -0.00306 0.00000 -0.01257 -0.01287 2.06361 A9 2.08656 0.00527 0.00000 0.02033 0.02084 2.10740 A10 2.09553 -0.00234 0.00000 -0.01250 -0.01286 2.08267 A11 2.07193 0.00352 0.00000 0.00644 0.00656 2.07849 A12 2.12068 0.00004 0.00000 -0.01574 -0.01665 2.10402 A13 2.03605 -0.00305 0.00000 -0.00858 -0.00929 2.02676 A14 1.48047 0.00498 0.00000 -0.10979 -0.10910 1.37137 A15 2.04830 -0.00303 0.00000 -0.01419 -0.01534 2.03296 A16 2.09842 -0.00018 0.00000 -0.01495 -0.01585 2.08257 A17 2.06341 0.00394 0.00000 0.00169 0.00118 2.06458 A18 1.28600 0.01058 0.00000 -0.03875 -0.03900 1.24699 A19 2.06494 0.00381 0.00000 0.04469 0.04396 2.10890 A20 2.08503 0.00092 0.00000 -0.00172 -0.00183 2.08320 A21 1.97539 -0.00022 0.00000 -0.02464 -0.02456 1.95083 A22 1.31449 0.01673 0.00000 0.00272 0.00317 1.31766 D1 1.58205 -0.00593 0.00000 0.00051 0.00109 1.58313 D2 -1.97878 -0.00476 0.00000 -0.02169 -0.02081 -1.99959 D3 -2.74906 -0.00158 0.00000 0.02434 0.02432 -2.72474 D4 0.58327 -0.00216 0.00000 0.03456 0.03461 0.61788 D5 -0.04544 -0.00043 0.00000 0.00120 0.00143 -0.04401 D6 -2.99630 -0.00101 0.00000 0.01142 0.01172 -2.98458 D7 0.74927 0.00183 0.00000 -0.02528 -0.02579 0.72348 D8 2.92778 0.00101 0.00000 0.01409 0.01419 2.94198 D9 0.02244 0.00195 0.00000 0.03820 0.03823 0.06067 D10 -0.02399 0.00046 0.00000 0.02408 0.02423 0.00024 D11 -2.92933 0.00141 0.00000 0.04819 0.04826 -2.88107 D12 -0.47115 -0.00112 0.00000 -0.09746 -0.09728 -0.56843 D13 3.03086 -0.00216 0.00000 -0.03887 -0.03869 2.99217 D14 2.90930 -0.00008 0.00000 -0.07314 -0.07305 2.83625 D15 0.12813 -0.00113 0.00000 -0.01455 -0.01446 0.11366 D16 2.24764 -0.01138 0.00000 0.00815 0.00905 2.25669 D17 -1.23709 -0.00984 0.00000 -0.04930 -0.04871 -1.28580 D18 -0.97274 -0.00005 0.00000 -0.02172 -0.02272 -0.99546 D19 -1.85723 -0.00191 0.00000 -0.04013 -0.04036 -1.89759 D20 1.68418 -0.00375 0.00000 0.03484 0.03438 1.71857 D21 -2.80267 -0.00120 0.00000 0.09126 0.09086 -2.71181 D22 -0.27413 0.00660 0.00000 0.11500 0.11474 -0.15938 D23 -0.07273 0.00006 0.00000 0.01441 0.01422 -0.05851 D24 2.45581 0.00786 0.00000 0.03814 0.03811 2.49392 D25 -1.57397 0.00493 0.00000 -0.00021 -0.00097 -1.57494 D26 2.14396 -0.00267 0.00000 -0.02836 -0.02868 2.11528 Item Value Threshold Converged? Maximum Force 0.016729 0.000450 NO RMS Force 0.004624 0.000300 NO Maximum Displacement 0.195048 0.001800 NO RMS Displacement 0.058169 0.001200 NO Predicted change in Energy=-2.472874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336530 1.567241 -0.328691 2 1 0 -1.093252 1.277034 -1.023104 3 1 0 -0.210012 2.630121 -0.232142 4 6 0 0.037338 0.761571 0.706814 5 1 0 0.485810 1.216365 1.571790 6 6 0 0.082651 -0.632431 0.606989 7 1 0 0.560910 -1.182951 1.395249 8 6 0 -0.186130 -1.259466 -0.583326 9 1 0 -0.891970 -0.825154 -1.248038 10 1 0 -0.018857 -2.313387 -0.694501 11 6 0 1.263197 0.820644 -1.954048 12 1 0 1.972481 1.399720 -1.401740 13 1 0 0.887297 1.261400 -2.866404 14 6 0 1.291297 -0.555928 -1.855661 15 1 0 0.896275 -1.176671 -2.648796 16 1 0 2.109959 -1.030907 -1.348267 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067266 0.000000 3 H 1.074730 1.799049 0.000000 4 C 1.364240 2.129919 2.105778 0.000000 5 H 2.100282 3.038189 2.395213 1.075243 0.000000 6 C 2.426883 2.772365 3.381425 1.398306 2.124011 7 H 3.367628 3.825730 4.216900 2.128200 2.406974 8 C 2.842135 2.729489 3.905482 2.408110 3.350488 9 H 2.622454 2.123748 3.665521 2.683796 3.743997 10 H 3.910755 3.762104 4.968762 3.379676 4.224916 11 C 2.399650 2.574452 2.899917 2.930257 3.632143 12 H 2.551672 3.091461 2.764981 2.932236 3.329519 13 H 2.833952 2.705656 3.164937 3.706770 4.456545 14 C 3.080471 3.120733 3.878228 3.142371 3.941732 15 H 3.798914 3.552711 4.642817 3.969215 4.869132 16 H 3.711498 3.961425 4.475615 3.425215 4.026764 6 7 8 9 10 6 C 0.000000 7 H 1.073852 0.000000 8 C 1.371957 2.116290 0.000000 9 H 2.104318 3.037408 1.062393 0.000000 10 H 2.128331 2.445623 1.072888 1.812061 0.000000 11 C 3.172385 3.965525 2.882063 2.802115 3.612793 12 H 3.425797 4.060279 3.521459 3.630258 4.272327 13 H 4.037141 4.923724 3.566435 3.184118 4.279880 14 C 2.744325 3.390433 2.072822 2.282180 2.480616 15 H 3.399752 4.057931 2.333371 2.298588 2.439028 16 H 2.844606 3.154290 2.430926 3.010641 2.569829 11 12 13 14 15 11 C 0.000000 12 H 1.069326 0.000000 13 H 1.080722 1.828113 0.000000 14 C 1.380369 2.120050 2.118371 0.000000 15 H 2.146292 3.057966 2.447779 1.081863 0.000000 16 H 2.124198 2.435099 3.009039 1.073901 1.784839 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 -0.911256 1.289971 -0.459678 2 1 0 -0.582069 1.101390 -1.457240 3 1 0 -1.180530 2.312896 -0.269521 4 6 0 -1.456781 0.309050 0.315788 5 1 0 -2.108679 0.597470 1.120767 6 6 0 -1.032502 -1.022435 0.266850 7 1 0 -1.375625 -1.693434 1.031823 8 6 0 0.020386 -1.394202 -0.530322 9 1 0 0.181481 -0.880320 -1.446102 10 1 0 0.431434 -2.383061 -0.464848 11 6 0 1.379500 1.037397 0.208879 12 1 0 1.086272 1.534407 1.109133 13 1 0 1.900714 1.636274 -0.524362 14 6 0 1.620606 -0.321507 0.234670 15 1 0 2.272017 -0.783007 -0.495473 16 1 0 1.655275 -0.832259 1.178700 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4753989 3.5349780 2.3224748 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 226.8435820878 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= 5.93D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.005553 -0.002314 -0.007576 Ang= 1.11 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=4724081. 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) = -231.596256660 A.U. after 13 cycles NFock= 13 Conv=0.66D-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 0.000553452 0.003523435 -0.000947405 2 1 0.002387145 -0.003862703 -0.006151204 3 1 0.001000378 -0.000076324 -0.001766391 4 6 0.000538083 -0.003807801 0.002701482 5 1 0.001328214 -0.000401632 -0.000599129 6 6 0.001194933 0.003366643 0.001352438 7 1 -0.000265275 -0.000303292 0.000276112 8 6 0.002772552 -0.000178116 0.004889867 9 1 -0.006991540 -0.001837171 -0.003731820 10 1 -0.003856425 -0.001409132 0.001884534 11 6 0.000258509 -0.005177924 -0.001649395 12 1 0.001143759 0.001167234 -0.002369144 13 1 -0.007107173 0.003163850 0.010328704 14 6 0.008389497 -0.003500158 -0.008653145 15 1 0.002064500 0.007962625 -0.000917931 16 1 -0.003410609 0.001370466 0.005352427 ------------------------------------------------------------------- Cartesian Forces: Max 0.010328704 RMS 0.003837558 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007322993 RMS 0.002846321 Search for a saddle point. Step number 26 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19341 0.00906 0.01570 0.01845 0.02662 Eigenvalues --- 0.03078 0.03211 0.03816 0.04395 0.04767 Eigenvalues --- 0.05167 0.06002 0.09295 0.10132 0.10893 Eigenvalues --- 0.11274 0.11541 0.12053 0.12390 0.13031 Eigenvalues --- 0.15388 0.16686 0.17569 0.18710 0.20659 Eigenvalues --- 0.22488 0.33864 0.37885 0.38833 0.39100 Eigenvalues --- 0.39108 0.39610 0.39745 0.39920 0.40638 Eigenvalues --- 0.41840 0.46829 0.54873 0.68147 0.69256 Eigenvalues --- 0.79992 1.39944 Eigenvectors required to have negative eigenvalues: A4 A18 R4 A22 A14 1 -0.40334 -0.33108 -0.27866 -0.27773 -0.25823 R6 R14 D2 D24 D21 1 -0.24482 0.23696 -0.22821 -0.18476 0.17921 RFO step: Lambda0=1.235025514D-06 Lambda=-1.29165710D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02383064 RMS(Int)= 0.00035465 Iteration 2 RMS(Cart)= 0.00036379 RMS(Int)= 0.00007785 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00007785 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01684 0.00251 0.00000 0.00497 0.00500 2.02184 R2 2.03095 -0.00012 0.00000 -0.00072 -0.00072 2.03023 R3 2.57804 0.00370 0.00000 0.00505 0.00504 2.58308 R4 5.11295 -0.00732 0.00000 0.00311 0.00312 5.11607 R5 2.03192 -0.00010 0.00000 0.00017 0.00017 2.03208 R6 2.64242 -0.00261 0.00000 0.00081 0.00078 2.64319 R7 2.02929 0.00024 0.00000 0.00068 0.00068 2.02996 R8 2.59262 0.00106 0.00000 -0.00112 -0.00115 2.59147 R9 2.00763 0.00555 0.00000 0.01151 0.01151 2.01914 R10 2.02747 0.00059 0.00000 0.00251 0.00251 2.02998 R11 4.34370 0.00645 0.00000 -0.00577 -0.00578 4.33792 R12 2.02073 0.00017 0.00000 0.00095 0.00095 2.02168 R13 2.04227 -0.00274 0.00000 -0.00766 -0.00767 2.03460 R14 2.60852 -0.00299 0.00000 -0.00802 -0.00799 2.60053 R15 2.04442 -0.00336 0.00000 -0.01793 -0.01789 2.02653 R16 2.02938 -0.00068 0.00000 -0.00249 -0.00249 2.02689 A1 1.99417 0.00059 0.00000 -0.00209 -0.00210 1.99207 A2 2.12656 -0.00148 0.00000 -0.00558 -0.00565 2.12090 A3 2.07556 0.00078 0.00000 0.00169 0.00167 2.07723 A4 1.49656 -0.00276 0.00000 -0.01316 -0.01322 1.48334 A5 2.06589 0.00047 0.00000 0.00007 0.00012 2.06601 A6 2.14532 0.00002 0.00000 0.00223 0.00211 2.14744 A7 2.05509 -0.00036 0.00000 -0.00309 -0.00303 2.05206 A8 2.06361 0.00083 0.00000 0.00421 0.00428 2.06789 A9 2.10740 -0.00092 0.00000 -0.00389 -0.00403 2.10337 A10 2.08267 0.00000 0.00000 0.00054 0.00061 2.08328 A11 2.07849 0.00330 0.00000 0.00683 0.00662 2.08511 A12 2.10402 -0.00065 0.00000 -0.00778 -0.00781 2.09621 A13 2.02676 -0.00242 0.00000 -0.00788 -0.00790 2.01886 A14 1.37137 0.00563 0.00000 0.01414 0.01418 1.38555 A15 2.03296 -0.00220 0.00000 -0.01708 -0.01719 2.01577 A16 2.08257 0.00122 0.00000 0.00565 0.00541 2.08799 A17 2.06458 0.00150 0.00000 -0.00253 -0.00265 2.06194 A18 1.24699 0.00387 0.00000 0.00908 0.00908 1.25607 A19 2.10890 -0.00266 0.00000 -0.03305 -0.03301 2.07589 A20 2.08320 0.00056 0.00000 0.00686 0.00681 2.09000 A21 1.95083 0.00383 0.00000 0.01943 0.01935 1.97018 A22 1.31766 0.00511 0.00000 0.01191 0.01213 1.32979 D1 1.58313 -0.00497 0.00000 0.00963 0.00958 1.59272 D2 -1.99959 -0.00500 0.00000 -0.00416 -0.00416 -2.00374 D3 -2.72474 -0.00037 0.00000 -0.00352 -0.00356 -2.72830 D4 0.61788 -0.00110 0.00000 0.00151 0.00146 0.61934 D5 -0.04401 -0.00048 0.00000 -0.01896 -0.01897 -0.06299 D6 -2.98458 -0.00121 0.00000 -0.01392 -0.01395 -2.99853 D7 0.72348 0.00169 0.00000 -0.01641 -0.01645 0.70702 D8 2.94198 0.00152 0.00000 0.02552 0.02553 2.96751 D9 0.06067 0.00189 0.00000 0.02170 0.02168 0.08235 D10 0.00024 0.00071 0.00000 0.03019 0.03018 0.03042 D11 -2.88107 0.00108 0.00000 0.02637 0.02633 -2.85474 D12 -0.56843 0.00057 0.00000 0.00140 0.00144 -0.56699 D13 2.99217 0.00050 0.00000 0.02703 0.02706 3.01923 D14 2.83625 0.00083 0.00000 -0.00299 -0.00298 2.83327 D15 0.11366 0.00075 0.00000 0.02264 0.02264 0.13631 D16 2.25669 -0.00685 0.00000 -0.02183 -0.02180 2.23489 D17 -1.28580 -0.00644 0.00000 -0.04653 -0.04650 -1.33230 D18 -0.99546 0.00226 0.00000 0.01097 0.01107 -0.98439 D19 -1.89759 -0.00062 0.00000 -0.02180 -0.02153 -1.91913 D20 1.71857 -0.00206 0.00000 0.00662 0.00663 1.72520 D21 -2.71181 -0.00079 0.00000 0.03988 0.03998 -2.67183 D22 -0.15938 0.00377 0.00000 0.03342 0.03350 -0.12588 D23 -0.05851 -0.00025 0.00000 0.00429 0.00428 -0.05423 D24 2.49392 0.00431 0.00000 -0.00217 -0.00219 2.49172 D25 -1.57494 0.00153 0.00000 0.01101 0.01086 -1.56408 D26 2.11528 -0.00189 0.00000 0.01930 0.01932 2.13460 Item Value Threshold Converged? Maximum Force 0.007323 0.000450 NO RMS Force 0.002846 0.000300 NO Maximum Displacement 0.073943 0.001800 NO RMS Displacement 0.023897 0.001200 NO Predicted change in Energy=-6.550457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.334244 1.563373 -0.330822 2 1 0 -1.105413 1.274017 -1.013669 3 1 0 -0.207588 2.625992 -0.235790 4 6 0 0.042965 0.755407 0.705199 5 1 0 0.510439 1.207347 1.561677 6 6 0 0.072611 -0.639912 0.612385 7 1 0 0.531926 -1.196588 1.408040 8 6 0 -0.191801 -1.264242 -0.579627 9 1 0 -0.886995 -0.823572 -1.260927 10 1 0 -0.057986 -2.325990 -0.673069 11 6 0 1.260153 0.822593 -1.954088 12 1 0 1.983669 1.419808 -1.439900 13 1 0 0.870943 1.247132 -2.863752 14 6 0 1.309648 -0.548480 -1.846959 15 1 0 0.915382 -1.145944 -2.645471 16 1 0 2.136756 -1.013739 -1.347103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069910 0.000000 3 H 1.074351 1.799728 0.000000 4 C 1.366908 2.131252 2.108868 0.000000 5 H 2.102807 3.041024 2.399793 1.075331 0.000000 6 C 2.430974 2.773970 3.385858 1.398716 2.122549 7 H 3.375096 3.827458 4.226248 2.131514 2.408935 8 C 2.842112 2.732368 3.905431 2.405177 3.344709 9 H 2.620713 2.123375 3.662238 2.687686 3.747606 10 H 3.914153 3.764726 4.973501 3.377103 4.219202 11 C 2.392874 2.585357 2.891203 2.925383 3.615344 12 H 2.573594 3.121755 2.776034 2.968031 3.350375 13 H 2.822803 2.707307 3.157636 3.696586 4.440266 14 C 3.075870 3.138214 3.869773 3.133388 3.916691 15 H 3.776183 3.550014 4.614663 3.950093 4.837566 16 H 3.712166 3.982043 4.469743 3.424293 4.004888 6 7 8 9 10 6 C 0.000000 7 H 1.074209 0.000000 8 C 1.371348 2.116407 0.000000 9 H 2.112788 3.045630 1.068482 0.000000 10 H 2.124219 2.440197 1.074219 1.813861 0.000000 11 C 3.183702 3.988898 2.890016 2.792951 3.645829 12 H 3.479434 4.130841 3.560459 3.647671 4.334442 13 H 4.035070 4.933042 3.557197 3.153920 4.292924 14 C 2.754450 3.408799 2.091123 2.290055 2.531399 15 H 3.402933 4.071922 2.346819 2.295528 2.496061 16 H 2.870546 3.193701 2.464539 3.030951 2.644469 11 12 13 14 15 11 C 0.000000 12 H 1.069828 0.000000 13 H 1.076664 1.815305 0.000000 14 C 1.376142 2.119944 2.109633 0.000000 15 H 2.114713 3.029476 2.403421 1.072394 0.000000 16 H 2.123436 2.440123 3.002340 1.072582 1.787455 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 -0.852437 1.325525 -0.458929 2 1 0 -0.553501 1.118465 -1.465145 3 1 0 -1.074724 2.359625 -0.270628 4 6 0 -1.434621 0.368831 0.324802 5 1 0 -2.052827 0.686933 1.145148 6 6 0 -1.081696 -0.983367 0.266392 7 1 0 -1.463676 -1.645548 1.021066 8 6 0 -0.046937 -1.399079 -0.531765 9 1 0 0.149838 -0.884963 -1.447526 10 1 0 0.291985 -2.417478 -0.487690 11 6 0 1.423193 0.980420 0.195485 12 1 0 1.192598 1.517214 1.091706 13 1 0 1.960846 1.537247 -0.552899 14 6 0 1.606349 -0.382516 0.246721 15 1 0 2.234212 -0.849653 -0.486492 16 1 0 1.632141 -0.880719 1.196226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4594503 3.5304071 2.3202990 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 226.6777290949 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= 5.96D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 0.001144 -0.001603 0.021417 Ang= 2.46 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=4724080. 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) = -231.596982195 A.U. after 12 cycles NFock= 12 Conv=0.55D-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 0.000111149 0.000662139 0.000543178 2 1 0.003944554 -0.003438678 -0.005326005 3 1 0.001681561 0.000025241 -0.001753313 4 6 0.000407163 -0.001807366 0.001836174 5 1 0.000515693 -0.000041433 -0.000332474 6 6 0.001337680 0.004943781 -0.000263931 7 1 -0.000047336 0.000156928 -0.000140944 8 6 -0.001608932 -0.000816028 0.002547312 9 1 -0.003395986 -0.002964281 -0.000360561 10 1 -0.001893794 -0.000174420 0.000296217 11 6 0.003761485 -0.001010202 0.000641181 12 1 -0.000107335 0.000933867 -0.000110942 13 1 -0.008910575 0.003961510 0.007595756 14 6 0.007839509 -0.001304205 -0.007496342 15 1 0.000000542 0.000577931 -0.003757240 16 1 -0.003635379 0.000295215 0.006081935 ------------------------------------------------------------------- Cartesian Forces: Max 0.008910575 RMS 0.003172758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008047999 RMS 0.002287911 Search for a saddle point. Step number 27 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.20078 0.01080 0.01331 0.01849 0.02594 Eigenvalues --- 0.03070 0.03401 0.03790 0.04398 0.04663 Eigenvalues --- 0.05870 0.06241 0.10030 0.10248 0.11002 Eigenvalues --- 0.11430 0.11551 0.11915 0.12502 0.13870 Eigenvalues --- 0.15377 0.16756 0.17627 0.18637 0.20428 Eigenvalues --- 0.22535 0.33036 0.36896 0.38766 0.39035 Eigenvalues --- 0.39103 0.39591 0.39739 0.39895 0.40601 Eigenvalues --- 0.41876 0.46565 0.54404 0.68314 0.69264 Eigenvalues --- 0.79886 1.38762 Eigenvectors required to have negative eigenvalues: A4 A18 A22 R4 A14 1 0.41955 0.32234 0.27296 0.25793 0.25063 R6 R14 D2 D21 D24 1 0.24523 -0.23149 0.22899 -0.21316 0.16411 RFO step: Lambda0=7.319453890D-05 Lambda=-1.39772374D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02940938 RMS(Int)= 0.00075353 Iteration 2 RMS(Cart)= 0.00083126 RMS(Int)= 0.00029021 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00029021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02184 0.00116 0.00000 -0.01079 -0.01078 2.01105 R2 2.03023 0.00007 0.00000 0.00006 0.00006 2.03029 R3 2.58308 -0.00034 0.00000 -0.00934 -0.00939 2.57369 R4 5.11607 -0.00805 0.00000 0.04343 0.04334 5.15941 R5 2.03208 -0.00006 0.00000 0.00012 0.00012 2.03220 R6 2.64319 -0.00297 0.00000 -0.01068 -0.01070 2.63249 R7 2.02996 -0.00021 0.00000 0.00004 0.00004 2.03000 R8 2.59147 0.00190 0.00000 -0.00543 -0.00539 2.58608 R9 2.01914 0.00106 0.00000 -0.00095 -0.00093 2.01821 R10 2.02998 -0.00009 0.00000 0.00002 0.00002 2.03000 R11 4.33792 0.00498 0.00000 0.03594 0.03602 4.37394 R12 2.02168 0.00040 0.00000 0.00300 0.00300 2.02469 R13 2.03460 0.00082 0.00000 -0.00315 -0.00310 2.03150 R14 2.60053 0.00211 0.00000 -0.00666 -0.00663 2.59390 R15 2.02653 0.00288 0.00000 0.02282 0.02280 2.04933 R16 2.02689 -0.00010 0.00000 -0.00002 -0.00002 2.02687 A1 1.99207 0.00051 0.00000 0.00160 0.00144 1.99352 A2 2.12090 -0.00048 0.00000 -0.01108 -0.01143 2.10947 A3 2.07723 0.00027 0.00000 -0.00436 -0.00446 2.07277 A4 1.48334 -0.00458 0.00000 -0.03038 -0.03036 1.45298 A5 2.06601 0.00060 0.00000 0.00165 0.00142 2.06743 A6 2.14744 -0.00119 0.00000 -0.00673 -0.00717 2.14027 A7 2.05206 0.00063 0.00000 -0.00293 -0.00318 2.04887 A8 2.06789 -0.00060 0.00000 -0.00563 -0.00566 2.06223 A9 2.10337 0.00129 0.00000 0.01500 0.01491 2.11828 A10 2.08328 -0.00069 0.00000 -0.00495 -0.00502 2.07826 A11 2.08511 0.00283 0.00000 0.00939 0.00919 2.09430 A12 2.09621 0.00012 0.00000 -0.00011 -0.00048 2.09573 A13 2.01886 -0.00228 0.00000 -0.02686 -0.02708 1.99178 A14 1.38555 0.00208 0.00000 0.00990 0.00982 1.39536 A15 2.01577 -0.00032 0.00000 -0.01098 -0.01101 2.00476 A16 2.08799 0.00088 0.00000 0.01993 0.01987 2.10786 A17 2.06194 0.00053 0.00000 -0.01257 -0.01249 2.04944 A18 1.25607 0.00162 0.00000 0.02666 0.02672 1.28279 A19 2.07589 0.00179 0.00000 0.02033 0.01933 2.09522 A20 2.09000 -0.00058 0.00000 -0.00424 -0.00550 2.08450 A21 1.97018 0.00165 0.00000 0.02660 0.02563 1.99581 A22 1.32979 0.00127 0.00000 -0.00443 -0.00428 1.32551 D1 1.59272 -0.00459 0.00000 0.03144 0.03153 1.62424 D2 -2.00374 -0.00383 0.00000 -0.00123 -0.00117 -2.00491 D3 -2.72830 -0.00078 0.00000 -0.02207 -0.02205 -2.75035 D4 0.61934 -0.00111 0.00000 0.02432 0.02434 0.64368 D5 -0.06299 0.00006 0.00000 -0.05491 -0.05484 -0.11783 D6 -2.99853 -0.00027 0.00000 -0.00852 -0.00845 -3.00698 D7 0.70702 0.00321 0.00000 0.00137 0.00125 0.70828 D8 2.96751 0.00052 0.00000 0.03016 0.03030 2.99781 D9 0.08235 0.00064 0.00000 0.01156 0.01170 0.09404 D10 0.03042 0.00018 0.00000 0.07569 0.07571 0.10614 D11 -2.85474 0.00031 0.00000 0.05709 0.05711 -2.79763 D12 -0.56699 0.00075 0.00000 0.01042 0.01050 -0.55649 D13 3.01923 -0.00036 0.00000 0.06163 0.06174 3.08097 D14 2.83327 0.00087 0.00000 -0.00828 -0.00821 2.82506 D15 0.13631 -0.00025 0.00000 0.04293 0.04303 0.17934 D16 2.23489 -0.00517 0.00000 0.00113 0.00101 2.23590 D17 -1.33230 -0.00358 0.00000 -0.04177 -0.04143 -1.37372 D18 -0.98439 0.00263 0.00000 0.00294 0.00297 -0.98143 D19 -1.91913 0.00108 0.00000 0.01460 0.01466 -1.90447 D20 1.72520 -0.00133 0.00000 0.01579 0.01575 1.74095 D21 -2.67183 -0.00252 0.00000 0.01840 0.01851 -2.65332 D22 -0.12588 0.00326 0.00000 0.10542 0.10535 -0.02053 D23 -0.05423 -0.00037 0.00000 0.00758 0.00755 -0.04668 D24 2.49172 0.00541 0.00000 0.09459 0.09438 2.58610 D25 -1.56408 0.00086 0.00000 0.03007 0.03047 -1.53361 D26 2.13460 -0.00381 0.00000 -0.04140 -0.04220 2.09240 Item Value Threshold Converged? Maximum Force 0.008048 0.000450 NO RMS Force 0.002288 0.000300 NO Maximum Displacement 0.085130 0.001800 NO RMS Displacement 0.029411 0.001200 NO Predicted change in Energy=-7.035115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.347763 1.566577 -0.323203 2 1 0 -1.136866 1.276390 -0.975611 3 1 0 -0.229759 2.629436 -0.219725 4 6 0 0.041980 0.760944 0.703408 5 1 0 0.555488 1.205567 1.537128 6 6 0 0.072825 -0.627801 0.598341 7 1 0 0.517534 -1.187100 1.400456 8 6 0 -0.186475 -1.258360 -0.588227 9 1 0 -0.873449 -0.827154 -1.283015 10 1 0 -0.102516 -2.326920 -0.659626 11 6 0 1.268597 0.813061 -1.945964 12 1 0 1.990480 1.428983 -1.448508 13 1 0 0.854465 1.236666 -2.843029 14 6 0 1.339892 -0.555472 -1.867497 15 1 0 0.946456 -1.166741 -2.672240 16 1 0 2.139576 -1.010874 -1.316564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064204 0.000000 3 H 1.074384 1.795812 0.000000 4 C 1.361938 2.115293 2.101732 0.000000 5 H 2.099291 3.030336 2.393857 1.075393 0.000000 6 C 2.416906 2.750749 3.371999 1.393055 2.115543 7 H 3.361916 3.801515 4.213001 2.122947 2.396868 8 C 2.841922 2.734642 3.905461 2.407924 3.337451 9 H 2.632021 2.142144 3.673273 2.702950 3.758593 10 H 3.915693 3.762123 4.977466 3.378409 4.211551 11 C 2.411174 2.634865 2.919621 2.920013 3.576942 12 H 2.598580 3.166577 2.807215 2.978871 3.320112 13 H 2.811355 2.730244 3.161815 3.669286 4.390460 14 C 3.120275 3.207103 3.914409 3.166556 3.912546 15 H 3.829361 3.631483 4.670040 3.991121 4.847626 16 H 3.717105 4.010348 4.479805 3.408743 3.945314 6 7 8 9 10 6 C 0.000000 7 H 1.074230 0.000000 8 C 1.368497 2.110821 0.000000 9 H 2.115343 3.043913 1.067990 0.000000 10 H 2.121375 2.434664 1.074229 1.797846 0.000000 11 C 3.159025 3.970298 2.872538 2.778159 3.659795 12 H 3.478124 4.138847 3.563850 3.649607 4.371473 13 H 3.991269 4.898503 3.520348 3.111058 4.287448 14 C 2.773273 3.428519 2.111961 2.305279 2.584090 15 H 3.427884 4.095270 2.373824 2.314588 2.548916 16 H 2.843424 3.169270 2.449947 3.018807 2.681515 11 12 13 14 15 11 C 0.000000 12 H 1.071418 0.000000 13 H 1.075023 1.808924 0.000000 14 C 1.372634 2.129995 2.097394 0.000000 15 H 2.133277 3.053733 2.411223 1.084460 0.000000 16 H 2.116952 2.447966 3.005502 1.072572 1.812646 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 -0.936144 1.280694 -0.463309 2 1 0 -0.671015 1.076818 -1.473591 3 1 0 -1.216953 2.301159 -0.278651 4 6 0 -1.451682 0.304558 0.334346 5 1 0 -2.034506 0.596417 1.189686 6 6 0 -1.025792 -1.020275 0.270815 7 1 0 -1.380559 -1.703281 1.020223 8 6 0 0.019385 -1.394964 -0.529183 9 1 0 0.200648 -0.879781 -1.446969 10 1 0 0.366596 -2.411495 -0.520384 11 6 0 1.371787 1.035092 0.190060 12 1 0 1.133347 1.584106 1.078692 13 1 0 1.853463 1.609427 -0.580524 14 6 0 1.654075 -0.306941 0.248233 15 1 0 2.305684 -0.757370 -0.492424 16 1 0 1.653521 -0.804970 1.198169 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4744775 3.4944130 2.3146741 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 226.5407127424 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= 5.96D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999705 0.001087 -0.003233 -0.024035 Ang= 2.78 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=4724093. 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) = -231.597108414 A.U. after 13 cycles NFock= 13 Conv=0.55D-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 -0.000905516 0.004799199 0.006582385 2 1 0.001920164 -0.004656925 -0.010322194 3 1 0.002749437 0.000287287 -0.003215213 4 6 0.005905063 0.002933060 -0.000577755 5 1 -0.001587360 0.000237788 0.000974805 6 6 0.000582343 -0.005321211 0.001889320 7 1 0.000754192 -0.000346335 -0.000478828 8 6 -0.010500799 -0.003400319 0.005658447 9 1 -0.002184429 -0.000306288 -0.000779801 10 1 0.002278135 -0.000245571 -0.000027551 11 6 0.005277897 -0.000916321 -0.007963263 12 1 -0.001959619 -0.001230374 0.001981770 13 1 -0.008466287 0.004833224 0.005903723 14 6 0.005406723 -0.001550383 -0.005420193 15 1 0.003340030 0.005870402 0.004006623 16 1 -0.002609974 -0.000987234 0.001787724 ------------------------------------------------------------------- Cartesian Forces: Max 0.010500799 RMS 0.004151000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007201166 RMS 0.002998122 Search for a saddle point. Step number 28 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19735 0.00494 0.01479 0.01834 0.02584 Eigenvalues --- 0.03206 0.03503 0.03956 0.04433 0.04791 Eigenvalues --- 0.05947 0.06325 0.10043 0.10083 0.10956 Eigenvalues --- 0.11430 0.11593 0.11920 0.12576 0.14131 Eigenvalues --- 0.15381 0.16725 0.17790 0.18764 0.20396 Eigenvalues --- 0.22997 0.32983 0.36795 0.38815 0.39047 Eigenvalues --- 0.39190 0.39589 0.39756 0.39889 0.40674 Eigenvalues --- 0.42024 0.46606 0.54308 0.68347 0.69302 Eigenvalues --- 0.79814 1.38261 Eigenvectors required to have negative eigenvalues: A4 A18 R4 A22 A14 1 0.40060 0.32853 0.28591 0.26731 0.24799 R6 R14 D2 D21 D24 1 0.24199 -0.23218 0.22552 -0.20276 0.19430 RFO step: Lambda0=7.442593960D-05 Lambda=-1.81752845D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04637053 RMS(Int)= 0.00085877 Iteration 2 RMS(Cart)= 0.00121970 RMS(Int)= 0.00017848 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00017848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01105 0.00651 0.00000 0.02882 0.02870 2.03975 R2 2.03029 0.00028 0.00000 0.00096 0.00096 2.03125 R3 2.57369 0.00419 0.00000 0.00827 0.00823 2.58192 R4 5.15941 -0.00625 0.00000 0.08016 0.08024 5.23965 R5 2.03220 0.00010 0.00000 0.00052 0.00052 2.03271 R6 2.63249 0.00581 0.00000 0.02162 0.02165 2.65414 R7 2.03000 0.00014 0.00000 -0.00043 -0.00043 2.02957 R8 2.58608 0.00014 0.00000 0.00134 0.00140 2.58748 R9 2.01821 0.00199 0.00000 0.00611 0.00620 2.02441 R10 2.03000 0.00042 0.00000 0.00326 0.00326 2.03325 R11 4.37394 0.00622 0.00000 0.08388 0.08379 4.45773 R12 2.02469 -0.00111 0.00000 -0.00129 -0.00129 2.02340 R13 2.03150 0.00082 0.00000 0.00752 0.00758 2.03908 R14 2.59390 0.00046 0.00000 0.00569 0.00568 2.59958 R15 2.04933 -0.00622 0.00000 -0.03588 -0.03595 2.01338 R16 2.02687 -0.00061 0.00000 -0.00416 -0.00416 2.02271 A1 1.99352 0.00068 0.00000 0.00409 0.00406 1.99757 A2 2.10947 -0.00074 0.00000 -0.01702 -0.01718 2.09229 A3 2.07277 0.00094 0.00000 0.00297 0.00299 2.07576 A4 1.45298 0.00182 0.00000 -0.04212 -0.04242 1.41056 A5 2.06743 -0.00070 0.00000 0.00231 0.00234 2.06977 A6 2.14027 0.00116 0.00000 -0.00190 -0.00217 2.13810 A7 2.04887 -0.00004 0.00000 -0.00330 -0.00318 2.04569 A8 2.06223 0.00104 0.00000 0.00655 0.00658 2.06881 A9 2.11828 -0.00186 0.00000 -0.01287 -0.01302 2.10526 A10 2.07826 0.00055 0.00000 0.00660 0.00672 2.08498 A11 2.09430 0.00277 0.00000 0.01764 0.01736 2.11166 A12 2.09573 -0.00021 0.00000 -0.00301 -0.00299 2.09274 A13 1.99178 -0.00056 0.00000 -0.00419 -0.00430 1.98748 A14 1.39536 0.00517 0.00000 -0.01646 -0.01598 1.37939 A15 2.00476 -0.00038 0.00000 -0.02498 -0.02509 1.97968 A16 2.10786 -0.00208 0.00000 -0.01750 -0.01753 2.09032 A17 2.04944 0.00450 0.00000 0.04364 0.04399 2.09343 A18 1.28279 0.00279 0.00000 -0.01228 -0.01225 1.27053 A19 2.09522 -0.00154 0.00000 -0.01610 -0.01593 2.07929 A20 2.08450 0.00186 0.00000 0.01174 0.01175 2.09625 A21 1.99581 0.00075 0.00000 0.00517 0.00510 2.00091 A22 1.32551 0.00633 0.00000 0.00655 0.00602 1.33153 D1 1.62424 -0.00705 0.00000 -0.02306 -0.02297 1.60127 D2 -2.00491 -0.00489 0.00000 -0.04278 -0.04246 -2.04738 D3 -2.75035 -0.00099 0.00000 -0.00453 -0.00478 -2.75513 D4 0.64368 -0.00290 0.00000 0.00942 0.00931 0.65299 D5 -0.11783 0.00117 0.00000 -0.02516 -0.02519 -0.14302 D6 -3.00698 -0.00074 0.00000 -0.01122 -0.01111 -3.01809 D7 0.70828 0.00008 0.00000 -0.00151 -0.00194 0.70634 D8 2.99781 -0.00044 0.00000 0.03173 0.03149 3.02931 D9 0.09404 0.00074 0.00000 0.02942 0.02918 0.12323 D10 0.10614 -0.00224 0.00000 0.04477 0.04464 0.15078 D11 -2.79763 -0.00106 0.00000 0.04246 0.04233 -2.75530 D12 -0.55649 0.00057 0.00000 -0.01442 -0.01467 -0.57116 D13 3.08097 -0.00385 0.00000 -0.03712 -0.03725 3.04372 D14 2.82506 0.00170 0.00000 -0.01671 -0.01695 2.80811 D15 0.17934 -0.00273 0.00000 -0.03942 -0.03953 0.13980 D16 2.23590 -0.00720 0.00000 -0.03976 -0.03992 2.19598 D17 -1.37372 -0.00300 0.00000 -0.01847 -0.01872 -1.39244 D18 -0.98143 -0.00325 0.00000 -0.03068 -0.03064 -1.01207 D19 -1.90447 0.00030 0.00000 -0.01186 -0.01197 -1.91644 D20 1.74095 -0.00295 0.00000 -0.00831 -0.00846 1.73249 D21 -2.65332 -0.00361 0.00000 0.04011 0.03996 -2.61336 D22 -0.02053 -0.00106 0.00000 0.04341 0.04343 0.02290 D23 -0.04668 0.00051 0.00000 0.03561 0.03557 -0.01111 D24 2.58610 0.00307 0.00000 0.03891 0.03904 2.62515 D25 -1.53361 -0.00059 0.00000 -0.01356 -0.01322 -1.54683 D26 2.09240 -0.00337 0.00000 -0.01893 -0.01878 2.07361 Item Value Threshold Converged? Maximum Force 0.007201 0.000450 NO RMS Force 0.002998 0.000300 NO Maximum Displacement 0.127413 0.001800 NO RMS Displacement 0.046647 0.001200 NO Predicted change in Energy=-9.186666D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.330398 1.553324 -0.333082 2 1 0 -1.162684 1.260741 -0.954999 3 1 0 -0.191723 2.615686 -0.246225 4 6 0 0.064740 0.748672 0.698012 5 1 0 0.622912 1.185551 1.507109 6 6 0 0.054111 -0.652934 0.608367 7 1 0 0.475400 -1.221876 1.416020 8 6 0 -0.222018 -1.273713 -0.580412 9 1 0 -0.901848 -0.838812 -1.284905 10 1 0 -0.138863 -2.343570 -0.658912 11 6 0 1.259124 0.835646 -1.973101 12 1 0 1.980227 1.466890 -1.495591 13 1 0 0.841514 1.264239 -2.871000 14 6 0 1.356349 -0.530586 -1.845269 15 1 0 1.005844 -1.151871 -2.636661 16 1 0 2.137776 -0.960186 -1.253228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079392 0.000000 3 H 1.074889 1.811354 0.000000 4 C 1.366292 2.121611 2.107866 0.000000 5 H 2.104842 3.042365 2.404807 1.075666 0.000000 6 C 2.429352 2.754425 3.387424 1.404510 2.123982 7 H 3.377929 3.803740 4.234972 2.137109 2.413661 8 C 2.839904 2.729217 3.903847 2.409697 3.334610 9 H 2.637203 2.141260 3.676505 2.717786 3.770714 10 H 3.915181 3.758582 4.976678 3.382996 4.210302 11 C 2.394014 2.661276 2.873256 2.927279 3.555146 12 H 2.588027 3.195720 2.756450 2.999470 3.307214 13 H 2.810334 2.772703 3.127848 3.688771 4.384270 14 C 3.078069 3.216670 3.853894 3.126185 3.836860 15 H 3.796064 3.653929 4.619831 3.951935 4.772946 16 H 3.640918 3.989297 4.384915 3.320393 3.810309 6 7 8 9 10 6 C 0.000000 7 H 1.074003 0.000000 8 C 1.369237 2.115377 0.000000 9 H 2.129058 3.055904 1.071270 0.000000 10 H 2.121671 2.437388 1.075952 1.799531 0.000000 11 C 3.214328 4.041505 2.929635 2.819082 3.713338 12 H 3.553902 4.239274 3.632952 3.696892 4.439615 13 H 4.049883 4.969240 3.580376 3.158771 4.344049 14 C 2.780490 3.448182 2.154842 2.347013 2.632492 15 H 3.418325 4.087847 2.398051 2.358928 2.577206 16 H 2.810978 3.155448 2.473783 3.042211 2.729477 11 12 13 14 15 11 C 0.000000 12 H 1.070735 0.000000 13 H 1.079033 1.797076 0.000000 14 C 1.375640 2.121652 2.130394 0.000000 15 H 2.110614 3.018174 2.433004 1.065435 0.000000 16 H 2.124915 2.444230 3.040650 1.070372 1.797749 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 -0.731033 1.384124 -0.465205 2 1 0 -0.546015 1.128131 -1.497350 3 1 0 -0.841749 2.437300 -0.280954 4 6 0 -1.377649 0.498878 0.350259 5 1 0 -1.868811 0.874143 1.230596 6 6 0 -1.172960 -0.888381 0.271118 7 1 0 -1.632933 -1.517801 1.009859 8 6 0 -0.199022 -1.404468 -0.541230 9 1 0 0.061931 -0.924722 -1.462841 10 1 0 0.008734 -2.460057 -0.525701 11 6 0 1.520666 0.861904 0.158048 12 1 0 1.379012 1.465349 1.031124 13 1 0 2.074796 1.359995 -0.622438 14 6 0 1.581282 -0.507274 0.276635 15 1 0 2.171161 -1.062284 -0.415577 16 1 0 1.466177 -0.968759 1.235529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4067955 3.4981744 2.3092174 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 225.9054173857 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= 6.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997577 0.004426 -0.000982 0.069423 Ang= 7.98 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=4724080. 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) = -231.597256370 A.U. after 12 cycles NFock= 12 Conv=0.98D-08 -V/T= 2.0020 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 -0.008501309 -0.000630227 0.007984549 2 1 0.010860996 -0.000949121 -0.005193057 3 1 0.002420178 -0.000511982 -0.003182158 4 6 0.004047573 0.000184351 -0.003814953 5 1 -0.002452724 0.000418691 0.001320873 6 6 -0.001261105 0.003462909 -0.004100720 7 1 0.001992572 0.000109838 -0.001159669 8 6 -0.010017188 -0.004478188 0.007254345 9 1 0.001433153 0.000509204 0.000544929 10 1 0.001737238 0.000680764 0.000184918 11 6 0.008214001 -0.004931203 -0.002790630 12 1 -0.002251025 0.000180029 0.004238071 13 1 -0.008364484 -0.001481269 0.006978071 14 6 0.006304642 0.011674055 -0.005697194 15 1 -0.002884938 -0.004389354 -0.004773012 16 1 -0.001277580 0.000151504 0.002205637 ------------------------------------------------------------------- Cartesian Forces: Max 0.011674055 RMS 0.004701834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008199520 RMS 0.002829664 Search for a saddle point. Step number 29 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.20074 0.00948 0.01494 0.01829 0.02649 Eigenvalues --- 0.03343 0.03498 0.03958 0.04530 0.04870 Eigenvalues --- 0.05955 0.06249 0.10049 0.10079 0.10965 Eigenvalues --- 0.11393 0.11741 0.11885 0.12764 0.15301 Eigenvalues --- 0.15370 0.16723 0.18349 0.18774 0.20438 Eigenvalues --- 0.23938 0.32785 0.36690 0.38876 0.39045 Eigenvalues --- 0.39262 0.39598 0.39777 0.39883 0.40793 Eigenvalues --- 0.42154 0.46683 0.54312 0.68309 0.69461 Eigenvalues --- 0.79979 1.38656 Eigenvectors required to have negative eigenvalues: R4 A4 A18 A22 R6 1 -0.35925 -0.35038 -0.31338 -0.26358 -0.24917 D24 A14 R14 R11 D2 1 -0.24880 -0.24038 0.23044 -0.20459 -0.19467 RFO step: Lambda0=3.941611398D-04 Lambda=-1.52196524D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02744360 RMS(Int)= 0.00035816 Iteration 2 RMS(Cart)= 0.00042547 RMS(Int)= 0.00007272 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00007272 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03975 -0.00422 0.00000 -0.01051 -0.01055 2.02921 R2 2.03125 -0.00045 0.00000 -0.00076 -0.00076 2.03048 R3 2.58192 -0.00435 0.00000 -0.00158 -0.00161 2.58031 R4 5.23965 -0.00654 0.00000 -0.07894 -0.07895 5.16070 R5 2.03271 -0.00011 0.00000 -0.00047 -0.00047 2.03224 R6 2.65414 -0.00121 0.00000 -0.00824 -0.00823 2.64591 R7 2.02957 -0.00015 0.00000 0.00008 0.00008 2.02965 R8 2.58748 -0.00158 0.00000 0.00075 0.00079 2.58828 R9 2.02441 -0.00051 0.00000 -0.00516 -0.00512 2.01928 R10 2.03325 -0.00056 0.00000 -0.00188 -0.00188 2.03138 R11 4.45773 0.00596 0.00000 -0.07094 -0.07093 4.38680 R12 2.02340 0.00048 0.00000 0.00001 0.00001 2.02341 R13 2.03908 -0.00120 0.00000 -0.00442 -0.00438 2.03470 R14 2.59958 -0.00685 0.00000 0.00013 0.00012 2.59970 R15 2.01338 0.00582 0.00000 0.01549 0.01545 2.02883 R16 2.02271 0.00023 0.00000 0.00214 0.00214 2.02485 A1 1.99757 0.00007 0.00000 -0.00107 -0.00119 1.99638 A2 2.09229 -0.00011 0.00000 0.00800 0.00793 2.10023 A3 2.07576 0.00164 0.00000 0.00361 0.00356 2.07932 A4 1.41056 0.00317 0.00000 0.02047 0.02040 1.43096 A5 2.06977 0.00016 0.00000 -0.00042 -0.00043 2.06934 A6 2.13810 -0.00088 0.00000 -0.00215 -0.00221 2.13588 A7 2.04569 0.00106 0.00000 0.00536 0.00535 2.05104 A8 2.06881 -0.00157 0.00000 -0.00202 -0.00204 2.06676 A9 2.10526 0.00360 0.00000 0.00637 0.00639 2.11165 A10 2.08498 -0.00200 0.00000 -0.00385 -0.00385 2.08113 A11 2.11166 0.00001 0.00000 -0.00487 -0.00485 2.10681 A12 2.09274 -0.00014 0.00000 0.00132 0.00130 2.09403 A13 1.98748 0.00138 0.00000 0.00853 0.00847 1.99595 A14 1.37939 0.00820 0.00000 0.02260 0.02279 1.40217 A15 1.97968 0.00304 0.00000 0.01710 0.01703 1.99671 A16 2.09032 0.00132 0.00000 -0.00009 -0.00007 2.09025 A17 2.09343 -0.00310 0.00000 -0.02114 -0.02109 2.07234 A18 1.27053 0.00533 0.00000 0.00151 0.00144 1.27197 A19 2.07929 0.00458 0.00000 0.01205 0.01202 2.09131 A20 2.09625 -0.00206 0.00000 -0.00862 -0.00859 2.08766 A21 2.00091 -0.00033 0.00000 -0.00905 -0.00905 1.99186 A22 1.33153 0.00333 0.00000 -0.00084 -0.00105 1.33049 D1 1.60127 -0.00413 0.00000 -0.01058 -0.01046 1.59081 D2 -2.04738 -0.00048 0.00000 0.01129 0.01146 -2.03592 D3 -2.75513 -0.00112 0.00000 -0.00051 -0.00056 -2.75569 D4 0.65299 -0.00276 0.00000 -0.01359 -0.01357 0.63942 D5 -0.14302 0.00222 0.00000 0.02108 0.02112 -0.12190 D6 -3.01809 0.00058 0.00000 0.00799 0.00811 -3.00998 D7 0.70634 0.00241 0.00000 0.01248 0.01245 0.71879 D8 3.02931 -0.00050 0.00000 -0.01344 -0.01351 3.01579 D9 0.12323 -0.00038 0.00000 -0.01534 -0.01538 0.10785 D10 0.15078 -0.00199 0.00000 -0.02555 -0.02557 0.12520 D11 -2.75530 -0.00187 0.00000 -0.02745 -0.02744 -2.78275 D12 -0.57116 0.00228 0.00000 0.01592 0.01581 -0.55535 D13 3.04372 -0.00114 0.00000 0.00154 0.00147 3.04520 D14 2.80811 0.00232 0.00000 0.01375 0.01367 2.82178 D15 0.13980 -0.00109 0.00000 -0.00064 -0.00066 0.13914 D16 2.19598 -0.00260 0.00000 0.00838 0.00831 2.20429 D17 -1.39244 0.00026 0.00000 0.02039 0.02032 -1.37212 D18 -1.01207 0.00109 0.00000 0.01518 0.01506 -0.99701 D19 -1.91644 0.00124 0.00000 -0.00831 -0.00846 -1.92490 D20 1.73249 -0.00173 0.00000 -0.00095 -0.00108 1.73141 D21 -2.61336 -0.00541 0.00000 -0.02334 -0.02346 -2.63682 D22 0.02290 -0.00065 0.00000 -0.03822 -0.03826 -0.01536 D23 -0.01111 -0.00188 0.00000 -0.02680 -0.02681 -0.03791 D24 2.62515 0.00288 0.00000 -0.04168 -0.04160 2.58355 D25 -1.54683 0.00114 0.00000 0.00283 0.00296 -1.54387 D26 2.07361 -0.00279 0.00000 0.01723 0.01729 2.09090 Item Value Threshold Converged? Maximum Force 0.008200 0.000450 NO RMS Force 0.002830 0.000300 NO Maximum Displacement 0.088841 0.001800 NO RMS Displacement 0.027445 0.001200 NO Predicted change in Energy=-5.793023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.333471 1.555467 -0.334911 2 1 0 -1.140974 1.256532 -0.976508 3 1 0 -0.202621 2.618772 -0.252571 4 6 0 0.057185 0.755419 0.700335 5 1 0 0.589080 1.200832 1.522051 6 6 0 0.062584 -0.641649 0.607539 7 1 0 0.491360 -1.205851 1.414633 8 6 0 -0.208279 -1.270663 -0.578603 9 1 0 -0.883470 -0.837299 -1.284387 10 1 0 -0.113105 -2.338729 -0.654188 11 6 0 1.258025 0.831575 -1.951280 12 1 0 1.985326 1.442119 -1.456550 13 1 0 0.848364 1.265605 -2.847444 14 6 0 1.338683 -0.538526 -1.857048 15 1 0 0.963780 -1.151575 -2.654704 16 1 0 2.137996 -0.984829 -1.300240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073811 0.000000 3 H 1.074486 1.805627 0.000000 4 C 1.365439 2.120967 2.108937 0.000000 5 H 2.103610 3.039570 2.405541 1.075418 0.000000 6 C 2.423302 2.749699 3.382377 1.400157 2.123268 7 H 3.371369 3.800710 4.229530 2.131973 2.411060 8 C 2.839378 2.723042 3.903080 2.410634 3.340182 9 H 2.632363 2.131953 3.670508 2.713061 3.768086 10 H 3.913472 3.753173 4.974548 3.381934 4.213973 11 C 2.381077 2.624112 2.865863 2.911851 3.556383 12 H 2.578322 3.168381 2.760651 2.973456 3.298452 13 H 2.791698 2.730925 3.109501 3.670557 4.377660 14 C 3.081851 3.185323 3.862446 3.139543 3.873703 15 H 3.793728 3.611829 4.620200 3.964193 4.808274 16 H 3.673298 3.984990 4.422900 3.370540 3.891218 6 7 8 9 10 6 C 0.000000 7 H 1.074045 0.000000 8 C 1.369656 2.113454 0.000000 9 H 2.124307 3.051344 1.068559 0.000000 10 H 2.122004 2.434915 1.074959 1.801362 0.000000 11 C 3.185439 4.008522 2.907523 2.795691 3.689617 12 H 3.507063 4.181791 3.597482 3.668157 4.397954 13 H 4.023926 4.939721 3.563255 3.140796 4.327356 14 C 2.777274 3.444877 2.136243 2.314124 2.606777 15 H 3.422632 4.097028 2.387069 2.321394 2.563412 16 H 2.839847 3.182892 2.471329 3.025107 2.705158 11 12 13 14 15 11 C 0.000000 12 H 1.070742 0.000000 13 H 1.076714 1.805111 0.000000 14 C 1.375704 2.121673 2.115699 0.000000 15 H 2.124681 3.034201 2.427597 1.073609 0.000000 16 H 2.120737 2.436763 3.020173 1.071505 1.800322 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 -0.799835 1.346111 -0.467965 2 1 0 -0.567445 1.101139 -1.487305 3 1 0 -0.966811 2.392552 -0.290204 4 6 0 -1.408532 0.429083 0.340101 5 1 0 -1.947127 0.780479 1.202052 6 6 0 -1.120773 -0.939429 0.270751 7 1 0 -1.546690 -1.589494 1.012090 8 6 0 -0.116007 -1.408924 -0.532976 9 1 0 0.126647 -0.914291 -1.448550 10 1 0 0.150070 -2.450121 -0.507495 11 6 0 1.454773 0.932656 0.176489 12 1 0 1.268363 1.502462 1.063653 13 1 0 1.986465 1.467341 -0.592101 14 6 0 1.609676 -0.431678 0.261093 15 1 0 2.224160 -0.944662 -0.454374 16 1 0 1.556555 -0.912317 1.217277 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4313176 3.5188427 2.3181239 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 226.3495586529 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= 6.04D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999654 -0.001026 0.001794 -0.026231 Ang= -3.02 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=4724080. 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) = -231.598009880 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0019 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 -0.004358982 0.000810365 0.004636367 2 1 0.006979271 -0.001999566 -0.005895990 3 1 0.002262040 -0.000196675 -0.002579251 4 6 0.003624053 -0.000080529 -0.002285589 5 1 -0.001879804 0.000069381 0.001099519 6 6 -0.000653307 0.001385263 -0.001042328 7 1 0.001523093 0.000005599 -0.000814581 8 6 -0.006641930 -0.002941681 0.005603959 9 1 -0.001748791 -0.000164455 0.000146621 10 1 0.001004181 0.000194777 0.000158370 11 6 0.006384601 -0.004102659 -0.004003086 12 1 -0.001767523 0.000161840 0.002381790 13 1 -0.008532332 0.001870744 0.006448681 14 6 0.006377734 0.004511398 -0.005286553 15 1 -0.000300713 0.000915672 -0.001423193 16 1 -0.002271591 -0.000439475 0.002855264 ------------------------------------------------------------------- Cartesian Forces: Max 0.008532332 RMS 0.003428057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006636644 RMS 0.002022008 Search for a saddle point. Step number 30 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 26 27 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.16605 0.00656 0.01535 0.02066 0.02236 Eigenvalues --- 0.03009 0.03540 0.03862 0.04338 0.04832 Eigenvalues --- 0.05656 0.06359 0.09980 0.10066 0.10312 Eigenvalues --- 0.11364 0.11758 0.11861 0.12346 0.15328 Eigenvalues --- 0.15423 0.16556 0.17928 0.18604 0.19782 Eigenvalues --- 0.24172 0.28586 0.35456 0.38857 0.39042 Eigenvalues --- 0.39316 0.39576 0.39796 0.39865 0.40904 Eigenvalues --- 0.42343 0.46598 0.53639 0.68301 0.69475 Eigenvalues --- 0.80029 1.34711 Eigenvectors required to have negative eigenvalues: A4 A18 R4 R6 A22 1 -0.38122 -0.31886 -0.30319 -0.27728 -0.27447 A14 R14 D2 D24 D3 1 -0.26743 0.22825 -0.19721 -0.18326 0.16052 RFO step: Lambda0=1.625380603D-04 Lambda=-1.81901187D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05031773 RMS(Int)= 0.00148549 Iteration 2 RMS(Cart)= 0.00171442 RMS(Int)= 0.00015903 Iteration 3 RMS(Cart)= 0.00000364 RMS(Int)= 0.00015902 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015902 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02921 -0.00065 0.00000 -0.00542 -0.00544 2.02377 R2 2.03048 -0.00012 0.00000 -0.00101 -0.00101 2.02947 R3 2.58031 -0.00080 0.00000 0.00014 0.00015 2.58046 R4 5.16070 -0.00664 0.00000 -0.18887 -0.18891 4.97179 R5 2.03224 -0.00006 0.00000 -0.00046 -0.00046 2.03179 R6 2.64591 -0.00033 0.00000 -0.00250 -0.00244 2.64347 R7 2.02965 -0.00001 0.00000 0.00003 0.00003 2.02968 R8 2.58828 -0.00091 0.00000 -0.00449 -0.00443 2.58384 R9 2.01928 0.00115 0.00000 -0.00200 -0.00202 2.01726 R10 2.03138 -0.00012 0.00000 -0.00214 -0.00214 2.02924 R11 4.38680 0.00561 0.00000 -0.17012 -0.17007 4.21673 R12 2.02341 -0.00001 0.00000 0.00064 0.00064 2.02405 R13 2.03470 0.00023 0.00000 0.00372 0.00371 2.03841 R14 2.59970 -0.00322 0.00000 -0.00616 -0.00622 2.59349 R15 2.02883 0.00059 0.00000 -0.00574 -0.00579 2.02304 R16 2.02485 -0.00003 0.00000 0.00076 0.00076 2.02561 A1 1.99638 0.00035 0.00000 0.00559 0.00544 2.00182 A2 2.10023 -0.00026 0.00000 -0.00575 -0.00556 2.09466 A3 2.07932 0.00085 0.00000 0.00727 0.00717 2.08649 A4 1.43096 0.00114 0.00000 0.01103 0.01079 1.44175 A5 2.06934 0.00001 0.00000 -0.00020 -0.00033 2.06901 A6 2.13588 0.00002 0.00000 -0.00240 -0.00219 2.13370 A7 2.05104 0.00025 0.00000 0.00070 0.00058 2.05162 A8 2.06676 -0.00032 0.00000 0.00130 0.00108 2.06784 A9 2.11165 0.00079 0.00000 0.00039 0.00058 2.11223 A10 2.08113 -0.00057 0.00000 0.00296 0.00276 2.08390 A11 2.10681 0.00070 0.00000 -0.01118 -0.01151 2.09530 A12 2.09403 0.00008 0.00000 0.00709 0.00653 2.10056 A13 1.99595 0.00028 0.00000 0.02674 0.02624 2.02219 A14 1.40217 0.00484 0.00000 0.06263 0.06285 1.46503 A15 1.99671 0.00078 0.00000 0.00467 0.00471 2.00142 A16 2.09025 0.00044 0.00000 -0.00073 -0.00065 2.08961 A17 2.07234 0.00039 0.00000 -0.00196 -0.00205 2.07030 A18 1.27197 0.00349 0.00000 0.02773 0.02732 1.29929 A19 2.09131 0.00090 0.00000 -0.00950 -0.00965 2.08166 A20 2.08766 0.00016 0.00000 0.01325 0.01336 2.10102 A21 1.99186 0.00072 0.00000 -0.00405 -0.00399 1.98788 A22 1.33049 0.00379 0.00000 0.03637 0.03643 1.36692 D1 1.59081 -0.00467 0.00000 -0.04850 -0.04844 1.54237 D2 -2.03592 -0.00245 0.00000 -0.03134 -0.03122 -2.06714 D3 -2.75569 -0.00079 0.00000 -0.01954 -0.01957 -2.77525 D4 0.63942 -0.00214 0.00000 -0.01088 -0.01087 0.62855 D5 -0.12190 0.00138 0.00000 -0.00227 -0.00223 -0.12412 D6 -3.00998 0.00003 0.00000 0.00640 0.00647 -3.00351 D7 0.71879 0.00167 0.00000 0.04323 0.04336 0.76215 D8 3.01579 -0.00063 0.00000 -0.00285 -0.00290 3.01289 D9 0.10785 -0.00008 0.00000 -0.02588 -0.02593 0.08192 D10 0.12520 -0.00194 0.00000 0.00584 0.00583 0.13104 D11 -2.78275 -0.00139 0.00000 -0.01718 -0.01719 -2.79994 D12 -0.55535 0.00105 0.00000 0.02973 0.02963 -0.52572 D13 3.04520 -0.00168 0.00000 -0.03390 -0.03386 3.01133 D14 2.82178 0.00157 0.00000 0.00674 0.00662 2.82840 D15 0.13914 -0.00116 0.00000 -0.05689 -0.05687 0.08227 D16 2.20429 -0.00403 0.00000 -0.01918 -0.01927 2.18502 D17 -1.37212 -0.00150 0.00000 0.03690 0.03714 -1.33497 D18 -0.99701 0.00042 0.00000 0.02895 0.02874 -0.96827 D19 -1.92490 0.00089 0.00000 -0.04733 -0.04742 -1.97232 D20 1.73141 -0.00232 0.00000 -0.05095 -0.05117 1.68024 D21 -2.63682 -0.00409 0.00000 -0.03328 -0.03331 -2.67013 D22 -0.01536 -0.00005 0.00000 -0.03508 -0.03510 -0.05046 D23 -0.03791 -0.00060 0.00000 -0.02790 -0.02781 -0.06572 D24 2.58355 0.00343 0.00000 -0.02969 -0.02959 2.55395 D25 -1.54387 0.00043 0.00000 -0.00597 -0.00577 -1.54963 D26 2.09090 -0.00323 0.00000 -0.00930 -0.00918 2.08172 Item Value Threshold Converged? Maximum Force 0.006637 0.000450 NO RMS Force 0.002022 0.000300 NO Maximum Displacement 0.166841 0.001800 NO RMS Displacement 0.049805 0.001200 NO Predicted change in Energy=-9.110193D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.322987 1.540862 -0.358490 2 1 0 -1.099694 1.217653 -1.021181 3 1 0 -0.201220 2.606030 -0.295600 4 6 0 0.042807 0.757694 0.698621 5 1 0 0.552618 1.217146 1.526268 6 6 0 0.062137 -0.638911 0.621527 7 1 0 0.472886 -1.191698 1.445733 8 6 0 -0.196639 -1.283282 -0.556336 9 1 0 -0.852974 -0.842701 -1.273726 10 1 0 -0.062803 -2.345874 -0.634343 11 6 0 1.268855 0.841991 -1.922387 12 1 0 2.025185 1.418780 -1.429948 13 1 0 0.841431 1.311018 -2.794665 14 6 0 1.315958 -0.528597 -1.869519 15 1 0 0.875492 -1.098404 -2.661588 16 1 0 2.129410 -1.024506 -1.378241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070932 0.000000 3 H 1.073949 1.805911 0.000000 4 C 1.365519 2.115323 2.112906 0.000000 5 H 2.103280 3.036384 2.411736 1.075175 0.000000 6 C 2.420778 2.737731 3.382325 1.398865 2.122281 7 H 3.369795 3.789940 4.231950 2.131495 2.411509 8 C 2.833883 2.699308 3.898045 2.407869 3.339276 9 H 2.607664 2.090385 3.643523 2.693295 3.749483 10 H 3.905190 3.731423 4.965407 3.379361 4.212137 11 C 2.338408 2.561897 2.814141 2.894820 3.542168 12 H 2.583958 3.157912 2.766439 2.982895 3.308824 13 H 2.709916 2.630956 3.001584 3.625882 4.331592 14 C 3.041711 3.099103 3.821640 3.141783 3.893800 15 H 3.702207 3.457805 4.525488 3.928037 4.796265 16 H 3.692594 3.947389 4.448004 3.441439 3.993426 6 7 8 9 10 6 C 0.000000 7 H 1.074059 0.000000 8 C 1.367311 2.113038 0.000000 9 H 2.114460 3.045514 1.067490 0.000000 10 H 2.122861 2.438401 1.073825 1.814583 0.000000 11 C 3.181310 4.014186 2.920711 2.785876 3.687120 12 H 3.506594 4.182555 3.605668 3.663673 4.377819 13 H 4.009974 4.937650 3.580237 3.134130 4.342521 14 C 2.790976 3.484447 2.140549 2.271101 2.594059 15 H 3.413433 4.128060 2.369754 2.231399 2.558574 16 H 2.901960 3.278240 2.480524 2.989748 2.665558 11 12 13 14 15 11 C 0.000000 12 H 1.071083 0.000000 13 H 1.078679 1.809790 0.000000 14 C 1.372415 2.118608 2.113114 0.000000 15 H 2.113359 3.029018 2.413335 1.070544 0.000000 16 H 2.126137 2.446054 3.019904 1.071907 1.795760 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 -0.702608 1.371274 -0.474190 2 1 0 -0.443709 1.093384 -1.475511 3 1 0 -0.806788 2.428169 -0.314548 4 6 0 -1.389855 0.499213 0.320695 5 1 0 -1.930555 0.889560 1.164067 6 6 0 -1.175594 -0.882311 0.272672 7 1 0 -1.659316 -1.501365 1.005058 8 6 0 -0.192158 -1.415985 -0.513194 9 1 0 0.095301 -0.925456 -1.416678 10 1 0 0.042774 -2.462061 -0.452938 11 6 0 1.478712 0.869989 0.203092 12 1 0 1.335703 1.416153 1.113296 13 1 0 2.005408 1.409930 -0.568012 14 6 0 1.588539 -0.497523 0.240130 15 1 0 2.140625 -0.999276 -0.527666 16 1 0 1.578341 -1.016984 1.177702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4513885 3.5510488 2.3259842 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 226.8811325951 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= 5.78D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999702 0.001282 0.002225 0.024294 Ang= 2.80 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=4724138. 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) = -231.599030637 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.001956062 0.000660825 0.003014860 2 1 0.004235260 -0.001211538 -0.005888741 3 1 0.001706526 -0.000042477 -0.001794933 4 6 0.004801571 0.000325473 -0.000805874 5 1 -0.002104349 0.000071123 0.001354435 6 6 -0.001483599 0.001031806 0.001769956 7 1 0.002292474 0.000175729 -0.001039617 8 6 -0.002213480 0.000441432 0.002865993 9 1 -0.004652893 -0.003194243 0.000608568 10 1 -0.001729529 -0.000232679 0.000066495 11 6 0.003923940 -0.000106301 -0.004192372 12 1 -0.001797798 0.000572048 0.002154165 13 1 -0.006466132 0.001382304 0.007577492 14 6 0.007443644 0.000102594 -0.005917454 15 1 0.000392294 -0.000566090 -0.003885605 16 1 -0.002391867 0.000589994 0.004112633 ------------------------------------------------------------------- Cartesian Forces: Max 0.007577492 RMS 0.003014927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006829669 RMS 0.002038311 Search for a saddle point. Step number 31 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 25 26 27 28 29 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17122 0.00807 0.01378 0.02081 0.02605 Eigenvalues --- 0.03026 0.03551 0.03884 0.04408 0.04709 Eigenvalues --- 0.05572 0.06318 0.09996 0.10124 0.10540 Eigenvalues --- 0.11560 0.11779 0.11977 0.12444 0.15347 Eigenvalues --- 0.15542 0.16609 0.17886 0.18574 0.19772 Eigenvalues --- 0.24205 0.28371 0.35496 0.38862 0.39045 Eigenvalues --- 0.39323 0.39580 0.39795 0.39866 0.40945 Eigenvalues --- 0.42397 0.46797 0.53690 0.68371 0.69500 Eigenvalues --- 0.80145 1.34430 Eigenvectors required to have negative eigenvalues: A4 A18 R4 A22 R6 1 -0.37755 -0.32412 -0.29025 -0.28453 -0.27702 A14 R14 D24 D2 D3 1 -0.27455 0.22793 -0.19330 -0.18653 0.16270 RFO step: Lambda0=1.956013759D-06 Lambda=-1.67369829D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04051697 RMS(Int)= 0.00128371 Iteration 2 RMS(Cart)= 0.00174210 RMS(Int)= 0.00033077 Iteration 3 RMS(Cart)= 0.00000249 RMS(Int)= 0.00033077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02377 0.00160 0.00000 0.00884 0.00880 2.03257 R2 2.02947 0.00005 0.00000 0.00073 0.00073 2.03020 R3 2.58046 0.00040 0.00000 -0.00388 -0.00380 2.57666 R4 4.97179 -0.00611 0.00000 -0.13473 -0.13472 4.83707 R5 2.03179 0.00008 0.00000 0.00003 0.00003 2.03182 R6 2.64347 0.00005 0.00000 0.00852 0.00867 2.65214 R7 2.02968 -0.00001 0.00000 -0.00005 -0.00005 2.02963 R8 2.58384 0.00179 0.00000 -0.00517 -0.00510 2.57874 R9 2.01726 0.00123 0.00000 -0.00374 -0.00380 2.01346 R10 2.02924 0.00001 0.00000 0.00053 0.00053 2.02976 R11 4.21673 0.00683 0.00000 -0.10532 -0.10530 4.11143 R12 2.02405 0.00003 0.00000 0.00170 0.00170 2.02575 R13 2.03841 -0.00156 0.00000 -0.01586 -0.01594 2.02247 R14 2.59349 0.00150 0.00000 0.00098 0.00083 2.59432 R15 2.02304 0.00308 0.00000 0.00844 0.00837 2.03141 R16 2.02561 -0.00020 0.00000 -0.00134 -0.00134 2.02427 A1 2.00182 -0.00014 0.00000 0.00089 0.00090 2.00272 A2 2.09466 0.00073 0.00000 -0.00715 -0.00732 2.08735 A3 2.08649 0.00014 0.00000 0.00687 0.00701 2.09350 A4 1.44175 -0.00101 0.00000 -0.02793 -0.02754 1.41421 A5 2.06901 0.00034 0.00000 0.00623 0.00614 2.07515 A6 2.13370 -0.00047 0.00000 -0.01343 -0.01360 2.12010 A7 2.05162 0.00044 0.00000 0.00110 0.00098 2.05260 A8 2.06784 -0.00053 0.00000 -0.00162 -0.00178 2.06607 A9 2.11223 0.00103 0.00000 0.01082 0.01053 2.12276 A10 2.08390 -0.00065 0.00000 -0.00266 -0.00281 2.08109 A11 2.09530 0.00330 0.00000 0.03800 0.03742 2.13272 A12 2.10056 -0.00029 0.00000 0.00040 0.00015 2.10071 A13 2.02219 -0.00254 0.00000 -0.02135 -0.02178 2.00041 A14 1.46503 0.00261 0.00000 0.07872 0.07884 1.54387 A15 2.00142 0.00016 0.00000 -0.01635 -0.01654 1.98488 A16 2.08961 0.00008 0.00000 -0.01233 -0.01230 2.07731 A17 2.07030 0.00124 0.00000 0.02392 0.02431 2.09461 A18 1.29929 0.00186 0.00000 0.02625 0.02580 1.32509 A19 2.08166 0.00254 0.00000 0.02646 0.02603 2.10769 A20 2.10102 -0.00160 0.00000 -0.01472 -0.01560 2.08542 A21 1.98788 0.00119 0.00000 0.01965 0.01885 2.00672 A22 1.36692 0.00208 0.00000 0.03614 0.03540 1.40232 D1 1.54237 -0.00364 0.00000 -0.04883 -0.04857 1.49380 D2 -2.06714 -0.00204 0.00000 -0.04551 -0.04524 -2.11239 D3 -2.77525 -0.00043 0.00000 -0.03689 -0.03680 -2.81206 D4 0.62855 -0.00188 0.00000 -0.00999 -0.00978 0.61877 D5 -0.12412 0.00119 0.00000 -0.03524 -0.03519 -0.15932 D6 -3.00351 -0.00026 0.00000 -0.00834 -0.00817 -3.01168 D7 0.76215 0.00169 0.00000 0.05802 0.05762 0.81977 D8 3.01289 -0.00086 0.00000 0.03106 0.03104 3.04393 D9 0.08192 0.00002 0.00000 -0.00398 -0.00390 0.07802 D10 0.13104 -0.00229 0.00000 0.05695 0.05696 0.18799 D11 -2.79994 -0.00140 0.00000 0.02190 0.02201 -2.77792 D12 -0.52572 0.00015 0.00000 0.04301 0.04305 -0.48267 D13 3.01133 -0.00065 0.00000 -0.00180 -0.00213 3.00920 D14 2.82840 0.00102 0.00000 0.00751 0.00767 2.83607 D15 0.08227 0.00022 0.00000 -0.03731 -0.03751 0.04476 D16 2.18502 -0.00407 0.00000 -0.05260 -0.05281 2.13221 D17 -1.33497 -0.00289 0.00000 -0.00571 -0.00616 -1.34113 D18 -0.96827 0.00129 0.00000 0.01432 0.01482 -0.95345 D19 -1.97232 0.00241 0.00000 -0.03274 -0.03311 -2.00543 D20 1.68024 -0.00044 0.00000 -0.01940 -0.02009 1.66016 D21 -2.67013 -0.00390 0.00000 -0.02319 -0.02343 -2.69356 D22 -0.05046 0.00105 0.00000 0.05006 0.04991 -0.00055 D23 -0.06572 -0.00086 0.00000 -0.03765 -0.03759 -0.10331 D24 2.55395 0.00410 0.00000 0.03560 0.03575 2.58970 D25 -1.54963 0.00058 0.00000 0.02019 0.02143 -1.52821 D26 2.08172 -0.00324 0.00000 -0.03846 -0.03879 2.04294 Item Value Threshold Converged? Maximum Force 0.006830 0.000450 NO RMS Force 0.002038 0.000300 NO Maximum Displacement 0.121487 0.001800 NO RMS Displacement 0.039880 0.001200 NO Predicted change in Energy=-8.895620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308928 1.526115 -0.377095 2 1 0 -1.084138 1.181156 -1.038115 3 1 0 -0.191228 2.593349 -0.340275 4 6 0 0.050011 0.764307 0.695273 5 1 0 0.583216 1.227070 1.506188 6 6 0 0.056060 -0.637567 0.629026 7 1 0 0.433778 -1.186765 1.471201 8 6 0 -0.209134 -1.300103 -0.534107 9 1 0 -0.826266 -0.883955 -1.296479 10 1 0 -0.081016 -2.364870 -0.593774 11 6 0 1.264218 0.858203 -1.901565 12 1 0 2.040109 1.410824 -1.409890 13 1 0 0.826521 1.374842 -2.730377 14 6 0 1.319518 -0.513536 -1.899135 15 1 0 0.844067 -1.084343 -2.676116 16 1 0 2.133673 -1.007525 -1.408636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075590 0.000000 3 H 1.074336 1.810679 0.000000 4 C 1.363510 2.112981 2.115644 0.000000 5 H 2.105256 3.042311 2.424027 1.075194 0.000000 6 C 2.413921 2.717934 3.382235 1.403451 2.127012 7 H 3.365639 3.769322 4.238082 2.134485 2.418710 8 C 2.832335 2.678863 3.898315 2.416676 3.343237 9 H 2.630845 2.097126 3.661863 2.729781 3.781272 10 H 3.903672 3.711872 4.965918 3.386821 4.213441 11 C 2.290176 2.522821 2.750760 2.868219 3.494655 12 H 2.568644 3.154661 2.742499 2.968196 3.264937 13 H 2.617263 2.559665 2.869348 3.565221 4.246118 14 C 3.021361 3.064458 3.790136 3.158399 3.894622 15 H 3.664613 3.396102 4.478103 3.926104 4.785640 16 H 3.667384 3.909210 4.417335 3.450720 3.986669 6 7 8 9 10 6 C 0.000000 7 H 1.074034 0.000000 8 C 1.364610 2.108896 0.000000 9 H 2.132317 3.056053 1.065477 0.000000 10 H 2.120756 2.432502 1.074105 1.800639 0.000000 11 C 3.178186 4.030766 2.949406 2.787717 3.729366 12 H 3.505643 4.198625 3.629769 3.673552 4.406936 13 H 3.991114 4.936531 3.612689 3.144827 4.401607 14 C 2.829011 3.549216 2.195169 2.259379 2.663250 15 H 3.427029 4.168821 2.396662 2.175676 2.613748 16 H 2.933498 3.348915 2.517767 2.964639 2.722358 11 12 13 14 15 11 C 0.000000 12 H 1.071980 0.000000 13 H 1.070245 1.793816 0.000000 14 C 1.372856 2.112292 2.121316 0.000000 15 H 2.133059 3.042976 2.459846 1.074976 0.000000 16 H 2.116571 2.420159 3.021807 1.071197 1.809832 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 -0.578068 1.397847 -0.487457 2 1 0 -0.338627 1.068901 -1.483126 3 1 0 -0.584837 2.464025 -0.355489 4 6 0 -1.344784 0.607536 0.316729 5 1 0 -1.831660 1.049221 1.167557 6 6 0 -1.246154 -0.791905 0.277828 7 1 0 -1.805525 -1.363183 0.994970 8 6 0 -0.318131 -1.422512 -0.498877 9 1 0 0.063843 -0.987279 -1.393254 10 1 0 -0.178126 -2.484749 -0.423030 11 6 0 1.516060 0.778228 0.202184 12 1 0 1.421761 1.319497 1.122660 13 1 0 2.036853 1.316381 -0.562400 14 6 0 1.575577 -0.592846 0.238885 15 1 0 2.061741 -1.143285 -0.546121 16 1 0 1.527572 -1.097607 1.182482 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4367969 3.5545327 2.3226931 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 226.7723843197 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= 5.81D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999337 0.005773 0.000456 0.035946 Ang= 4.17 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=4724123. 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) = -231.599882151 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 -0.006406289 0.001328387 0.003510356 2 1 0.006139684 0.000457787 -0.003202253 3 1 0.001868514 -0.000416016 -0.001621554 4 6 0.005953760 -0.001432596 -0.003659211 5 1 -0.003415892 0.000235031 0.001943133 6 6 -0.004748505 0.000565432 0.001101868 7 1 0.003645905 0.000001077 -0.001618614 8 6 -0.001101858 -0.002006241 0.004284907 9 1 -0.006180971 0.000238390 0.002580519 10 1 -0.000590789 -0.000355244 0.000911695 11 6 0.009806192 -0.006378323 -0.004083951 12 1 -0.002352385 0.000215969 0.003425118 13 1 -0.008962482 0.001559066 0.001432526 14 6 0.005966825 0.005000295 -0.006362740 15 1 0.002902712 0.002412250 -0.001482050 16 1 -0.002524424 -0.001425264 0.002840251 ------------------------------------------------------------------- Cartesian Forces: Max 0.009806192 RMS 0.003751215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008873605 RMS 0.002269730 Search for a saddle point. Step number 32 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 27 28 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.17626 0.00769 0.01238 0.02115 0.02776 Eigenvalues --- 0.03091 0.03544 0.03931 0.04634 0.04927 Eigenvalues --- 0.05792 0.06335 0.09995 0.10215 0.10611 Eigenvalues --- 0.11691 0.11830 0.12135 0.12612 0.15387 Eigenvalues --- 0.15554 0.16600 0.17933 0.18600 0.19825 Eigenvalues --- 0.24155 0.28698 0.35615 0.38867 0.39048 Eigenvalues --- 0.39326 0.39583 0.39797 0.39869 0.40993 Eigenvalues --- 0.42426 0.47147 0.53853 0.68394 0.69547 Eigenvalues --- 0.80264 1.34652 Eigenvectors required to have negative eigenvalues: A4 A18 A14 A22 R6 1 -0.35905 -0.33320 -0.32060 -0.30491 -0.27626 R14 D24 R4 D3 D12 1 0.22878 -0.21848 -0.19808 0.18121 -0.16107 RFO step: Lambda0=4.771819324D-04 Lambda=-9.15248811D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03668209 RMS(Int)= 0.00068020 Iteration 2 RMS(Cart)= 0.00081397 RMS(Int)= 0.00013445 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00013445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03257 -0.00188 0.00000 -0.00916 -0.00922 2.02335 R2 2.03020 -0.00026 0.00000 -0.00169 -0.00169 2.02851 R3 2.57666 0.00063 0.00000 0.00931 0.00933 2.58599 R4 4.83707 -0.00264 0.00000 -0.07093 -0.07089 4.76617 R5 2.03182 -0.00013 0.00000 -0.00083 -0.00083 2.03099 R6 2.65214 -0.00015 0.00000 -0.01322 -0.01315 2.63899 R7 2.02963 0.00001 0.00000 0.00030 0.00030 2.02993 R8 2.57874 -0.00133 0.00000 0.00417 0.00422 2.58296 R9 2.01346 0.00250 0.00000 0.00203 0.00204 2.01550 R10 2.02976 0.00023 0.00000 0.00011 0.00011 2.02988 R11 4.11143 0.00887 0.00000 -0.05330 -0.05333 4.05810 R12 2.02575 -0.00002 0.00000 0.00005 0.00005 2.02580 R13 2.02247 0.00370 0.00000 0.01620 0.01619 2.03866 R14 2.59432 -0.00439 0.00000 0.00160 0.00153 2.59585 R15 2.03141 -0.00168 0.00000 -0.01033 -0.01039 2.02102 R16 2.02427 0.00004 0.00000 -0.00042 -0.00042 2.02385 A1 2.00272 0.00009 0.00000 -0.00132 -0.00129 2.00143 A2 2.08735 0.00046 0.00000 -0.00209 -0.00220 2.08515 A3 2.09350 0.00031 0.00000 0.00525 0.00532 2.09882 A4 1.41421 0.00452 0.00000 -0.01303 -0.01285 1.40136 A5 2.07515 -0.00062 0.00000 -0.00386 -0.00386 2.07129 A6 2.12010 0.00135 0.00000 -0.00232 -0.00238 2.11772 A7 2.05260 -0.00022 0.00000 0.00888 0.00889 2.06149 A8 2.06607 -0.00001 0.00000 0.00562 0.00552 2.07159 A9 2.12276 0.00043 0.00000 -0.00435 -0.00446 2.11830 A10 2.08109 -0.00062 0.00000 -0.00488 -0.00494 2.07615 A11 2.13272 -0.00097 0.00000 -0.01011 -0.01017 2.12255 A12 2.10071 0.00011 0.00000 -0.00724 -0.00721 2.09350 A13 2.00041 0.00096 0.00000 0.01283 0.01275 2.01315 A14 1.54387 0.00427 0.00000 0.01381 0.01389 1.55776 A15 1.98488 0.00131 0.00000 0.00920 0.00905 1.99392 A16 2.07731 0.00074 0.00000 -0.00344 -0.00345 2.07386 A17 2.09461 0.00009 0.00000 -0.01095 -0.01078 2.08383 A18 1.32509 0.00442 0.00000 -0.00870 -0.00874 1.31635 A19 2.10769 -0.00024 0.00000 -0.00936 -0.00928 2.09841 A20 2.08542 0.00161 0.00000 0.01495 0.01498 2.10040 A21 2.00672 0.00016 0.00000 -0.00231 -0.00236 2.00437 A22 1.40232 0.00475 0.00000 0.01057 0.01001 1.41233 D1 1.49380 -0.00278 0.00000 -0.03428 -0.03416 1.45964 D2 -2.11239 -0.00083 0.00000 -0.02884 -0.02870 -2.14109 D3 -2.81206 -0.00013 0.00000 0.01726 0.01725 -2.79480 D4 0.61877 -0.00210 0.00000 0.00497 0.00506 0.62383 D5 -0.15932 0.00186 0.00000 0.02111 0.02111 -0.13821 D6 -3.01168 -0.00010 0.00000 0.00882 0.00892 -3.00276 D7 0.81977 0.00073 0.00000 0.02393 0.02369 0.84346 D8 3.04393 -0.00157 0.00000 -0.03223 -0.03233 3.01161 D9 0.07802 -0.00019 0.00000 -0.00805 -0.00802 0.07000 D10 0.18799 -0.00344 0.00000 -0.04237 -0.04244 0.14555 D11 -2.77792 -0.00207 0.00000 -0.01819 -0.01813 -2.79605 D12 -0.48267 -0.00004 0.00000 -0.02754 -0.02758 -0.51025 D13 3.00920 -0.00056 0.00000 -0.01453 -0.01465 2.99455 D14 2.83607 0.00128 0.00000 -0.00418 -0.00423 2.83184 D15 0.04476 0.00076 0.00000 0.00883 0.00870 0.05346 D16 2.13221 -0.00213 0.00000 0.00253 0.00235 2.13456 D17 -1.34113 -0.00177 0.00000 -0.01323 -0.01348 -1.35462 D18 -0.95345 0.00078 0.00000 0.04479 0.04490 -0.90855 D19 -2.00543 0.00207 0.00000 -0.03598 -0.03621 -2.04164 D20 1.66016 -0.00224 0.00000 -0.02544 -0.02577 1.63439 D21 -2.69356 -0.00449 0.00000 -0.01571 -0.01595 -2.70952 D22 -0.00055 -0.00057 0.00000 -0.00788 -0.00789 -0.00845 D23 -0.10331 0.00020 0.00000 -0.02327 -0.02334 -0.12665 D24 2.58970 0.00412 0.00000 -0.01544 -0.01529 2.57442 D25 -1.52821 0.00064 0.00000 -0.02475 -0.02441 -1.55262 D26 2.04294 -0.00348 0.00000 -0.03656 -0.03642 2.00652 Item Value Threshold Converged? Maximum Force 0.008874 0.000450 NO RMS Force 0.002270 0.000300 NO Maximum Displacement 0.096152 0.001800 NO RMS Displacement 0.036579 0.001200 NO Predicted change in Energy=-2.298297D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299938 1.512055 -0.402534 2 1 0 -1.062556 1.157001 -1.064932 3 1 0 -0.183421 2.578998 -0.384257 4 6 0 0.047450 0.761774 0.687903 5 1 0 0.554527 1.242640 1.504441 6 6 0 0.061596 -0.633633 0.634702 7 1 0 0.455597 -1.177741 1.472915 8 6 0 -0.191933 -1.303902 -0.529223 9 1 0 -0.827037 -0.895612 -1.282542 10 1 0 -0.043450 -2.366574 -0.579342 11 6 0 1.265891 0.867824 -1.871173 12 1 0 2.054498 1.388877 -1.365406 13 1 0 0.839612 1.408068 -2.701992 14 6 0 1.292850 -0.505222 -1.902363 15 1 0 0.793186 -1.035950 -2.684951 16 1 0 2.093592 -1.041401 -1.435124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070710 0.000000 3 H 1.073442 1.805068 0.000000 4 C 1.368448 2.112048 2.122529 0.000000 5 H 2.106952 3.037099 2.428498 1.074753 0.000000 6 C 2.410506 2.712719 3.379246 1.396492 2.125988 7 H 3.364987 3.767821 4.239165 2.131794 2.422607 8 C 2.820874 2.664773 3.885614 2.409506 3.343332 9 H 2.617080 2.077510 3.646104 2.719248 3.774668 10 H 3.891119 3.699994 4.951397 3.376497 4.210244 11 C 2.241373 2.480990 2.690640 2.836321 3.470058 12 H 2.546696 3.140075 2.717963 2.938975 3.241500 13 H 2.568442 2.522150 2.790980 3.540706 4.219327 14 C 2.975880 3.002035 3.741181 3.140983 3.899546 15 H 3.591194 3.298071 4.394861 3.894108 4.774928 16 H 3.649022 3.864102 4.404134 3.456209 4.028227 6 7 8 9 10 6 C 0.000000 7 H 1.074193 0.000000 8 C 1.366843 2.108025 0.000000 9 H 2.129349 3.052423 1.066558 0.000000 10 H 2.118496 2.423661 1.074165 1.808929 0.000000 11 C 3.159764 4.002979 2.939809 2.799382 3.720824 12 H 3.473130 4.147298 3.605096 3.678179 4.372950 13 H 3.988405 4.925822 3.624885 3.177971 4.419656 14 C 2.822972 3.542001 2.174392 2.242878 2.645885 15 H 3.423036 4.173957 2.385251 2.147456 2.627567 16 H 2.929072 3.340406 2.472487 2.928244 2.656199 11 12 13 14 15 11 C 0.000000 12 H 1.072006 0.000000 13 H 1.078813 1.806316 0.000000 14 C 1.373665 2.110934 2.122619 0.000000 15 H 2.123685 3.035110 2.444518 1.069476 0.000000 16 H 2.126116 2.431592 3.029409 1.070975 1.803650 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 -0.492745 1.405006 -0.494970 2 1 0 -0.252542 1.056991 -1.478641 3 1 0 -0.442801 2.470197 -0.371880 4 6 0 -1.316571 0.656805 0.301370 5 1 0 -1.808412 1.135421 1.128481 6 6 0 -1.280288 -0.738977 0.275520 7 1 0 -1.855594 -1.283377 1.001152 8 6 0 -0.366281 -1.413014 -0.485087 9 1 0 0.022359 -1.000276 -1.388499 10 1 0 -0.267664 -2.478080 -0.386397 11 6 0 1.517907 0.727977 0.227985 12 1 0 1.431172 1.240557 1.165500 13 1 0 2.071941 1.269041 -0.523103 14 6 0 1.540661 -0.645493 0.223764 15 1 0 2.004976 -1.173853 -0.581859 16 1 0 1.480472 -1.190438 1.143764 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4670090 3.6141855 2.3504305 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 227.6583651698 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= 5.68D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 0.000631 0.003511 0.019334 Ang= 2.25 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=4724155. 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) = -231.600217144 A.U. after 12 cycles NFock= 12 Conv=0.63D-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 0.000354490 0.000595255 -0.000066924 2 1 0.002185792 -0.000209570 -0.004377447 3 1 0.000990157 0.000221187 -0.000133646 4 6 0.004422130 -0.000464346 -0.000652591 5 1 -0.002775972 -0.000235021 0.002020901 6 6 -0.001826040 0.002273897 0.002972772 7 1 0.002580943 0.000577770 -0.000887393 8 6 0.000677260 -0.000502466 -0.001199912 9 1 -0.007338176 -0.001945805 0.003460191 10 1 -0.001550329 -0.000210111 -0.000229101 11 6 0.003179575 0.002158448 -0.004489151 12 1 -0.001987057 0.000925883 0.002003703 13 1 -0.004390320 -0.000857885 0.005746254 14 6 0.003591879 -0.002666699 -0.000066047 15 1 0.002426858 0.000062382 -0.005485642 16 1 -0.000541191 0.000277081 0.001384034 ------------------------------------------------------------------- Cartesian Forces: Max 0.007338176 RMS 0.002549515 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007035571 RMS 0.001630708 Search for a saddle point. Step number 33 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18419 0.00897 0.01175 0.02107 0.02864 Eigenvalues --- 0.03116 0.03580 0.03934 0.04664 0.04876 Eigenvalues --- 0.05838 0.06323 0.09952 0.10292 0.10650 Eigenvalues --- 0.11760 0.11823 0.12169 0.12732 0.15347 Eigenvalues --- 0.15559 0.16604 0.17862 0.18689 0.19793 Eigenvalues --- 0.24013 0.28438 0.35816 0.38867 0.39050 Eigenvalues --- 0.39328 0.39583 0.39796 0.39872 0.41021 Eigenvalues --- 0.42422 0.47169 0.53887 0.68454 0.69548 Eigenvalues --- 0.80328 1.34379 Eigenvectors required to have negative eigenvalues: A4 A18 A14 A22 R6 1 0.36650 0.32582 0.30406 0.29606 0.27542 R4 R14 D24 D3 D12 1 0.23475 -0.23108 0.21233 -0.17593 0.16590 RFO step: Lambda0=3.708502812D-05 Lambda=-5.83790176D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03293949 RMS(Int)= 0.00078187 Iteration 2 RMS(Cart)= 0.00097879 RMS(Int)= 0.00013784 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00013784 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02335 0.00204 0.00000 0.00575 0.00585 2.02920 R2 2.02851 0.00033 0.00000 0.00145 0.00145 2.02996 R3 2.58599 0.00115 0.00000 -0.00386 -0.00375 2.58224 R4 4.76617 -0.00481 0.00000 -0.07813 -0.07806 4.68811 R5 2.03099 0.00012 0.00000 0.00021 0.00021 2.03120 R6 2.63899 -0.00074 0.00000 0.00634 0.00634 2.64533 R7 2.02993 -0.00004 0.00000 0.00020 0.00020 2.03013 R8 2.58296 0.00320 0.00000 0.00028 0.00017 2.58313 R9 2.01550 0.00075 0.00000 -0.00055 -0.00065 2.01485 R10 2.02988 0.00000 0.00000 -0.00022 -0.00022 2.02966 R11 4.05810 0.00704 0.00000 -0.05571 -0.05578 4.00233 R12 2.02580 -0.00007 0.00000 0.00015 0.00015 2.02595 R13 2.03866 -0.00180 0.00000 -0.00933 -0.00944 2.02922 R14 2.59585 0.00285 0.00000 -0.00234 -0.00234 2.59351 R15 2.02102 0.00289 0.00000 0.00773 0.00783 2.02885 R16 2.02385 0.00006 0.00000 -0.00008 -0.00008 2.02377 A1 2.00143 0.00038 0.00000 0.00723 0.00717 2.00860 A2 2.08515 0.00046 0.00000 -0.00627 -0.00623 2.07892 A3 2.09882 -0.00056 0.00000 -0.00011 -0.00012 2.09870 A4 1.40136 -0.00112 0.00000 0.00748 0.00791 1.40927 A5 2.07129 0.00077 0.00000 0.00697 0.00700 2.07829 A6 2.11772 -0.00051 0.00000 -0.00307 -0.00310 2.11462 A7 2.06149 -0.00001 0.00000 -0.00412 -0.00413 2.05736 A8 2.07159 -0.00095 0.00000 -0.00862 -0.00851 2.06308 A9 2.11830 0.00075 0.00000 0.01028 0.01000 2.12830 A10 2.07615 0.00010 0.00000 -0.00029 -0.00017 2.07598 A11 2.12255 0.00084 0.00000 0.00468 0.00446 2.12701 A12 2.09350 0.00069 0.00000 0.00491 0.00508 2.09858 A13 2.01315 -0.00156 0.00000 -0.00896 -0.00888 2.00427 A14 1.55776 -0.00148 0.00000 0.03070 0.03059 1.58835 A15 1.99392 -0.00007 0.00000 -0.00582 -0.00589 1.98803 A16 2.07386 0.00103 0.00000 0.00947 0.00944 2.08330 A17 2.08383 0.00025 0.00000 0.00640 0.00634 2.09016 A18 1.31635 0.00083 0.00000 0.01280 0.01255 1.32890 A19 2.09841 -0.00006 0.00000 -0.00718 -0.00706 2.09135 A20 2.10040 -0.00036 0.00000 0.00513 0.00505 2.10545 A21 2.00437 0.00102 0.00000 0.00975 0.00959 2.01396 A22 1.41233 0.00047 0.00000 0.03860 0.03845 1.45078 D1 1.45964 -0.00094 0.00000 -0.01219 -0.01211 1.44752 D2 -2.14109 -0.00049 0.00000 -0.01017 -0.01018 -2.15127 D3 -2.79480 0.00016 0.00000 -0.01780 -0.01769 -2.81249 D4 0.62383 -0.00092 0.00000 -0.01626 -0.01610 0.60773 D5 -0.13821 0.00089 0.00000 -0.01387 -0.01385 -0.15206 D6 -3.00276 -0.00018 0.00000 -0.01233 -0.01226 -3.01502 D7 0.84346 0.00023 0.00000 0.04714 0.04732 0.89077 D8 3.01161 -0.00161 0.00000 -0.02115 -0.02118 2.99043 D9 0.07000 -0.00097 0.00000 -0.02894 -0.02885 0.04115 D10 0.14555 -0.00280 0.00000 -0.02132 -0.02131 0.12424 D11 -2.79605 -0.00216 0.00000 -0.02911 -0.02899 -2.82504 D12 -0.51025 -0.00073 0.00000 0.00155 0.00153 -0.50873 D13 2.99455 -0.00031 0.00000 0.00131 0.00117 2.99572 D14 2.83184 0.00003 0.00000 -0.00534 -0.00528 2.82655 D15 0.05346 0.00045 0.00000 -0.00558 -0.00564 0.04782 D16 2.13456 -0.00215 0.00000 -0.01971 -0.02006 2.11450 D17 -1.35462 -0.00213 0.00000 -0.01692 -0.01716 -1.37178 D18 -0.90855 0.00169 0.00000 0.04831 0.04861 -0.85995 D19 -2.04164 0.00237 0.00000 -0.01494 -0.01500 -2.05665 D20 1.63439 -0.00020 0.00000 -0.03633 -0.03642 1.59797 D21 -2.70952 -0.00235 0.00000 -0.04987 -0.04996 -2.75948 D22 -0.00845 -0.00054 0.00000 -0.02740 -0.02739 -0.03584 D23 -0.12665 -0.00001 0.00000 -0.03217 -0.03207 -0.15872 D24 2.57442 0.00180 0.00000 -0.00970 -0.00950 2.56492 D25 -1.55262 0.00032 0.00000 -0.01305 -0.01273 -1.56535 D26 2.00652 -0.00107 0.00000 -0.03352 -0.03334 1.97317 Item Value Threshold Converged? Maximum Force 0.007036 0.000450 NO RMS Force 0.001631 0.000300 NO Maximum Displacement 0.106210 0.001800 NO RMS Displacement 0.032776 0.001200 NO Predicted change in Energy=-2.794222D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294404 1.511183 -0.410561 2 1 0 -1.030249 1.131813 -1.094424 3 1 0 -0.199688 2.581025 -0.390883 4 6 0 0.035214 0.770638 0.689514 5 1 0 0.520308 1.253663 1.518191 6 6 0 0.063577 -0.628017 0.639157 7 1 0 0.463481 -1.158493 1.483424 8 6 0 -0.188325 -1.315381 -0.515218 9 1 0 -0.830946 -0.927583 -1.272489 10 1 0 -0.029369 -2.376722 -0.558443 11 6 0 1.286862 0.870531 -1.865200 12 1 0 2.080460 1.375990 -1.351313 13 1 0 0.860296 1.437078 -2.671518 14 6 0 1.287932 -0.500716 -1.922092 15 1 0 0.736982 -1.003542 -2.694286 16 1 0 2.088333 -1.064264 -1.487736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073805 0.000000 3 H 1.074207 1.812462 0.000000 4 C 1.366463 2.109050 2.121306 0.000000 5 H 2.109540 3.040531 2.434101 1.074866 0.000000 6 C 2.409614 2.701622 3.380568 1.399848 2.126505 7 H 3.359873 3.757929 4.235188 2.129613 2.413076 8 C 2.830490 2.651995 3.898406 2.419261 3.352149 9 H 2.641662 2.076665 3.672335 2.735624 3.790991 10 H 3.899734 3.687662 4.963501 3.386361 4.218323 11 C 2.242056 2.455885 2.703559 2.846606 3.490234 12 H 2.557982 3.130834 2.752019 2.952026 3.268500 13 H 2.539832 2.480841 2.762874 3.524406 4.207481 14 C 2.972584 2.953668 3.748966 3.163247 3.937340 15 H 3.550070 3.200376 4.362584 3.884623 4.784024 16 H 3.670242 3.834450 4.441426 3.510353 4.106956 6 7 8 9 10 6 C 0.000000 7 H 1.074297 0.000000 8 C 1.366933 2.108088 0.000000 9 H 2.131736 3.053508 1.066212 0.000000 10 H 2.121522 2.428210 1.074048 1.803438 0.000000 11 C 3.164471 4.001022 2.962573 2.840709 3.739616 12 H 3.470710 4.132064 3.617999 3.713346 4.377541 13 H 3.982455 4.915078 3.650379 3.226329 4.449906 14 C 2.841698 3.565099 2.195976 2.256954 2.667250 15 H 3.421452 4.189520 2.387839 2.117941 2.652309 16 H 2.968775 3.387745 2.488377 2.930393 2.659097 11 12 13 14 15 11 C 0.000000 12 H 1.072085 0.000000 13 H 1.073817 1.798742 0.000000 14 C 1.372427 2.115636 2.121216 0.000000 15 H 2.121768 3.044779 2.443839 1.073622 0.000000 16 H 2.127972 2.444077 3.027562 1.070931 1.812622 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 -0.470682 1.405777 -0.500036 2 1 0 -0.204660 1.026322 -1.468697 3 1 0 -0.421008 2.474168 -0.400074 4 6 0 -1.317227 0.679236 0.289091 5 1 0 -1.823815 1.168783 1.100909 6 6 0 -1.291075 -0.720354 0.282756 7 1 0 -1.873141 -1.242414 1.019482 8 6 0 -0.393099 -1.423498 -0.470725 9 1 0 -0.002022 -1.038736 -1.384960 10 1 0 -0.306336 -2.487807 -0.355409 11 6 0 1.528778 0.715168 0.242953 12 1 0 1.443209 1.216826 1.186555 13 1 0 2.065748 1.274367 -0.500042 14 6 0 1.548966 -0.656703 0.209509 15 1 0 1.974881 -1.164028 -0.635406 16 1 0 1.513175 -1.225241 1.116359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4562565 3.5892670 2.3332490 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 227.2573232681 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= 5.67D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.002315 -0.000293 0.005458 Ang= 0.68 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=4724153. 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) = -231.600512685 A.U. after 12 cycles NFock= 12 Conv=0.64D-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 -0.004146651 0.000049961 0.001253989 2 1 0.003490382 0.001887235 -0.002498349 3 1 0.001155057 -0.000394110 -0.001008667 4 6 0.005421355 -0.001641839 -0.002331955 5 1 -0.002642145 0.000118467 0.001305848 6 6 -0.002672377 0.000084653 0.001685365 7 1 0.002414892 0.000044172 -0.001068555 8 6 -0.000014457 0.000796500 0.002686917 9 1 -0.006645759 -0.000549722 0.003256164 10 1 -0.000721907 -0.000214791 0.000489905 11 6 0.005698887 -0.001254382 -0.003316947 12 1 -0.001452932 -0.000112693 0.002379540 13 1 -0.006108399 0.000277239 0.002829487 14 6 0.002166551 -0.000070731 -0.003873240 15 1 0.005394741 0.001027805 -0.003745849 16 1 -0.001337237 -0.000047765 0.001956348 ------------------------------------------------------------------- Cartesian Forces: Max 0.006645759 RMS 0.002653334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008494817 RMS 0.001527430 Search for a saddle point. Step number 34 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18527 0.01016 0.01151 0.02116 0.02819 Eigenvalues --- 0.03099 0.03578 0.03937 0.04687 0.04817 Eigenvalues --- 0.05864 0.06335 0.09997 0.10422 0.10675 Eigenvalues --- 0.11817 0.11851 0.12249 0.12782 0.15353 Eigenvalues --- 0.15591 0.16593 0.17858 0.18689 0.19888 Eigenvalues --- 0.23852 0.28489 0.35912 0.38869 0.39054 Eigenvalues --- 0.39331 0.39582 0.39795 0.39875 0.41048 Eigenvalues --- 0.42437 0.47300 0.53970 0.68502 0.69598 Eigenvalues --- 0.80398 1.34243 Eigenvectors required to have negative eigenvalues: A4 A18 A14 A22 R6 1 0.36962 0.32750 0.31074 0.30834 0.27559 R14 D24 R4 D3 D12 1 -0.23194 0.21267 0.20518 -0.17792 0.16985 RFO step: Lambda0=1.472873762D-05 Lambda=-4.23330885D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02877225 RMS(Int)= 0.00050010 Iteration 2 RMS(Cart)= 0.00060363 RMS(Int)= 0.00010212 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00010212 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02920 -0.00086 0.00000 -0.00411 -0.00412 2.02508 R2 2.02996 -0.00031 0.00000 -0.00074 -0.00074 2.02921 R3 2.58224 0.00117 0.00000 0.00352 0.00356 2.58580 R4 4.68811 -0.00284 0.00000 -0.03663 -0.03661 4.65150 R5 2.03120 -0.00013 0.00000 -0.00067 -0.00067 2.03054 R6 2.64533 -0.00086 0.00000 -0.00604 -0.00600 2.63933 R7 2.03013 0.00004 0.00000 0.00017 0.00017 2.03029 R8 2.58313 -0.00091 0.00000 -0.00161 -0.00160 2.58153 R9 2.01485 0.00176 0.00000 0.00295 0.00293 2.01778 R10 2.02966 0.00009 0.00000 0.00085 0.00085 2.03051 R11 4.00233 0.00849 0.00000 -0.01458 -0.01459 3.98774 R12 2.02595 0.00001 0.00000 0.00060 0.00060 2.02655 R13 2.02922 0.00137 0.00000 0.00215 0.00212 2.03134 R14 2.59351 -0.00028 0.00000 0.00194 0.00190 2.59541 R15 2.02885 -0.00093 0.00000 -0.00658 -0.00659 2.02226 R16 2.02377 -0.00018 0.00000 -0.00105 -0.00105 2.02272 A1 2.00860 -0.00082 0.00000 -0.00449 -0.00454 2.00406 A2 2.07892 0.00175 0.00000 0.00708 0.00708 2.08600 A3 2.09870 -0.00025 0.00000 0.00111 0.00113 2.09983 A4 1.40927 0.00045 0.00000 -0.01911 -0.01898 1.39028 A5 2.07829 -0.00034 0.00000 -0.00036 -0.00038 2.07791 A6 2.11462 0.00099 0.00000 -0.00061 -0.00065 2.11397 A7 2.05736 -0.00027 0.00000 0.00396 0.00393 2.06129 A8 2.06308 0.00040 0.00000 0.00325 0.00326 2.06634 A9 2.12830 -0.00054 0.00000 -0.00286 -0.00291 2.12539 A10 2.07598 -0.00003 0.00000 -0.00072 -0.00069 2.07529 A11 2.12701 0.00098 0.00000 0.01010 0.01004 2.13705 A12 2.09858 -0.00042 0.00000 -0.00664 -0.00660 2.09198 A13 2.00427 -0.00039 0.00000 -0.00138 -0.00139 2.00289 A14 1.58835 0.00067 0.00000 0.02175 0.02187 1.61023 A15 1.98803 0.00108 0.00000 0.00739 0.00733 1.99536 A16 2.08330 -0.00034 0.00000 -0.00833 -0.00835 2.07495 A17 2.09016 0.00062 0.00000 0.00828 0.00833 2.09850 A18 1.32890 0.00233 0.00000 0.00807 0.00777 1.33667 A19 2.09135 0.00083 0.00000 0.00289 0.00290 2.09425 A20 2.10545 -0.00023 0.00000 -0.00094 -0.00093 2.10452 A21 2.01396 0.00022 0.00000 0.00287 0.00281 2.01677 A22 1.45078 0.00084 0.00000 0.00601 0.00578 1.45656 D1 1.44752 -0.00129 0.00000 -0.01898 -0.01883 1.42869 D2 -2.15127 0.00011 0.00000 -0.01064 -0.01049 -2.16175 D3 -2.81249 0.00028 0.00000 0.00577 0.00579 -2.80670 D4 0.60773 -0.00125 0.00000 -0.00724 -0.00714 0.60058 D5 -0.15206 0.00164 0.00000 0.01319 0.01322 -0.13883 D6 -3.01502 0.00012 0.00000 0.00018 0.00029 -3.01473 D7 0.89077 0.00029 0.00000 0.03696 0.03691 0.92768 D8 2.99043 -0.00076 0.00000 -0.01184 -0.01191 2.97852 D9 0.04115 0.00027 0.00000 -0.00982 -0.00981 0.03134 D10 0.12424 -0.00225 0.00000 -0.02405 -0.02407 0.10017 D11 -2.82504 -0.00122 0.00000 -0.02203 -0.02197 -2.84701 D12 -0.50873 0.00011 0.00000 0.00473 0.00462 -0.50411 D13 2.99572 -0.00035 0.00000 -0.00176 -0.00186 2.99386 D14 2.82655 0.00109 0.00000 0.00635 0.00631 2.83286 D15 0.04782 0.00063 0.00000 -0.00013 -0.00017 0.04764 D16 2.11450 -0.00165 0.00000 -0.01937 -0.01957 2.09493 D17 -1.37178 -0.00124 0.00000 -0.01440 -0.01456 -1.38634 D18 -0.85995 0.00097 0.00000 0.03881 0.03888 -0.82107 D19 -2.05665 0.00232 0.00000 -0.01655 -0.01661 -2.07326 D20 1.59797 -0.00024 0.00000 -0.02822 -0.02856 1.56941 D21 -2.75948 -0.00242 0.00000 -0.02374 -0.02384 -2.78332 D22 -0.03584 -0.00012 0.00000 -0.00981 -0.00979 -0.04562 D23 -0.15872 0.00070 0.00000 -0.00651 -0.00650 -0.16523 D24 2.56492 0.00301 0.00000 0.00741 0.00755 2.57247 D25 -1.56535 0.00076 0.00000 -0.01880 -0.01846 -1.58381 D26 1.97317 -0.00131 0.00000 -0.03114 -0.03097 1.94221 Item Value Threshold Converged? Maximum Force 0.008495 0.000450 NO RMS Force 0.001527 0.000300 NO Maximum Displacement 0.075772 0.001800 NO RMS Displacement 0.028633 0.001200 NO Predicted change in Energy=-2.051012D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298843 1.502500 -0.426506 2 1 0 -1.024720 1.116184 -1.113703 3 1 0 -0.211819 2.572740 -0.417061 4 6 0 0.036125 0.772572 0.681362 5 1 0 0.506540 1.268505 1.510421 6 6 0 0.073982 -0.623035 0.642012 7 1 0 0.486957 -1.146851 1.484254 8 6 0 -0.184422 -1.317621 -0.505585 9 1 0 -0.832826 -0.944350 -1.267395 10 1 0 -0.015112 -2.378182 -0.538662 11 6 0 1.296629 0.872906 -1.847710 12 1 0 2.096902 1.343844 -1.311216 13 1 0 0.877419 1.473388 -2.634586 14 6 0 1.273410 -0.497466 -1.936335 15 1 0 0.707457 -0.974000 -2.709507 16 1 0 2.062783 -1.083933 -1.513662 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071624 0.000000 3 H 1.073813 1.807670 0.000000 4 C 1.368346 2.113224 2.123349 0.000000 5 H 2.110706 3.042036 2.435622 1.074514 0.000000 6 C 2.408035 2.704545 3.378801 1.396675 2.125833 7 H 3.359694 3.762429 4.235403 2.128865 2.415577 8 C 2.823549 2.645622 3.891464 2.413791 3.351082 9 H 2.641838 2.075150 3.671327 2.738713 3.795641 10 H 3.892657 3.682469 4.956320 3.379102 4.215351 11 C 2.227496 2.446755 2.685444 2.827568 3.472432 12 H 2.558804 3.136138 2.764035 2.922930 3.239840 13 H 2.502010 2.461466 2.704151 3.492052 4.166607 14 C 2.958281 2.926088 3.733666 3.161677 3.948021 15 H 3.515365 3.148952 4.322007 3.872879 4.782990 16 H 3.667264 3.812238 4.443828 3.517397 4.135328 6 7 8 9 10 6 C 0.000000 7 H 1.074385 0.000000 8 C 1.366089 2.106981 0.000000 9 H 2.138078 3.058497 1.067761 0.000000 10 H 2.117184 2.420834 1.074500 1.804323 0.000000 11 C 3.151416 3.979569 2.965336 2.858980 3.742171 12 H 3.431606 4.075553 3.596787 3.717669 4.348669 13 H 3.971976 4.897239 3.667408 3.261841 4.474830 14 C 2.846448 3.569402 2.201130 2.254644 2.674111 15 H 3.428870 4.203109 2.402249 2.110223 2.684474 16 H 2.968954 3.387431 2.474017 2.909413 2.635024 11 12 13 14 15 11 C 0.000000 12 H 1.072402 0.000000 13 H 1.074937 1.804225 0.000000 14 C 1.373431 2.111714 2.128057 0.000000 15 H 2.121528 3.042725 2.454427 1.070132 0.000000 16 H 2.127863 2.436442 3.033389 1.070377 1.810812 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 -0.439018 1.403457 -0.511347 2 1 0 -0.169033 1.013771 -1.472404 3 1 0 -0.368893 2.471239 -0.421922 4 6 0 -1.301537 0.699005 0.283749 5 1 0 -1.809458 1.208253 1.082036 6 6 0 -1.300452 -0.697656 0.289831 7 1 0 -1.883435 -1.205746 1.035672 8 6 0 -0.420063 -1.419649 -0.465047 9 1 0 -0.020738 -1.054246 -1.385446 10 1 0 -0.352853 -2.484319 -0.336555 11 6 0 1.525955 0.695951 0.263286 12 1 0 1.427011 1.164059 1.223041 13 1 0 2.059586 1.282426 -0.462505 14 6 0 1.544255 -0.675547 0.192781 15 1 0 1.959877 -1.161579 -0.665249 16 1 0 1.503096 -1.267212 1.083817 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4627314 3.6047404 2.3449415 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 227.5320303683 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= 5.65D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000311 0.000754 0.007281 Ang= 0.84 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=4724153. 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) = -231.600744973 A.U. after 11 cycles NFock= 11 Conv=0.77D-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 -0.001480181 0.000295972 0.002797783 2 1 0.002185753 0.000765306 -0.002867417 3 1 0.001035068 0.000023145 -0.000317120 4 6 0.003490302 0.001096766 -0.002106989 5 1 -0.001932429 0.000175256 0.001073000 6 6 -0.002966697 -0.000423680 0.001442550 7 1 0.001879865 0.000177970 -0.000939242 8 6 0.000467901 -0.001224087 0.000584681 9 1 -0.006327282 -0.000594474 0.004987742 10 1 -0.000895774 -0.000047647 -0.000043482 11 6 0.004350830 -0.001723981 -0.003078571 12 1 -0.001807291 0.000722286 0.001585180 13 1 -0.004277262 -0.000806745 0.002613525 14 6 0.002773848 0.001734565 -0.001317122 15 1 0.004005370 -0.000132464 -0.005640060 16 1 -0.000502021 -0.000038187 0.001225543 ------------------------------------------------------------------- Cartesian Forces: Max 0.006327282 RMS 0.002312853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008445589 RMS 0.001414169 Search for a saddle point. Step number 35 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18740 0.00921 0.01197 0.02188 0.02873 Eigenvalues --- 0.03111 0.03577 0.03940 0.04674 0.05043 Eigenvalues --- 0.05864 0.06328 0.10276 0.10494 0.10702 Eigenvalues --- 0.11845 0.11926 0.12331 0.12794 0.15331 Eigenvalues --- 0.15580 0.16686 0.17669 0.18703 0.19750 Eigenvalues --- 0.23502 0.28220 0.36111 0.38870 0.39056 Eigenvalues --- 0.39336 0.39581 0.39796 0.39879 0.41071 Eigenvalues --- 0.42438 0.47381 0.53905 0.68518 0.69630 Eigenvalues --- 0.80396 1.33584 Eigenvectors required to have negative eigenvalues: A4 A14 A18 A22 R6 1 -0.35458 -0.34135 -0.33138 -0.32560 -0.27241 R14 D24 D21 D3 D12 1 0.23066 -0.21425 0.17722 0.17106 -0.17104 RFO step: Lambda0=6.402738704D-05 Lambda=-4.22801589D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02840709 RMS(Int)= 0.00052674 Iteration 2 RMS(Cart)= 0.00063652 RMS(Int)= 0.00010937 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00010937 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02508 0.00112 0.00000 0.00367 0.00366 2.02873 R2 2.02921 0.00010 0.00000 0.00018 0.00018 2.02939 R3 2.58580 -0.00031 0.00000 -0.00057 -0.00055 2.58525 R4 4.65150 -0.00215 0.00000 -0.02185 -0.02182 4.62968 R5 2.03054 0.00006 0.00000 -0.00012 -0.00012 2.03041 R6 2.63933 0.00135 0.00000 0.00426 0.00429 2.64362 R7 2.03029 -0.00010 0.00000 -0.00009 -0.00009 2.03020 R8 2.58153 0.00064 0.00000 0.00382 0.00383 2.58536 R9 2.01778 0.00036 0.00000 -0.00257 -0.00258 2.01520 R10 2.03051 -0.00009 0.00000 -0.00044 -0.00044 2.03007 R11 3.98774 0.00845 0.00000 0.00654 0.00652 3.99426 R12 2.02655 -0.00024 0.00000 -0.00100 -0.00100 2.02555 R13 2.03134 -0.00024 0.00000 -0.00047 -0.00049 2.03084 R14 2.59541 -0.00084 0.00000 0.00117 0.00113 2.59654 R15 2.02226 0.00174 0.00000 0.00682 0.00680 2.02906 R16 2.02272 0.00013 0.00000 0.00035 0.00035 2.02307 A1 2.00406 0.00036 0.00000 0.00631 0.00631 2.01036 A2 2.08600 0.00018 0.00000 -0.00480 -0.00489 2.08110 A3 2.09983 -0.00022 0.00000 0.00231 0.00236 2.10219 A4 1.39028 0.00226 0.00000 -0.00359 -0.00329 1.38700 A5 2.07791 -0.00033 0.00000 0.00222 0.00218 2.08009 A6 2.11397 0.00068 0.00000 -0.00059 -0.00070 2.11327 A7 2.06129 -0.00012 0.00000 0.00322 0.00316 2.06445 A8 2.06634 -0.00038 0.00000 -0.00347 -0.00354 2.06280 A9 2.12539 0.00068 0.00000 0.00570 0.00554 2.13093 A10 2.07529 -0.00044 0.00000 -0.00646 -0.00652 2.06877 A11 2.13705 -0.00021 0.00000 0.00255 0.00245 2.13950 A12 2.09198 0.00065 0.00000 -0.00261 -0.00270 2.08928 A13 2.00289 -0.00049 0.00000 -0.00874 -0.00889 1.99400 A14 1.61023 0.00108 0.00000 0.00936 0.00927 1.61950 A15 1.99536 0.00001 0.00000 -0.00381 -0.00389 1.99147 A16 2.07495 0.00079 0.00000 0.00573 0.00574 2.08069 A17 2.09850 0.00022 0.00000 0.00256 0.00263 2.10113 A18 1.33667 0.00224 0.00000 -0.01049 -0.01051 1.32615 A19 2.09425 0.00006 0.00000 -0.00475 -0.00471 2.08954 A20 2.10452 -0.00003 0.00000 0.00093 0.00095 2.10546 A21 2.01677 0.00044 0.00000 0.00176 0.00174 2.01851 A22 1.45656 0.00162 0.00000 0.00862 0.00820 1.46477 D1 1.42869 -0.00094 0.00000 -0.02077 -0.02068 1.40801 D2 -2.16175 -0.00028 0.00000 -0.01141 -0.01134 -2.17310 D3 -2.80670 0.00012 0.00000 0.01538 0.01545 -2.79125 D4 0.60058 -0.00090 0.00000 -0.00614 -0.00603 0.59456 D5 -0.13883 0.00098 0.00000 0.02614 0.02616 -0.11267 D6 -3.01473 -0.00004 0.00000 0.00462 0.00468 -3.01005 D7 0.92768 -0.00063 0.00000 0.03236 0.03231 0.95999 D8 2.97852 -0.00095 0.00000 -0.03397 -0.03400 2.94451 D9 0.03134 -0.00003 0.00000 -0.00802 -0.00796 0.02338 D10 0.10017 -0.00193 0.00000 -0.05516 -0.05516 0.04501 D11 -2.84701 -0.00101 0.00000 -0.02921 -0.02912 -2.87613 D12 -0.50411 -0.00063 0.00000 -0.03825 -0.03830 -0.54240 D13 2.99386 -0.00038 0.00000 -0.00695 -0.00706 2.98680 D14 2.83286 0.00029 0.00000 -0.01250 -0.01249 2.82037 D15 0.04764 0.00053 0.00000 0.01880 0.01874 0.06639 D16 2.09493 -0.00129 0.00000 -0.00386 -0.00415 2.09078 D17 -1.38634 -0.00131 0.00000 -0.03267 -0.03281 -1.41915 D18 -0.82107 -0.00031 0.00000 0.05383 0.05387 -0.76720 D19 -2.07326 0.00254 0.00000 -0.00805 -0.00822 -2.08148 D20 1.56941 0.00025 0.00000 -0.01870 -0.01895 1.55046 D21 -2.78332 -0.00166 0.00000 -0.02798 -0.02815 -2.81146 D22 -0.04562 -0.00022 0.00000 -0.03348 -0.03349 -0.07911 D23 -0.16523 0.00050 0.00000 -0.01957 -0.01963 -0.18486 D24 2.57247 0.00194 0.00000 -0.02507 -0.02497 2.54749 D25 -1.58381 0.00078 0.00000 -0.03325 -0.03300 -1.61682 D26 1.94221 -0.00049 0.00000 -0.02793 -0.02784 1.91437 Item Value Threshold Converged? Maximum Force 0.008446 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.072094 0.001800 NO RMS Displacement 0.028384 0.001200 NO Predicted change in Energy=-1.832457D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.291221 1.502602 -0.435273 2 1 0 -1.003321 1.103303 -1.132411 3 1 0 -0.204830 2.573028 -0.432868 4 6 0 0.030103 0.778663 0.680181 5 1 0 0.468389 1.281286 1.522627 6 6 0 0.073283 -0.619204 0.646279 7 1 0 0.505490 -1.134075 1.484314 8 6 0 -0.174322 -1.326533 -0.498322 9 1 0 -0.844480 -0.981819 -1.252818 10 1 0 0.007387 -2.385105 -0.519792 11 6 0 1.305527 0.875869 -1.838887 12 1 0 2.103388 1.328328 -1.284260 13 1 0 0.904473 1.498235 -2.617826 14 6 0 1.257142 -0.492910 -1.948733 15 1 0 0.670283 -0.944137 -2.726483 16 1 0 2.043172 -1.100329 -1.549604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073558 0.000000 3 H 1.073909 1.813019 0.000000 4 C 1.368055 2.111598 2.124574 0.000000 5 H 2.111720 3.040860 2.438397 1.074448 0.000000 6 C 2.409289 2.699971 3.381160 1.398944 2.129778 7 H 3.357324 3.758938 4.233527 2.128659 2.415949 8 C 2.832251 2.644507 3.900230 2.421263 3.361255 9 H 2.673354 2.094628 3.703837 2.756933 3.814232 10 H 3.900074 3.683182 4.963433 3.383767 4.222134 11 C 2.216423 2.425204 2.671782 2.825219 3.487827 12 H 2.546626 3.118548 2.757176 2.908552 3.248699 13 H 2.488622 2.449921 2.675776 3.486999 4.169003 14 C 2.944496 2.885130 3.719568 3.167603 3.977466 15 H 3.487214 3.087722 4.289165 3.870817 4.800854 16 H 3.669656 3.783011 4.449063 3.543304 4.194118 6 7 8 9 10 6 C 0.000000 7 H 1.074336 0.000000 8 C 1.368114 2.104764 0.000000 9 H 2.140175 3.055731 1.066397 0.000000 10 H 2.117185 2.414461 1.074268 1.797836 0.000000 11 C 3.151145 3.965299 2.972817 2.901208 3.749550 12 H 3.411918 4.035060 3.585241 3.745357 4.332115 13 H 3.978543 4.890378 3.692616 3.327575 4.504092 14 C 2.855093 3.572378 2.201750 2.267188 2.680328 15 H 3.440568 4.218298 2.413355 2.113673 2.717591 16 H 2.988954 3.401509 2.464476 2.905281 2.618317 11 12 13 14 15 11 C 0.000000 12 H 1.071874 0.000000 13 H 1.074677 1.801296 0.000000 14 C 1.374032 2.115318 2.129958 0.000000 15 H 2.122211 3.049246 2.455979 1.073733 0.000000 16 H 2.129122 2.443852 3.031546 1.070563 1.815011 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 -0.410001 1.405435 -0.514787 2 1 0 -0.126990 0.995716 -1.465871 3 1 0 -0.321653 2.472523 -0.432341 4 6 0 -1.295958 0.720405 0.270954 5 1 0 -1.826563 1.246246 1.043216 6 6 0 -1.313848 -0.678311 0.288792 7 1 0 -1.892398 -1.168797 1.049648 8 6 0 -0.437926 -1.425934 -0.449826 9 1 0 -0.048966 -1.095946 -1.386320 10 1 0 -0.388323 -2.488733 -0.301334 11 6 0 1.528978 0.681076 0.277799 12 1 0 1.414192 1.135833 1.241612 13 1 0 2.073980 1.280591 -0.428236 14 6 0 1.539143 -0.689420 0.179817 15 1 0 1.947801 -1.157501 -0.695855 16 1 0 1.506589 -1.299433 1.058982 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4573708 3.6083042 2.3392583 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 227.4275924928 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= 5.69D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.001825 0.001468 0.006116 Ang= 0.75 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=4724180. 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) = -231.600879765 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 -0.002268116 -0.000962709 -0.000367995 2 1 0.002556816 0.002226339 -0.001664708 3 1 0.000137211 -0.000105289 -0.000104172 4 6 0.002088210 -0.002366824 -0.000589955 5 1 -0.000613848 -0.000224236 0.000408557 6 6 -0.000491615 0.001862479 0.000363649 7 1 0.000815301 0.000243038 -0.000137047 8 6 0.000158731 -0.000412379 0.001487820 9 1 -0.006479214 0.001059615 0.003778471 10 1 -0.000030724 -0.000247293 0.000056985 11 6 0.003006284 -0.000682087 -0.001537859 12 1 -0.000576515 0.000066405 0.001132293 13 1 -0.004604881 -0.001027432 0.002263607 14 6 0.001200888 -0.000254561 -0.002285943 15 1 0.005749163 0.000831583 -0.003948716 16 1 -0.000647690 -0.000006648 0.001145013 ------------------------------------------------------------------- Cartesian Forces: Max 0.006479214 RMS 0.002013121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007447191 RMS 0.001236291 Search for a saddle point. Step number 36 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18754 0.01004 0.01409 0.02215 0.02888 Eigenvalues --- 0.03110 0.03589 0.03944 0.04664 0.04995 Eigenvalues --- 0.05742 0.06313 0.10237 0.10589 0.10708 Eigenvalues --- 0.11845 0.11961 0.12340 0.12799 0.15281 Eigenvalues --- 0.15603 0.16604 0.17536 0.18822 0.19659 Eigenvalues --- 0.23320 0.28096 0.36063 0.38869 0.39056 Eigenvalues --- 0.39338 0.39576 0.39795 0.39878 0.41074 Eigenvalues --- 0.42416 0.47382 0.53878 0.68546 0.69628 Eigenvalues --- 0.80404 1.32952 Eigenvectors required to have negative eigenvalues: A4 A14 A18 A22 R6 1 -0.35999 -0.33643 -0.32688 -0.32338 -0.27597 R14 D24 D21 D12 D20 1 0.23143 -0.21367 0.17474 -0.17138 0.16708 RFO step: Lambda0=6.212436177D-08 Lambda=-2.13334520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01345598 RMS(Int)= 0.00007396 Iteration 2 RMS(Cart)= 0.00009261 RMS(Int)= 0.00001644 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02873 -0.00098 0.00000 -0.00303 -0.00303 2.02570 R2 2.02939 -0.00009 0.00000 -0.00032 -0.00032 2.02907 R3 2.58525 0.00091 0.00000 0.00158 0.00158 2.58683 R4 4.62968 -0.00236 0.00000 0.01774 0.01774 4.64742 R5 2.03041 -0.00003 0.00000 -0.00015 -0.00015 2.03026 R6 2.64362 -0.00240 0.00000 -0.00865 -0.00865 2.63497 R7 2.03020 0.00010 0.00000 0.00033 0.00033 2.03053 R8 2.58536 -0.00052 0.00000 -0.00056 -0.00056 2.58480 R9 2.01520 0.00142 0.00000 0.00315 0.00315 2.01835 R10 2.03007 0.00024 0.00000 0.00074 0.00074 2.03081 R11 3.99426 0.00745 0.00000 0.02532 0.02532 4.01958 R12 2.02555 0.00018 0.00000 0.00047 0.00047 2.02602 R13 2.03084 0.00051 0.00000 0.00168 0.00168 2.03252 R14 2.59654 -0.00069 0.00000 -0.00010 -0.00009 2.59645 R15 2.02906 -0.00096 0.00000 -0.00547 -0.00547 2.02359 R16 2.02307 -0.00004 0.00000 -0.00042 -0.00042 2.02265 A1 2.01036 -0.00063 0.00000 -0.00201 -0.00202 2.00834 A2 2.08110 0.00147 0.00000 0.00422 0.00422 2.08532 A3 2.10219 -0.00051 0.00000 -0.00021 -0.00020 2.10199 A4 1.38700 -0.00030 0.00000 -0.00905 -0.00902 1.37797 A5 2.08009 0.00008 0.00000 0.00059 0.00060 2.08069 A6 2.11327 0.00044 0.00000 -0.00096 -0.00099 2.11228 A7 2.06445 -0.00041 0.00000 0.00134 0.00135 2.06580 A8 2.06280 0.00009 0.00000 0.00161 0.00162 2.06441 A9 2.13093 -0.00064 0.00000 -0.00365 -0.00368 2.12725 A10 2.06877 0.00050 0.00000 0.00236 0.00237 2.07114 A11 2.13950 -0.00010 0.00000 -0.00068 -0.00068 2.13882 A12 2.08928 0.00015 0.00000 -0.00166 -0.00165 2.08763 A13 1.99400 0.00014 0.00000 0.00351 0.00351 1.99751 A14 1.61950 -0.00135 0.00000 -0.00746 -0.00743 1.61207 A15 1.99147 0.00083 0.00000 0.00581 0.00581 1.99727 A16 2.08069 -0.00001 0.00000 -0.00272 -0.00272 2.07797 A17 2.10113 -0.00015 0.00000 -0.00052 -0.00051 2.10062 A18 1.32615 0.00176 0.00000 -0.00082 -0.00085 1.32530 A19 2.08954 -0.00045 0.00000 -0.00477 -0.00477 2.08477 A20 2.10546 0.00044 0.00000 0.00302 0.00302 2.10848 A21 2.01851 0.00042 0.00000 0.00039 0.00038 2.01889 A22 1.46477 0.00009 0.00000 -0.00462 -0.00465 1.46012 D1 1.40801 -0.00010 0.00000 0.00226 0.00229 1.41031 D2 -2.17310 0.00051 0.00000 0.00677 0.00680 -2.16629 D3 -2.79125 -0.00018 0.00000 -0.00246 -0.00246 -2.79371 D4 0.59456 -0.00066 0.00000 -0.00723 -0.00721 0.58735 D5 -0.11267 0.00046 0.00000 0.00191 0.00192 -0.11075 D6 -3.01005 -0.00001 0.00000 -0.00285 -0.00283 -3.01288 D7 0.95999 -0.00080 0.00000 0.01082 0.01083 0.97081 D8 2.94451 -0.00008 0.00000 -0.00420 -0.00421 2.94030 D9 0.02338 0.00011 0.00000 -0.00615 -0.00615 0.01723 D10 0.04501 -0.00061 0.00000 -0.00882 -0.00882 0.03619 D11 -2.87613 -0.00043 0.00000 -0.01077 -0.01076 -2.88689 D12 -0.54240 0.00051 0.00000 0.00602 0.00599 -0.53641 D13 2.98680 -0.00013 0.00000 0.00165 0.00163 2.98843 D14 2.82037 0.00075 0.00000 0.00415 0.00414 2.82451 D15 0.06639 0.00011 0.00000 -0.00021 -0.00022 0.06616 D16 2.09078 -0.00085 0.00000 -0.00591 -0.00595 2.08483 D17 -1.41915 -0.00024 0.00000 -0.00276 -0.00279 -1.42194 D18 -0.76720 0.00018 0.00000 0.01247 0.01245 -0.75475 D19 -2.08148 0.00167 0.00000 -0.00632 -0.00632 -2.08781 D20 1.55046 0.00026 0.00000 -0.01096 -0.01100 1.53946 D21 -2.81146 -0.00085 0.00000 -0.00334 -0.00335 -2.81481 D22 -0.07911 0.00038 0.00000 -0.00708 -0.00708 -0.08619 D23 -0.18486 0.00085 0.00000 0.00392 0.00392 -0.18094 D24 2.54749 0.00207 0.00000 0.00017 0.00019 2.54768 D25 -1.61682 0.00153 0.00000 -0.00840 -0.00835 -1.62517 D26 1.91437 0.00034 0.00000 -0.00551 -0.00549 1.90888 Item Value Threshold Converged? Maximum Force 0.007447 0.000450 NO RMS Force 0.001236 0.000300 NO Maximum Displacement 0.040372 0.001800 NO RMS Displacement 0.013487 0.001200 NO Predicted change in Energy=-1.068401D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.300806 1.497314 -0.440252 2 1 0 -1.008730 1.093258 -1.136431 3 1 0 -0.223008 2.568230 -0.440377 4 6 0 0.032347 0.777988 0.675741 5 1 0 0.469277 1.285669 1.515751 6 6 0 0.082863 -0.615108 0.644254 7 1 0 0.526853 -1.127434 1.477903 8 6 0 -0.176174 -1.321800 -0.497853 9 1 0 -0.854892 -0.975519 -1.246313 10 1 0 0.009511 -2.380040 -0.521131 11 6 0 1.312676 0.873798 -1.830859 12 1 0 2.110436 1.313798 -1.265682 13 1 0 0.918215 1.503617 -2.608401 14 6 0 1.253111 -0.493890 -1.947955 15 1 0 0.667502 -0.930226 -2.731133 16 1 0 2.031281 -1.112454 -1.551140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071953 0.000000 3 H 1.073737 1.810357 0.000000 4 C 1.368891 2.113576 2.125063 0.000000 5 H 2.112764 3.042302 2.439397 1.074367 0.000000 6 C 2.405344 2.698319 3.376924 1.394366 2.126446 7 H 3.354645 3.758222 4.230842 2.125708 2.414087 8 C 2.822455 2.633141 3.890736 2.414521 3.357097 9 H 2.659257 2.077396 3.688762 2.748867 3.807281 10 H 3.890593 3.671404 4.954388 3.377301 4.218731 11 C 2.219433 2.432964 2.676352 2.816285 3.475739 12 H 2.555210 3.129623 2.774830 2.893902 3.229639 13 H 2.487352 2.459310 2.671351 3.478058 4.154236 14 C 2.941551 2.879850 3.718641 3.160968 3.972214 15 H 3.475443 3.073648 4.275483 3.863703 4.794320 16 H 3.672001 3.778732 4.456798 3.539563 4.194839 6 7 8 9 10 6 C 0.000000 7 H 1.074513 0.000000 8 C 1.367816 2.106095 0.000000 9 H 2.140916 3.058373 1.068064 0.000000 10 H 2.116243 2.415118 1.074659 1.801600 0.000000 11 C 3.139341 3.945928 2.968876 2.908611 3.741802 12 H 3.388154 3.999326 3.572747 3.746267 4.314242 13 H 3.970713 4.875804 3.692570 3.338459 4.501691 14 C 2.846703 3.558838 2.197973 2.273312 2.672065 15 H 3.440107 4.216000 2.419227 2.127070 2.723788 16 H 2.977153 3.382104 2.454811 2.905455 2.599086 11 12 13 14 15 11 C 0.000000 12 H 1.072122 0.000000 13 H 1.075566 1.805634 0.000000 14 C 1.373983 2.113821 2.130346 0.000000 15 H 2.116895 3.043887 2.449798 1.070838 0.000000 16 H 2.130689 2.444269 3.033240 1.070342 1.812590 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 -0.422501 1.397936 -0.522423 2 1 0 -0.136485 0.987691 -1.470568 3 1 0 -0.344321 2.466140 -0.446660 4 6 0 -1.296879 0.708440 0.273768 5 1 0 -1.829042 1.233347 1.045481 6 6 0 -1.302038 -0.685733 0.296368 7 1 0 -1.866341 -1.180369 1.065441 8 6 0 -0.428308 -1.423682 -0.453931 9 1 0 -0.052351 -1.086628 -1.395107 10 1 0 -0.366473 -2.486172 -0.304985 11 6 0 1.519320 0.690972 0.287154 12 1 0 1.392050 1.130677 1.256643 13 1 0 2.060598 1.303704 -0.411716 14 6 0 1.541983 -0.678078 0.173054 15 1 0 1.959377 -1.126328 -0.705324 16 1 0 1.513528 -1.301192 1.042854 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4652386 3.6177115 2.3528237 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 227.6928626670 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= 5.64D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000701 -0.000506 -0.003919 Ang= -0.46 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=4724195. 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) = -231.601008897 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 -0.000077042 -0.000072748 0.000595972 2 1 0.001896979 0.001577661 -0.002273420 3 1 0.000223733 0.000073603 0.000051909 4 6 0.001204170 0.001108403 -0.000376522 5 1 -0.000499325 0.000025387 0.000265532 6 6 -0.000956979 -0.000757300 0.000956157 7 1 0.000534350 0.000094559 -0.000304531 8 6 0.000780359 -0.001360724 -0.000002853 9 1 -0.005577014 0.000255113 0.004563135 10 1 -0.000502379 0.000015111 -0.000188642 11 6 0.002093007 -0.000145841 -0.001280756 12 1 -0.000999798 0.000628463 0.000797411 13 1 -0.003755365 -0.001257153 0.002659270 14 6 0.001577435 0.000173932 -0.001136471 15 1 0.004277445 -0.000610631 -0.005268551 16 1 -0.000219577 0.000252166 0.000942360 ------------------------------------------------------------------- Cartesian Forces: Max 0.005577014 RMS 0.001793599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007002219 RMS 0.001131263 Search for a saddle point. Step number 37 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18925 0.00283 0.01544 0.02136 0.02810 Eigenvalues --- 0.03079 0.03583 0.03930 0.04483 0.04878 Eigenvalues --- 0.05583 0.06303 0.10166 0.10717 0.10903 Eigenvalues --- 0.11837 0.12293 0.12711 0.13006 0.15030 Eigenvalues --- 0.15852 0.16424 0.17367 0.18744 0.19528 Eigenvalues --- 0.22632 0.27779 0.36656 0.38867 0.39061 Eigenvalues --- 0.39364 0.39591 0.39808 0.39900 0.41390 Eigenvalues --- 0.42422 0.47355 0.53808 0.68581 0.69659 Eigenvalues --- 0.80452 1.29645 Eigenvectors required to have negative eigenvalues: A4 A14 A18 A22 R6 1 -0.34811 -0.32990 -0.32149 -0.31589 -0.27324 R14 D24 D20 D21 R4 1 0.22998 -0.20709 0.18082 0.17987 -0.17985 RFO step: Lambda0=4.916108578D-06 Lambda=-9.11031949D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.866 Iteration 1 RMS(Cart)= 0.06544869 RMS(Int)= 0.00453092 Iteration 2 RMS(Cart)= 0.00740698 RMS(Int)= 0.00056412 Iteration 3 RMS(Cart)= 0.00003432 RMS(Int)= 0.00056380 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00056380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02570 0.00071 0.00000 0.00959 0.00945 2.03515 R2 2.02907 0.00009 0.00000 -0.00072 -0.00072 2.02835 R3 2.58683 0.00049 0.00000 -0.00447 -0.00479 2.58204 R4 4.64742 -0.00279 0.00000 0.15445 0.15422 4.80164 R5 2.03026 0.00002 0.00000 -0.00037 -0.00037 2.02989 R6 2.63497 0.00150 0.00000 0.02164 0.02152 2.65649 R7 2.03053 -0.00006 0.00000 -0.00043 -0.00043 2.03010 R8 2.58480 0.00067 0.00000 0.00512 0.00532 2.59011 R9 2.01835 0.00041 0.00000 -0.00064 -0.00041 2.01794 R10 2.03081 -0.00010 0.00000 -0.00116 -0.00116 2.02965 R11 4.01958 0.00700 0.00000 0.23575 0.23601 4.25559 R12 2.02602 -0.00007 0.00000 -0.00027 -0.00027 2.02575 R13 2.03252 -0.00045 0.00000 -0.00061 -0.00032 2.03221 R14 2.59645 0.00046 0.00000 0.00469 0.00478 2.60123 R15 2.02359 0.00134 0.00000 0.01320 0.01301 2.03660 R16 2.02265 0.00004 0.00000 0.00063 0.00063 2.02328 A1 2.00834 0.00002 0.00000 0.00697 0.00683 2.01517 A2 2.08532 0.00033 0.00000 -0.01807 -0.01835 2.06696 A3 2.10199 -0.00029 0.00000 0.01153 0.01196 2.11395 A4 1.37797 0.00069 0.00000 -0.04836 -0.04760 1.33038 A5 2.08069 -0.00030 0.00000 0.00581 0.00614 2.08682 A6 2.11228 0.00067 0.00000 -0.00161 -0.00237 2.10991 A7 2.06580 -0.00030 0.00000 0.00021 0.00036 2.06615 A8 2.06441 -0.00017 0.00000 -0.00593 -0.00596 2.05846 A9 2.12725 0.00024 0.00000 0.00820 0.00805 2.13530 A10 2.07114 -0.00014 0.00000 -0.00434 -0.00431 2.06683 A11 2.13882 -0.00022 0.00000 -0.00232 -0.00191 2.13690 A12 2.08763 0.00060 0.00000 -0.00409 -0.00465 2.08298 A13 1.99751 -0.00039 0.00000 -0.00961 -0.01049 1.98702 A14 1.61207 -0.00018 0.00000 -0.01433 -0.01361 1.59845 A15 1.99727 -0.00007 0.00000 -0.00508 -0.00542 1.99185 A16 2.07797 0.00036 0.00000 -0.00297 -0.00286 2.07510 A17 2.10062 0.00020 0.00000 0.01798 0.01817 2.11878 A18 1.32530 0.00147 0.00000 -0.05273 -0.05343 1.27187 A19 2.08477 0.00023 0.00000 -0.00116 -0.00226 2.08251 A20 2.10848 -0.00031 0.00000 -0.01690 -0.01715 2.09134 A21 2.01889 0.00038 0.00000 -0.00532 -0.00576 2.01314 A22 1.46012 0.00023 0.00000 -0.04799 -0.04890 1.41121 D1 1.41031 -0.00013 0.00000 -0.00678 -0.00561 1.40470 D2 -2.16629 -0.00009 0.00000 -0.00253 -0.00129 -2.16758 D3 -2.79371 0.00012 0.00000 0.00510 0.00550 -2.78821 D4 0.58735 -0.00017 0.00000 -0.01626 -0.01541 0.57194 D5 -0.11075 0.00025 0.00000 0.00788 0.00818 -0.10257 D6 -3.01288 -0.00004 0.00000 -0.01348 -0.01273 -3.02561 D7 0.97081 -0.00105 0.00000 0.09913 0.09929 1.07010 D8 2.94030 -0.00027 0.00000 -0.04325 -0.04361 2.89669 D9 0.01723 0.00014 0.00000 -0.03171 -0.03157 -0.01434 D10 0.03619 -0.00056 0.00000 -0.06519 -0.06505 -0.02887 D11 -2.88689 -0.00015 0.00000 -0.05364 -0.05302 -2.93990 D12 -0.53641 -0.00034 0.00000 -0.05124 -0.05182 -0.58823 D13 2.98843 -0.00024 0.00000 0.00063 -0.00003 2.98840 D14 2.82451 0.00007 0.00000 -0.03947 -0.03954 2.78497 D15 0.06616 0.00018 0.00000 0.01240 0.01225 0.07842 D16 2.08483 -0.00085 0.00000 -0.02608 -0.02692 2.05791 D17 -1.42194 -0.00074 0.00000 -0.07449 -0.07507 -1.49701 D18 -0.75475 -0.00095 0.00000 0.09921 0.09772 -0.65703 D19 -2.08781 0.00228 0.00000 -0.01950 -0.02036 -2.10817 D20 1.53946 0.00116 0.00000 -0.03913 -0.04053 1.49892 D21 -2.81481 -0.00055 0.00000 -0.01950 -0.02036 -2.83517 D22 -0.08619 0.00036 0.00000 -0.08548 -0.08550 -0.17169 D23 -0.18094 0.00050 0.00000 0.00082 0.00043 -0.18051 D24 2.54768 0.00141 0.00000 -0.06516 -0.06471 2.48297 D25 -1.62517 0.00106 0.00000 -0.10722 -0.10648 -1.73165 D26 1.90888 0.00035 0.00000 -0.04178 -0.04147 1.86741 Item Value Threshold Converged? Maximum Force 0.007002 0.000450 NO RMS Force 0.001131 0.000300 NO Maximum Displacement 0.218247 0.001800 NO RMS Displacement 0.068662 0.001200 NO Predicted change in Energy=-5.155090D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.313671 1.496683 -0.456109 2 1 0 -1.004268 1.047853 -1.149981 3 1 0 -0.270515 2.568979 -0.476487 4 6 0 0.026165 0.797475 0.667525 5 1 0 0.431912 1.319445 1.514140 6 6 0 0.101848 -0.606116 0.648793 7 1 0 0.588141 -1.095030 1.472547 8 6 0 -0.172978 -1.340345 -0.475485 9 1 0 -0.911372 -1.043121 -1.187334 10 1 0 0.035210 -2.394012 -0.479965 11 6 0 1.347861 0.876306 -1.814366 12 1 0 2.131158 1.246057 -1.182801 13 1 0 1.033707 1.567850 -2.575652 14 6 0 1.214136 -0.483474 -1.981383 15 1 0 0.638057 -0.859132 -2.811143 16 1 0 1.975073 -1.142216 -1.616178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076955 0.000000 3 H 1.073358 1.818189 0.000000 4 C 1.366357 2.104236 2.129556 0.000000 5 H 2.114045 3.038736 2.453025 1.074170 0.000000 6 C 2.411478 2.682293 3.389120 1.405754 2.136715 7 H 3.354095 3.742375 4.238041 2.132007 2.419882 8 C 2.840581 2.617151 3.910541 2.432366 3.376238 9 H 2.709713 2.093371 3.736746 2.776197 3.831983 10 H 3.906378 3.657304 4.972400 3.391519 4.233625 11 C 2.233924 2.450172 2.697073 2.812983 3.480557 12 H 2.562827 3.141856 2.831437 2.838296 3.188465 13 H 2.512559 2.540920 2.666411 3.482357 4.141287 14 C 2.929450 2.820906 3.713001 3.173140 4.010121 15 H 3.464366 3.015507 4.245947 3.901267 4.847345 16 H 3.680747 3.726959 4.484923 3.574345 4.270832 6 7 8 9 10 6 C 0.000000 7 H 1.074285 0.000000 8 C 1.370629 2.105781 0.000000 9 H 2.142184 3.053883 1.067847 0.000000 10 H 2.115445 2.409437 1.074046 1.794797 0.000000 11 C 3.133253 3.907319 3.003181 3.030100 3.768111 12 H 3.302026 3.861666 3.535366 3.807538 4.258765 13 H 3.998942 4.865941 3.784757 3.539482 4.591868 14 C 2.858330 3.563075 2.219469 2.336986 2.700792 15 H 3.510370 4.290471 2.518857 2.251963 2.855463 16 H 2.987720 3.386153 2.440197 2.919811 2.573138 11 12 13 14 15 11 C 0.000000 12 H 1.071981 0.000000 13 H 1.075399 1.802216 0.000000 14 C 1.376510 2.114224 2.143278 0.000000 15 H 2.123472 3.051666 2.470270 1.077723 0.000000 16 H 2.122995 2.432288 3.025098 1.070674 1.815404 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 -0.396000 1.397820 -0.546981 2 1 0 -0.111349 0.934427 -1.476536 3 1 0 -0.300744 2.466492 -0.515954 4 6 0 -1.283229 0.744169 0.260792 5 1 0 -1.828072 1.295115 1.004730 6 6 0 -1.308073 -0.660209 0.317812 7 1 0 -1.850761 -1.121823 1.121858 8 6 0 -0.468218 -1.439610 -0.434387 9 1 0 -0.148847 -1.157661 -1.413572 10 1 0 -0.427450 -2.497284 -0.252071 11 6 0 1.528076 0.671510 0.325269 12 1 0 1.336365 1.050616 1.309479 13 1 0 2.103241 1.334017 -0.296624 14 6 0 1.543826 -0.690792 0.128632 15 1 0 2.005032 -1.090485 -0.759636 16 1 0 1.524298 -1.350734 0.971507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4191848 3.5925856 2.3389573 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 226.9200737614 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= 5.87D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.002981 -0.000629 0.007623 Ang= 0.94 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=4724166. 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) = -231.600395316 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0020 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 -0.004936058 -0.003347690 -0.002223189 2 1 0.005027442 0.004738331 -0.001585342 3 1 0.000319732 0.000068288 0.000509744 4 6 0.001002977 -0.007292514 0.000978783 5 1 0.001186349 -0.000270824 -0.000376926 6 6 -0.001062151 0.005147770 -0.001720797 7 1 -0.000003187 0.000166223 0.000390372 8 6 -0.000393515 0.001375321 0.003965075 9 1 -0.002800514 0.002798303 0.001062942 10 1 0.000994505 -0.000300723 -0.000319740 11 6 0.000243839 -0.003908797 0.000368556 12 1 -0.000294533 0.000376225 0.000260018 13 1 -0.006179798 -0.002031898 0.002589399 14 6 0.005098066 0.002571326 -0.006511808 15 1 0.003227150 0.000621418 0.000971569 16 1 -0.001430303 -0.000710759 0.001641343 ------------------------------------------------------------------- Cartesian Forces: Max 0.007292514 RMS 0.002780885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007753714 RMS 0.001894902 Search for a saddle point. Step number 38 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 34 35 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18746 0.01321 0.01536 0.02123 0.02796 Eigenvalues --- 0.03067 0.03566 0.03925 0.04456 0.04814 Eigenvalues --- 0.05559 0.06274 0.10163 0.10749 0.10882 Eigenvalues --- 0.11828 0.12203 0.12630 0.12940 0.14937 Eigenvalues --- 0.15869 0.16115 0.17380 0.18704 0.19512 Eigenvalues --- 0.22565 0.27529 0.36690 0.38866 0.39060 Eigenvalues --- 0.39364 0.39585 0.39812 0.39902 0.41464 Eigenvalues --- 0.42342 0.47194 0.53658 0.68606 0.69671 Eigenvalues --- 0.80473 1.30147 Eigenvectors required to have negative eigenvalues: A4 A14 A22 A18 R6 1 -0.35768 -0.31654 -0.31232 -0.31020 -0.27600 R14 D24 R4 D20 D21 1 0.23247 -0.20793 -0.18713 0.18377 0.17815 RFO step: Lambda0=7.001870668D-06 Lambda=-1.45720867D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04775415 RMS(Int)= 0.00142184 Iteration 2 RMS(Cart)= 0.00185230 RMS(Int)= 0.00025283 Iteration 3 RMS(Cart)= 0.00000349 RMS(Int)= 0.00025283 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03515 -0.00297 0.00000 -0.00719 -0.00721 2.02794 R2 2.02835 0.00007 0.00000 0.00078 0.00078 2.02914 R3 2.58204 0.00162 0.00000 0.00469 0.00462 2.58666 R4 4.80164 -0.00360 0.00000 -0.07916 -0.07924 4.72240 R5 2.02989 0.00002 0.00000 0.00036 0.00036 2.03025 R6 2.65649 -0.00775 0.00000 -0.02024 -0.02028 2.63621 R7 2.03010 0.00022 0.00000 0.00044 0.00044 2.03055 R8 2.59011 -0.00329 0.00000 -0.00432 -0.00428 2.58583 R9 2.01794 0.00099 0.00000 0.00054 0.00059 2.01852 R10 2.02965 0.00049 0.00000 0.00120 0.00120 2.03086 R11 4.25559 0.00409 0.00000 -0.13160 -0.13152 4.12407 R12 2.02575 0.00007 0.00000 0.00007 0.00007 2.02582 R13 2.03221 0.00029 0.00000 -0.00013 -0.00006 2.03215 R14 2.60123 -0.00404 0.00000 -0.00324 -0.00321 2.59802 R15 2.03660 -0.00337 0.00000 -0.01076 -0.01079 2.02581 R16 2.02328 -0.00002 0.00000 -0.00067 -0.00067 2.02261 A1 2.01517 -0.00048 0.00000 -0.00466 -0.00474 2.01043 A2 2.06696 0.00232 0.00000 0.01634 0.01625 2.08322 A3 2.11395 -0.00155 0.00000 -0.01243 -0.01224 2.10170 A4 1.33038 0.00113 0.00000 0.02740 0.02780 1.35817 A5 2.08682 0.00018 0.00000 -0.00530 -0.00513 2.08169 A6 2.10991 0.00041 0.00000 0.00356 0.00322 2.11313 A7 2.06615 -0.00059 0.00000 -0.00022 -0.00014 2.06601 A8 2.05846 0.00044 0.00000 0.00497 0.00503 2.06349 A9 2.13530 -0.00118 0.00000 -0.00741 -0.00762 2.12768 A10 2.06683 0.00067 0.00000 0.00304 0.00313 2.06996 A11 2.13690 0.00018 0.00000 0.00303 0.00305 2.13995 A12 2.08298 -0.00029 0.00000 0.00177 0.00167 2.08465 A13 1.98702 0.00056 0.00000 0.00563 0.00537 1.99239 A14 1.59845 -0.00011 0.00000 -0.00234 -0.00203 1.59642 A15 1.99185 0.00044 0.00000 0.00332 0.00319 1.99504 A16 2.07510 0.00028 0.00000 0.00319 0.00325 2.07835 A17 2.11878 -0.00039 0.00000 -0.01173 -0.01160 2.10718 A18 1.27187 0.00329 0.00000 0.03563 0.03510 1.30697 A19 2.08251 -0.00102 0.00000 -0.00167 -0.00200 2.08052 A20 2.09134 0.00220 0.00000 0.01531 0.01521 2.10654 A21 2.01314 0.00005 0.00000 0.00352 0.00327 2.01641 A22 1.41121 0.00134 0.00000 0.02804 0.02764 1.43886 D1 1.40470 0.00015 0.00000 0.01248 0.01302 1.41772 D2 -2.16758 0.00042 0.00000 0.00740 0.00799 -2.15960 D3 -2.78821 -0.00040 0.00000 0.00037 0.00055 -2.78766 D4 0.57194 -0.00033 0.00000 0.01085 0.01125 0.58319 D5 -0.10257 0.00024 0.00000 -0.00246 -0.00232 -0.10489 D6 -3.02561 0.00031 0.00000 0.00802 0.00838 -3.01723 D7 1.07010 -0.00202 0.00000 -0.07216 -0.07209 0.99801 D8 2.89669 0.00093 0.00000 0.02624 0.02607 2.92276 D9 -0.01434 0.00115 0.00000 0.02278 0.02285 0.00851 D10 -0.02887 0.00091 0.00000 0.03723 0.03729 0.00842 D11 -2.93990 0.00113 0.00000 0.03377 0.03407 -2.90584 D12 -0.58823 0.00126 0.00000 0.03335 0.03308 -0.55516 D13 2.98840 -0.00009 0.00000 0.00376 0.00343 2.99183 D14 2.78497 0.00151 0.00000 0.02964 0.02961 2.81459 D15 0.07842 0.00016 0.00000 0.00005 -0.00003 0.07839 D16 2.05791 0.00073 0.00000 0.02083 0.02034 2.07825 D17 -1.49701 0.00182 0.00000 0.04810 0.04775 -1.44926 D18 -0.65703 -0.00021 0.00000 -0.06334 -0.06372 -0.72075 D19 -2.10817 0.00190 0.00000 0.02469 0.02435 -2.08382 D20 1.49892 0.00108 0.00000 0.03517 0.03452 1.53344 D21 -2.83517 -0.00085 0.00000 0.01374 0.01337 -2.82180 D22 -0.17169 0.00200 0.00000 0.05461 0.05464 -0.11706 D23 -0.18051 0.00004 0.00000 0.00255 0.00245 -0.17806 D24 2.48297 0.00289 0.00000 0.04342 0.04372 2.52669 D25 -1.73165 0.00461 0.00000 0.07131 0.07174 -1.65992 D26 1.86741 0.00129 0.00000 0.02898 0.02926 1.89666 Item Value Threshold Converged? Maximum Force 0.007754 0.000450 NO RMS Force 0.001895 0.000300 NO Maximum Displacement 0.139439 0.001800 NO RMS Displacement 0.047195 0.001200 NO Predicted change in Energy=-7.665786D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310710 1.497582 -0.445321 2 1 0 -1.017959 1.083430 -1.138072 3 1 0 -0.243567 2.569253 -0.446600 4 6 0 0.033344 0.782952 0.670270 5 1 0 0.462996 1.295842 1.510862 6 6 0 0.093078 -0.610520 0.642659 7 1 0 0.560026 -1.115673 1.468112 8 6 0 -0.177350 -1.323649 -0.493446 9 1 0 -0.881326 -0.994076 -1.226083 10 1 0 0.013528 -2.381093 -0.511359 11 6 0 1.323666 0.871694 -1.824896 12 1 0 2.110010 1.292965 -1.230404 13 1 0 0.959919 1.520360 -2.601641 14 6 0 1.243442 -0.494537 -1.955598 15 1 0 0.669096 -0.910245 -2.759666 16 1 0 2.012271 -1.127083 -1.562694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073138 0.000000 3 H 1.073773 1.812591 0.000000 4 C 1.368800 2.113202 2.124842 0.000000 5 H 2.113285 3.042235 2.439768 1.074361 0.000000 6 C 2.406416 2.697197 3.377984 1.395025 2.127165 7 H 3.353880 3.757431 4.229724 2.125728 2.413845 8 C 2.824791 2.629867 3.893747 2.415863 3.359914 9 H 2.672743 2.083854 3.702924 2.755105 3.813371 10 H 3.892764 3.668740 4.957441 3.377546 4.220337 11 C 2.228486 2.449442 2.690284 2.810456 3.471014 12 H 2.553059 3.136339 2.789729 2.860982 3.198000 13 H 2.502944 2.498988 2.681931 3.479614 4.148496 14 C 2.943614 2.876155 3.724928 3.160933 3.978807 15 H 3.480495 3.074161 4.276697 3.877571 4.811103 16 H 3.678808 3.774780 4.471842 3.542670 4.209224 6 7 8 9 10 6 C 0.000000 7 H 1.074520 0.000000 8 C 1.368363 2.105869 0.000000 9 H 2.142142 3.057935 1.068156 0.000000 10 H 2.114949 2.412105 1.074682 1.798724 0.000000 11 C 3.130516 3.921310 2.974111 2.949858 3.744658 12 H 3.346585 3.935223 3.552716 3.765457 4.290800 13 H 3.977127 4.865334 3.718367 3.406571 4.526175 14 C 2.843893 3.546077 2.200901 2.301384 2.675370 15 H 3.463733 4.234171 2.454207 2.182364 2.765511 16 H 2.968791 3.360793 2.444661 2.916144 2.583180 11 12 13 14 15 11 C 0.000000 12 H 1.072019 0.000000 13 H 1.075366 1.804081 0.000000 14 C 1.374811 2.114713 2.134846 0.000000 15 H 2.116025 3.044505 2.453037 1.072013 0.000000 16 H 2.130266 2.444709 3.032459 1.070320 1.812147 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 -0.438779 1.393357 -0.532290 2 1 0 -0.152239 0.976559 -1.478757 3 1 0 -0.375703 2.463234 -0.466164 4 6 0 -1.299666 0.698712 0.273909 5 1 0 -1.840410 1.222947 1.040086 6 6 0 -1.289227 -0.695906 0.305897 7 1 0 -1.829696 -1.190315 1.092057 8 6 0 -0.418975 -1.430250 -0.452931 9 1 0 -0.073425 -1.104661 -1.409772 10 1 0 -0.348092 -2.491257 -0.297423 11 6 0 1.510672 0.704326 0.298990 12 1 0 1.347670 1.124431 1.271702 13 1 0 2.058498 1.341366 -0.372187 14 6 0 1.550715 -0.662827 0.159726 15 1 0 1.996463 -1.086318 -0.718440 16 1 0 1.528500 -1.300459 1.019096 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4497851 3.6158050 2.3546615 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 227.5522516287 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= 5.71D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999917 -0.002876 -0.000111 -0.012571 Ang= -1.48 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724194. 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) = -231.601217870 A.U. after 12 cycles NFock= 12 Conv=0.91D-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 -0.000662022 -0.000787308 0.000321263 2 1 0.003010074 0.002108396 -0.002316584 3 1 0.000248477 0.000025855 -0.000100130 4 6 0.000416249 0.000446234 0.000256785 5 1 0.000134896 0.000032264 -0.000067903 6 6 -0.000687176 -0.000054426 0.000410344 7 1 0.000011496 0.000064071 -0.000019837 8 6 0.000624841 -0.001909979 0.000342776 9 1 -0.004304945 0.001327905 0.003346236 10 1 0.000025170 -0.000001487 -0.000302047 11 6 0.001501628 -0.000547913 0.000095117 12 1 -0.000554551 0.000449791 0.000350827 13 1 -0.004629868 -0.001562975 0.002521561 14 6 0.001915999 0.000937315 -0.002327650 15 1 0.003257746 -0.000779577 -0.003641863 16 1 -0.000308013 0.000251833 0.001131104 ------------------------------------------------------------------- Cartesian Forces: Max 0.004629868 RMS 0.001621988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005390095 RMS 0.001008943 Search for a saddle point. Step number 39 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19009 0.01183 0.01580 0.02035 0.02658 Eigenvalues --- 0.03057 0.03509 0.03918 0.04184 0.04841 Eigenvalues --- 0.05513 0.06314 0.10014 0.10752 0.10920 Eigenvalues --- 0.11844 0.12236 0.12637 0.13034 0.14603 Eigenvalues --- 0.15783 0.16047 0.17433 0.18700 0.19526 Eigenvalues --- 0.22372 0.27609 0.36699 0.38865 0.39062 Eigenvalues --- 0.39366 0.39589 0.39816 0.39904 0.41576 Eigenvalues --- 0.42376 0.47265 0.53683 0.68598 0.69679 Eigenvalues --- 0.80433 1.26518 Eigenvectors required to have negative eigenvalues: A4 A18 A14 A22 R6 1 -0.35302 -0.31958 -0.31788 -0.30919 -0.27356 R14 D24 R4 D12 D20 1 0.23099 -0.21265 -0.20422 -0.17849 0.17080 RFO step: Lambda0=7.175709922D-06 Lambda=-2.02778779D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02406067 RMS(Int)= 0.00036359 Iteration 2 RMS(Cart)= 0.00044458 RMS(Int)= 0.00007804 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00007804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02794 -0.00006 0.00000 -0.00033 -0.00033 2.02761 R2 2.02914 0.00004 0.00000 0.00005 0.00005 2.02919 R3 2.58666 0.00052 0.00000 0.00009 0.00011 2.58677 R4 4.72240 -0.00347 0.00000 0.01370 0.01371 4.73611 R5 2.03025 0.00002 0.00000 0.00012 0.00012 2.03037 R6 2.63621 0.00069 0.00000 0.00142 0.00144 2.63765 R7 2.03055 -0.00004 0.00000 -0.00016 -0.00016 2.03038 R8 2.58583 0.00044 0.00000 0.00036 0.00036 2.58619 R9 2.01852 0.00067 0.00000 0.00039 0.00037 2.01889 R10 2.03086 0.00001 0.00000 -0.00008 -0.00008 2.03077 R11 4.12407 0.00539 0.00000 -0.00206 -0.00207 4.12200 R12 2.02582 -0.00004 0.00000 -0.00018 -0.00018 2.02564 R13 2.03215 -0.00028 0.00000 0.00073 0.00071 2.03286 R14 2.59802 -0.00047 0.00000 0.00066 0.00064 2.59865 R15 2.02581 0.00075 0.00000 0.00034 0.00035 2.02616 R16 2.02261 0.00005 0.00000 0.00027 0.00027 2.02288 A1 2.01043 -0.00007 0.00000 -0.00127 -0.00129 2.00914 A2 2.08322 0.00034 0.00000 -0.00104 -0.00108 2.08214 A3 2.10170 -0.00024 0.00000 -0.00061 -0.00058 2.10112 A4 1.35817 0.00112 0.00000 0.00715 0.00734 1.36551 A5 2.08169 -0.00022 0.00000 -0.00070 -0.00067 2.08102 A6 2.11313 0.00045 0.00000 -0.00023 -0.00028 2.11285 A7 2.06601 -0.00021 0.00000 -0.00006 -0.00005 2.06596 A8 2.06349 -0.00011 0.00000 0.00090 0.00092 2.06441 A9 2.12768 0.00010 0.00000 -0.00115 -0.00123 2.12646 A10 2.06996 -0.00005 0.00000 0.00110 0.00113 2.07109 A11 2.13995 -0.00063 0.00000 -0.00256 -0.00259 2.13737 A12 2.08465 0.00063 0.00000 0.00261 0.00264 2.08729 A13 1.99239 0.00004 0.00000 0.00218 0.00217 1.99456 A14 1.59642 0.00015 0.00000 -0.01197 -0.01196 1.58446 A15 1.99504 0.00020 0.00000 0.00022 0.00016 1.99520 A16 2.07835 0.00037 0.00000 -0.00039 -0.00039 2.07796 A17 2.10718 -0.00031 0.00000 -0.00445 -0.00440 2.10279 A18 1.30697 0.00164 0.00000 0.00230 0.00215 1.30912 A19 2.08052 0.00016 0.00000 0.00423 0.00428 2.08480 A20 2.10654 -0.00016 0.00000 -0.00394 -0.00392 2.10262 A21 2.01641 0.00042 0.00000 0.00049 0.00046 2.01687 A22 1.43886 0.00054 0.00000 -0.00473 -0.00495 1.43390 D1 1.41772 -0.00043 0.00000 0.00935 0.00946 1.42717 D2 -2.15960 -0.00043 0.00000 0.00238 0.00248 -2.15711 D3 -2.78766 0.00004 0.00000 0.00465 0.00471 -2.78295 D4 0.58319 -0.00002 0.00000 0.00964 0.00975 0.59293 D5 -0.10489 0.00009 0.00000 -0.00286 -0.00283 -0.10772 D6 -3.01723 0.00003 0.00000 0.00214 0.00221 -3.01502 D7 0.99801 -0.00133 0.00000 -0.03138 -0.03141 0.96660 D8 2.92276 0.00009 0.00000 0.01412 0.01408 2.93684 D9 0.00851 0.00037 0.00000 0.00968 0.00972 0.01822 D10 0.00842 0.00004 0.00000 0.01915 0.01916 0.02757 D11 -2.90584 0.00032 0.00000 0.01472 0.01479 -2.89105 D12 -0.55516 -0.00013 0.00000 0.01064 0.01058 -0.54458 D13 2.99183 -0.00028 0.00000 0.00358 0.00348 2.99531 D14 2.81459 0.00016 0.00000 0.00622 0.00623 2.82081 D15 0.07839 0.00001 0.00000 -0.00084 -0.00087 0.07751 D16 2.07825 -0.00036 0.00000 0.01220 0.01202 2.09027 D17 -1.44926 -0.00008 0.00000 0.01909 0.01895 -1.43031 D18 -0.72075 -0.00138 0.00000 -0.04075 -0.04070 -0.76146 D19 -2.08382 0.00179 0.00000 0.01283 0.01273 -2.07109 D20 1.53344 0.00112 0.00000 0.02282 0.02262 1.55606 D21 -2.82180 -0.00032 0.00000 0.02252 0.02242 -2.79939 D22 -0.11706 0.00088 0.00000 0.02471 0.02471 -0.09235 D23 -0.17806 0.00032 0.00000 0.01215 0.01215 -0.16592 D24 2.52669 0.00153 0.00000 0.01434 0.01444 2.54113 D25 -1.65992 0.00170 0.00000 0.02310 0.02332 -1.63660 D26 1.89666 0.00070 0.00000 0.02217 0.02227 1.91893 Item Value Threshold Converged? Maximum Force 0.005390 0.000450 NO RMS Force 0.001009 0.000300 NO Maximum Displacement 0.061746 0.001800 NO RMS Displacement 0.024139 0.001200 NO Predicted change in Energy=-9.822085D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.308239 1.500932 -0.436147 2 1 0 -1.029201 1.097492 -1.120764 3 1 0 -0.232011 2.572021 -0.433307 4 6 0 0.038156 0.779190 0.674201 5 1 0 0.480665 1.285538 1.512165 6 6 0 0.088583 -0.615260 0.639786 7 1 0 0.545387 -1.128691 1.465695 8 6 0 -0.183074 -1.319517 -0.501773 9 1 0 -0.875817 -0.973522 -1.237824 10 1 0 -0.003584 -2.378755 -0.527234 11 6 0 1.312058 0.871412 -1.835563 12 1 0 2.096932 1.315533 -1.256125 13 1 0 0.935237 1.497847 -2.624743 14 6 0 1.255665 -0.498216 -1.944990 15 1 0 0.698512 -0.940469 -2.747234 16 1 0 2.031196 -1.108332 -1.530020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072963 0.000000 3 H 1.073802 1.811724 0.000000 4 C 1.368859 2.112455 2.124572 0.000000 5 H 2.112980 3.040949 2.438812 1.074423 0.000000 6 C 2.406941 2.698611 3.378323 1.395785 2.127864 7 H 3.355681 3.758323 4.231527 2.126912 2.415543 8 C 2.823987 2.634581 3.892447 2.415870 3.358989 9 H 2.662283 2.079984 3.692236 2.750125 3.808653 10 H 3.892696 3.672665 4.956933 3.379024 4.221455 11 C 2.231596 2.458362 2.691197 2.816069 3.474190 12 H 2.547859 3.136650 2.771239 2.872696 3.205721 13 H 2.517180 2.506243 2.705311 3.493459 4.167220 14 C 2.952794 2.906243 3.731584 3.158204 3.966651 15 H 3.509289 3.127889 4.307867 3.885810 4.810930 16 H 3.671209 3.794626 4.457565 3.520446 4.170090 6 7 8 9 10 6 C 0.000000 7 H 1.074433 0.000000 8 C 1.368551 2.106656 0.000000 9 H 2.140990 3.058253 1.068352 0.000000 10 H 2.116682 2.415738 1.074640 1.800113 0.000000 11 C 3.135990 3.935289 2.968936 2.923674 3.742489 12 H 3.369852 3.973642 3.565243 3.751978 4.311753 13 H 3.979849 4.876717 3.700697 3.363202 4.506549 14 C 2.838458 3.540447 2.197129 2.295477 2.670612 15 H 3.456831 4.219911 2.441919 2.181267 2.736788 16 H 2.953798 3.344002 2.450486 2.924770 2.599978 11 12 13 14 15 11 C 0.000000 12 H 1.071923 0.000000 13 H 1.075742 1.804408 0.000000 14 C 1.375149 2.114698 2.132840 0.000000 15 H 2.119079 3.044425 2.452841 1.072196 0.000000 16 H 2.128357 2.440176 3.031785 1.070463 1.812688 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 -0.454871 1.394538 -0.525321 2 1 0 -0.179499 0.990781 -1.480518 3 1 0 -0.398277 2.464139 -0.449161 4 6 0 -1.305095 0.686996 0.281078 5 1 0 -1.840689 1.200835 1.057926 6 6 0 -1.283740 -0.708477 0.301525 7 1 0 -1.825618 -1.214569 1.079115 8 6 0 -0.404759 -1.428283 -0.461497 9 1 0 -0.053502 -1.084184 -1.409965 10 1 0 -0.325337 -2.490567 -0.319735 11 6 0 1.510841 0.714340 0.282966 12 1 0 1.359085 1.155878 1.247865 13 1 0 2.058718 1.332760 -0.405953 14 6 0 1.551382 -0.655916 0.174380 15 1 0 2.004787 -1.103196 -0.688155 16 1 0 1.517779 -1.271063 1.049798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4490674 3.6142695 2.3531399 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 227.5138926772 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= 5.70D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000572 -0.000367 -0.003519 Ang= -0.41 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=4724180. 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) = -231.601355884 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000759543 -0.000569930 0.000444232 2 1 0.003206302 0.001775715 -0.002806749 3 1 0.000361547 0.000007700 -0.000144075 4 6 0.000935836 -0.000171022 -0.000102673 5 1 -0.000169267 -0.000071600 0.000126203 6 6 -0.001058061 0.000465326 0.000616400 7 1 0.000313414 0.000081845 -0.000145581 8 6 0.000622024 -0.001313517 0.000145758 9 1 -0.004464769 0.000793369 0.003599235 10 1 -0.000082050 0.000015288 -0.000148188 11 6 0.001635567 -0.000527226 -0.000680289 12 1 -0.000726855 0.000460314 0.000564091 13 1 -0.004643912 -0.001367905 0.002992443 14 6 0.001853781 0.000799853 -0.001823152 15 1 0.003438667 -0.000405145 -0.003504871 16 1 -0.000462683 0.000026934 0.000867215 ------------------------------------------------------------------- Cartesian Forces: Max 0.004643912 RMS 0.001649214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005548587 RMS 0.000984406 Search for a saddle point. Step number 40 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.18962 0.01094 0.01428 0.02018 0.02599 Eigenvalues --- 0.03031 0.03498 0.03890 0.04045 0.04814 Eigenvalues --- 0.05470 0.06318 0.09870 0.10745 0.10929 Eigenvalues --- 0.11851 0.12183 0.12575 0.13085 0.14481 Eigenvalues --- 0.15749 0.16063 0.17492 0.18708 0.19497 Eigenvalues --- 0.22215 0.27532 0.36743 0.38864 0.39063 Eigenvalues --- 0.39367 0.39590 0.39819 0.39907 0.41638 Eigenvalues --- 0.42382 0.47241 0.53636 0.68579 0.69683 Eigenvalues --- 0.80344 1.23674 Eigenvectors required to have negative eigenvalues: A4 A18 A14 A22 R6 1 -0.35294 -0.32329 -0.30791 -0.30079 -0.27205 R4 R14 D24 D12 D21 1 -0.23753 0.23061 -0.21560 -0.18096 0.16101 RFO step: Lambda0=3.583797614D-06 Lambda=-2.08242068D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02288756 RMS(Int)= 0.00032606 Iteration 2 RMS(Cart)= 0.00050110 RMS(Int)= 0.00006465 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00006465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02761 0.00012 0.00000 0.00082 0.00084 2.02845 R2 2.02919 0.00003 0.00000 0.00020 0.00020 2.02939 R3 2.58677 0.00056 0.00000 0.00101 0.00105 2.58782 R4 4.73611 -0.00383 0.00000 0.04791 0.04793 4.78405 R5 2.03037 -0.00001 0.00000 0.00010 0.00010 2.03046 R6 2.63765 -0.00006 0.00000 -0.00262 -0.00260 2.63505 R7 2.03038 -0.00002 0.00000 -0.00002 -0.00002 2.03037 R8 2.58619 0.00024 0.00000 0.00084 0.00082 2.58701 R9 2.01889 0.00045 0.00000 0.00032 0.00029 2.01919 R10 2.03077 -0.00003 0.00000 0.00000 0.00000 2.03078 R11 4.12200 0.00555 0.00000 0.04583 0.04581 4.16780 R12 2.02564 -0.00004 0.00000 -0.00047 -0.00047 2.02517 R13 2.03286 -0.00037 0.00000 0.00071 0.00067 2.03353 R14 2.59865 -0.00039 0.00000 0.00053 0.00052 2.59917 R15 2.02616 0.00046 0.00000 -0.00065 -0.00063 2.02553 R16 2.02288 -0.00001 0.00000 -0.00013 -0.00013 2.02276 A1 2.00914 -0.00007 0.00000 -0.00013 -0.00016 2.00899 A2 2.08214 0.00047 0.00000 0.00073 0.00073 2.08287 A3 2.10112 -0.00030 0.00000 -0.00276 -0.00275 2.09837 A4 1.36551 0.00084 0.00000 0.00123 0.00137 1.36689 A5 2.08102 -0.00014 0.00000 -0.00045 -0.00044 2.08057 A6 2.11285 0.00049 0.00000 0.00165 0.00163 2.11447 A7 2.06596 -0.00031 0.00000 -0.00070 -0.00070 2.06526 A8 2.06441 -0.00009 0.00000 0.00071 0.00074 2.06515 A9 2.12646 0.00001 0.00000 -0.00241 -0.00249 2.12396 A10 2.07109 0.00001 0.00000 0.00062 0.00066 2.07175 A11 2.13737 -0.00056 0.00000 -0.00369 -0.00376 2.13360 A12 2.08729 0.00052 0.00000 0.00075 0.00080 2.08809 A13 1.99456 0.00004 0.00000 0.00071 0.00071 1.99527 A14 1.58446 0.00008 0.00000 -0.02620 -0.02619 1.55827 A15 1.99520 0.00012 0.00000 -0.00007 -0.00009 1.99511 A16 2.07796 0.00041 0.00000 0.00359 0.00360 2.08156 A17 2.10279 -0.00017 0.00000 -0.00284 -0.00278 2.10000 A18 1.30912 0.00151 0.00000 -0.00166 -0.00183 1.30729 A19 2.08480 0.00003 0.00000 0.00047 0.00054 2.08534 A20 2.10262 0.00016 0.00000 0.00004 0.00004 2.10266 A21 2.01687 0.00021 0.00000 -0.00259 -0.00265 2.01423 A22 1.43390 0.00038 0.00000 -0.01409 -0.01422 1.41969 D1 1.42717 -0.00056 0.00000 0.01558 0.01565 1.44282 D2 -2.15711 -0.00041 0.00000 0.00990 0.00996 -2.14715 D3 -2.78295 -0.00004 0.00000 0.01089 0.01092 -2.77203 D4 0.59293 -0.00020 0.00000 0.00857 0.00864 0.60157 D5 -0.10772 0.00019 0.00000 0.00565 0.00566 -0.10205 D6 -3.01502 0.00004 0.00000 0.00332 0.00338 -3.01164 D7 0.96660 -0.00106 0.00000 -0.02964 -0.02964 0.93696 D8 2.93684 -0.00015 0.00000 0.00582 0.00579 2.94263 D9 0.01822 0.00023 0.00000 0.01128 0.01130 0.02952 D10 0.02757 -0.00032 0.00000 0.00349 0.00349 0.03106 D11 -2.89105 0.00006 0.00000 0.00895 0.00900 -2.88205 D12 -0.54458 -0.00031 0.00000 -0.00143 -0.00148 -0.54606 D13 2.99531 -0.00033 0.00000 0.00506 0.00498 3.00030 D14 2.82081 0.00009 0.00000 0.00404 0.00404 2.82485 D15 0.07751 0.00007 0.00000 0.01053 0.01051 0.08802 D16 2.09027 -0.00048 0.00000 0.01467 0.01451 2.10478 D17 -1.43031 -0.00036 0.00000 0.00856 0.00844 -1.42187 D18 -0.76146 -0.00084 0.00000 -0.03132 -0.03121 -0.79267 D19 -2.07109 0.00165 0.00000 0.02628 0.02623 -2.04486 D20 1.55606 0.00077 0.00000 0.02377 0.02364 1.57970 D21 -2.79939 -0.00059 0.00000 0.01691 0.01685 -2.78254 D22 -0.09235 0.00052 0.00000 0.01082 0.01083 -0.08152 D23 -0.16592 0.00025 0.00000 0.01842 0.01845 -0.14747 D24 2.54113 0.00136 0.00000 0.01233 0.01243 2.55356 D25 -1.63660 0.00133 0.00000 0.01300 0.01319 -1.62340 D26 1.91893 0.00028 0.00000 0.01821 0.01832 1.93725 Item Value Threshold Converged? Maximum Force 0.005549 0.000450 NO RMS Force 0.000984 0.000300 NO Maximum Displacement 0.070591 0.001800 NO RMS Displacement 0.023156 0.001200 NO Predicted change in Energy=-1.031657D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310997 1.505224 -0.427592 2 1 0 -1.048235 1.113526 -1.102318 3 1 0 -0.224867 2.575629 -0.418205 4 6 0 0.044535 0.775277 0.675162 5 1 0 0.497672 1.275414 1.511240 6 6 0 0.087458 -0.617890 0.634876 7 1 0 0.546266 -1.137714 1.455646 8 6 0 -0.189016 -1.313141 -0.511560 9 1 0 -0.881796 -0.955454 -1.242194 10 1 0 -0.020498 -2.374008 -0.543449 11 6 0 1.304211 0.868185 -1.846422 12 1 0 2.076851 1.335830 -1.269517 13 1 0 0.922713 1.474171 -2.649684 14 6 0 1.267427 -0.503960 -1.933876 15 1 0 0.735867 -0.967009 -2.741290 16 1 0 2.042872 -1.096880 -1.494695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073408 0.000000 3 H 1.073906 1.812096 0.000000 4 C 1.369413 2.113764 2.123511 0.000000 5 H 2.113250 3.040843 2.436264 1.074475 0.000000 6 C 2.407326 2.702858 3.377142 1.394410 2.126238 7 H 3.356576 3.762140 4.230234 2.126128 2.414257 8 C 2.822253 2.641205 3.890055 2.413368 3.356170 9 H 2.654114 2.080371 3.684977 2.744043 3.802775 10 H 3.891819 3.678514 4.955437 3.377460 4.220015 11 C 2.242275 2.479493 2.700602 2.820249 3.477102 12 H 2.537587 3.137441 2.749498 2.868153 3.198447 13 H 2.541790 2.531608 2.740374 3.509167 4.187297 14 C 2.965996 2.944493 3.742735 3.152616 3.953165 15 H 3.544159 3.193411 4.343964 3.896877 4.813441 16 H 3.667472 3.820313 4.448459 3.493794 4.129293 6 7 8 9 10 6 C 0.000000 7 H 1.074423 0.000000 8 C 1.368988 2.107442 0.000000 9 H 2.139344 3.057927 1.068508 0.000000 10 H 2.117559 2.417855 1.074641 1.800659 0.000000 11 C 3.137794 3.937229 2.961380 2.910220 3.736899 12 H 3.376599 3.985928 3.567310 3.742234 4.323071 13 H 3.982801 4.880306 3.684647 3.337717 4.487132 14 C 2.829098 3.522865 2.190658 2.302483 2.662539 15 H 3.455549 4.204683 2.438630 2.205507 2.717028 16 H 2.930554 3.308475 2.448397 2.938952 2.606419 11 12 13 14 15 11 C 0.000000 12 H 1.071673 0.000000 13 H 1.076099 1.804448 0.000000 14 C 1.375422 2.116924 2.131716 0.000000 15 H 2.119373 3.044244 2.450034 1.071862 0.000000 16 H 2.128570 2.443346 3.032995 1.070397 1.810836 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 -0.490307 1.391656 -0.520893 2 1 0 -0.225415 1.006205 -1.487052 3 1 0 -0.454323 2.461230 -0.431497 4 6 0 -1.315334 0.659387 0.290528 5 1 0 -1.852369 1.156026 1.077572 6 6 0 -1.266824 -0.734150 0.299586 7 1 0 -1.792671 -1.257493 1.076748 8 6 0 -0.374026 -1.427782 -0.472368 9 1 0 -0.035450 -1.064337 -1.418403 10 1 0 -0.274383 -2.490184 -0.344977 11 6 0 1.503727 0.738571 0.269743 12 1 0 1.342443 1.199558 1.223662 13 1 0 2.049468 1.347375 -0.429909 14 6 0 1.558212 -0.633250 0.186537 15 1 0 2.034309 -1.092055 -0.657097 16 1 0 1.515710 -1.232923 1.072163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459378 3.6133335 2.3547242 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 227.4930550341 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= 5.71D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 -0.001149 -0.000808 -0.009164 Ang= -1.06 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=4724180. 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) = -231.601486696 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000616982 -0.000615037 0.000829203 2 1 0.004005146 0.001493739 -0.003198340 3 1 0.000311558 -0.000038634 -0.000331452 4 6 0.000468006 0.000974876 -0.000190732 5 1 -0.000123849 0.000010478 0.000085773 6 6 -0.000671933 -0.000294243 0.000441555 7 1 0.000188872 0.000037328 -0.000112740 8 6 0.000273339 -0.001486979 0.000160746 9 1 -0.004062510 0.000604069 0.003168211 10 1 -0.000011657 0.000022680 -0.000134960 11 6 0.001224359 -0.000028670 -0.000443865 12 1 -0.000415057 0.000152273 0.000358238 13 1 -0.004790412 -0.001276753 0.003397087 14 6 0.001628290 0.000740106 -0.001398666 15 1 0.002851942 -0.000444075 -0.003423929 16 1 -0.000259112 0.000148844 0.000793872 ------------------------------------------------------------------- Cartesian Forces: Max 0.004790412 RMS 0.001616794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005021889 RMS 0.000963503 Search for a saddle point. Step number 41 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.18905 0.01154 0.01365 0.02011 0.02626 Eigenvalues --- 0.03009 0.03496 0.03811 0.03956 0.04792 Eigenvalues --- 0.05416 0.06332 0.09577 0.10745 0.10943 Eigenvalues --- 0.11863 0.12077 0.12407 0.13109 0.14221 Eigenvalues --- 0.15686 0.16041 0.17524 0.18661 0.19506 Eigenvalues --- 0.21962 0.27403 0.36767 0.38862 0.39063 Eigenvalues --- 0.39368 0.39590 0.39821 0.39907 0.41696 Eigenvalues --- 0.42343 0.47167 0.53520 0.68560 0.69658 Eigenvalues --- 0.80231 1.17230 Eigenvectors required to have negative eigenvalues: A4 A18 A14 A22 R6 1 -0.34684 -0.32586 -0.29865 -0.29284 -0.26980 R4 R14 D24 D12 D21 1 -0.26702 0.23001 -0.22343 -0.17957 0.15967 RFO step: Lambda0=5.378629247D-06 Lambda=-1.23291142D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00981287 RMS(Int)= 0.00006284 Iteration 2 RMS(Cart)= 0.00008419 RMS(Int)= 0.00000982 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000982 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02845 -0.00013 0.00000 0.00062 0.00062 2.02907 R2 2.02939 -0.00002 0.00000 0.00005 0.00005 2.02944 R3 2.58782 0.00011 0.00000 0.00040 0.00040 2.58821 R4 4.78405 -0.00446 0.00000 0.01685 0.01684 4.80089 R5 2.03046 0.00002 0.00000 -0.00006 -0.00006 2.03041 R6 2.63505 0.00100 0.00000 0.00168 0.00168 2.63674 R7 2.03037 -0.00002 0.00000 -0.00001 -0.00001 2.03035 R8 2.58701 0.00044 0.00000 0.00171 0.00172 2.58873 R9 2.01919 0.00045 0.00000 0.00129 0.00129 2.02047 R10 2.03078 -0.00002 0.00000 0.00011 0.00011 2.03089 R11 4.16780 0.00502 0.00000 0.03147 0.03148 4.19928 R12 2.02517 -0.00004 0.00000 -0.00043 -0.00043 2.02474 R13 2.03353 -0.00047 0.00000 0.00032 0.00032 2.03385 R14 2.59917 -0.00031 0.00000 0.00120 0.00120 2.60037 R15 2.02553 0.00084 0.00000 0.00072 0.00072 2.02624 R16 2.02276 0.00006 0.00000 0.00015 0.00015 2.02291 A1 2.00899 -0.00014 0.00000 0.00019 0.00019 2.00917 A2 2.08287 0.00036 0.00000 -0.00250 -0.00252 2.08035 A3 2.09837 -0.00011 0.00000 0.00061 0.00061 2.09898 A4 1.36689 0.00099 0.00000 -0.00150 -0.00148 1.36541 A5 2.08057 -0.00021 0.00000 0.00171 0.00171 2.08228 A6 2.11447 0.00039 0.00000 -0.00168 -0.00170 2.11277 A7 2.06526 -0.00016 0.00000 0.00162 0.00162 2.06687 A8 2.06515 -0.00014 0.00000 -0.00068 -0.00068 2.06447 A9 2.12396 0.00013 0.00000 -0.00041 -0.00043 2.12353 A10 2.07175 -0.00005 0.00000 -0.00045 -0.00046 2.07129 A11 2.13360 -0.00067 0.00000 -0.00149 -0.00150 2.13210 A12 2.08809 0.00057 0.00000 0.00040 0.00039 2.08848 A13 1.99527 0.00010 0.00000 -0.00126 -0.00126 1.99401 A14 1.55827 0.00049 0.00000 -0.01389 -0.01389 1.54437 A15 1.99511 0.00027 0.00000 0.00152 0.00151 1.99663 A16 2.08156 0.00017 0.00000 -0.00037 -0.00037 2.08118 A17 2.10000 -0.00023 0.00000 -0.00100 -0.00099 2.09901 A18 1.30729 0.00146 0.00000 -0.00050 -0.00051 1.30678 A19 2.08534 0.00022 0.00000 0.00289 0.00291 2.08824 A20 2.10266 -0.00017 0.00000 -0.00356 -0.00356 2.09910 A21 2.01423 0.00028 0.00000 0.00146 0.00145 2.01568 A22 1.41969 0.00050 0.00000 -0.00616 -0.00618 1.41351 D1 1.44282 -0.00081 0.00000 0.00224 0.00225 1.44507 D2 -2.14715 -0.00060 0.00000 -0.00143 -0.00142 -2.14857 D3 -2.77203 -0.00015 0.00000 0.01675 0.01676 -2.75527 D4 0.60157 -0.00022 0.00000 0.00827 0.00828 0.60985 D5 -0.10205 0.00007 0.00000 0.01272 0.01273 -0.08932 D6 -3.01164 0.00000 0.00000 0.00425 0.00426 -3.00739 D7 0.93696 -0.00062 0.00000 -0.00926 -0.00928 0.92768 D8 2.94263 -0.00026 0.00000 -0.00884 -0.00884 2.93379 D9 0.02952 0.00000 0.00000 -0.00104 -0.00103 0.02849 D10 0.03106 -0.00033 0.00000 -0.01726 -0.01726 0.01380 D11 -2.88205 -0.00006 0.00000 -0.00946 -0.00945 -2.89150 D12 -0.54606 -0.00037 0.00000 -0.00160 -0.00161 -0.54766 D13 3.00030 -0.00039 0.00000 0.00554 0.00553 3.00582 D14 2.82485 -0.00010 0.00000 0.00626 0.00626 2.83112 D15 0.08802 -0.00011 0.00000 0.01340 0.01340 0.10142 D16 2.10478 -0.00066 0.00000 0.00606 0.00604 2.11082 D17 -1.42187 -0.00053 0.00000 -0.00037 -0.00038 -1.42225 D18 -0.79267 -0.00060 0.00000 -0.01307 -0.01305 -0.80572 D19 -2.04486 0.00100 0.00000 0.00778 0.00776 -2.03709 D20 1.57970 0.00051 0.00000 0.00753 0.00751 1.58721 D21 -2.78254 -0.00045 0.00000 0.00954 0.00953 -2.77301 D22 -0.08152 0.00047 0.00000 0.01197 0.01197 -0.06955 D23 -0.14747 0.00009 0.00000 0.01030 0.01030 -0.13717 D24 2.55356 0.00101 0.00000 0.01273 0.01273 2.56629 D25 -1.62340 0.00097 0.00000 0.00523 0.00525 -1.61815 D26 1.93725 0.00020 0.00000 0.00418 0.00418 1.94143 Item Value Threshold Converged? Maximum Force 0.005022 0.000450 NO RMS Force 0.000964 0.000300 NO Maximum Displacement 0.031112 0.001800 NO RMS Displacement 0.009853 0.001200 NO Predicted change in Energy=-5.916636D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309280 1.506318 -0.424587 2 1 0 -1.053830 1.117252 -1.093306 3 1 0 -0.218577 2.576380 -0.416203 4 6 0 0.046980 0.774748 0.677118 5 1 0 0.494626 1.273164 1.517134 6 6 0 0.087762 -0.619260 0.633032 7 1 0 0.554399 -1.140983 1.448154 8 6 0 -0.192760 -1.311029 -0.515609 9 1 0 -0.888508 -0.949181 -1.242359 10 1 0 -0.030963 -2.372929 -0.549878 11 6 0 1.301705 0.867721 -1.851408 12 1 0 2.071390 1.342091 -1.276470 13 1 0 0.916568 1.466617 -2.658466 14 6 0 1.272361 -0.505676 -1.931704 15 1 0 0.751900 -0.978659 -2.741093 16 1 0 2.046688 -1.089374 -1.478231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073738 0.000000 3 H 1.073931 1.812503 0.000000 4 C 1.369624 2.112698 2.124087 0.000000 5 H 2.114451 3.039148 2.438200 1.074445 0.000000 6 C 2.407132 2.701656 3.377403 1.395301 2.128014 7 H 3.355787 3.760990 4.229906 2.126498 2.415872 8 C 2.821224 2.640402 3.888765 2.414651 3.358957 9 H 2.652119 2.078388 3.682516 2.744351 3.803509 10 H 3.891236 3.677354 4.954666 3.379269 4.224071 11 C 2.244749 2.487072 2.700108 2.824256 3.487525 12 H 2.533824 3.138647 2.739978 2.869951 3.208607 13 H 2.548430 2.540522 2.747339 3.515819 4.201320 14 C 2.970036 2.957697 3.744156 3.153885 3.957730 15 H 3.559131 3.220047 4.357205 3.905830 4.823835 16 H 3.660378 3.824993 4.438139 3.481280 4.118579 6 7 8 9 10 6 C 0.000000 7 H 1.074416 0.000000 8 C 1.369895 2.107968 0.000000 9 H 2.139870 3.059024 1.069188 0.000000 10 H 2.118661 2.419188 1.074702 1.800547 0.000000 11 C 3.139619 3.934522 2.960529 2.910173 3.737886 12 H 3.380514 3.986288 3.569920 3.743272 4.330034 13 H 3.983938 4.878019 3.679370 3.331627 4.481749 14 C 2.827374 3.513192 2.191003 2.311114 2.663593 15 H 3.457595 4.197040 2.440416 2.222163 2.712616 16 H 2.918189 3.285319 2.447631 2.947993 2.612659 11 12 13 14 15 11 C 0.000000 12 H 1.071446 0.000000 13 H 1.076267 1.805280 0.000000 14 C 1.376055 2.117078 2.131833 0.000000 15 H 2.122014 3.045004 2.452206 1.072242 0.000000 16 H 2.127082 2.439946 3.033680 1.070478 1.812058 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 -0.500650 1.389730 -0.518847 2 1 0 -0.242583 1.007798 -1.488611 3 1 0 -0.467642 2.459177 -0.426529 4 6 0 -1.320056 0.651761 0.293461 5 1 0 -1.865614 1.144195 1.077239 6 6 0 -1.261348 -0.742290 0.299756 7 1 0 -1.775435 -1.269989 1.081816 8 6 0 -0.364804 -1.427905 -0.476616 9 1 0 -0.033367 -1.059018 -1.423841 10 1 0 -0.260121 -2.490634 -0.355653 11 6 0 1.502448 0.746796 0.264180 12 1 0 1.339296 1.214236 1.214378 13 1 0 2.046300 1.351137 -0.441049 14 6 0 1.561570 -0.626077 0.191704 15 1 0 2.046764 -1.092751 -0.642865 16 1 0 1.509444 -1.216237 1.083285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437686 3.6088213 2.3534984 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 227.4072909731 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= 5.73D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000010 -0.000232 -0.002842 Ang= -0.33 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=4724180. 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) = -231.601569244 A.U. after 11 cycles NFock= 11 Conv=0.28D-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 -0.000951902 -0.000561743 0.000920076 2 1 0.004591693 0.001533759 -0.003617511 3 1 0.000085116 -0.000039498 -0.000165587 4 6 0.000001668 0.000179006 -0.000251429 5 1 0.000535952 -0.000094268 -0.000247572 6 6 -0.000342248 0.000151906 -0.000290927 7 1 -0.000324328 -0.000066543 0.000142868 8 6 -0.000121790 -0.001048627 0.000611319 9 1 -0.003458816 0.000567673 0.003209557 10 1 0.000320153 0.000108382 -0.000131805 11 6 0.000669612 -0.000610521 -0.000651681 12 1 -0.000371750 0.000249710 0.000364026 13 1 -0.004621692 -0.001232074 0.003518109 14 6 0.001452694 0.001110410 -0.000758533 15 1 0.002776107 -0.000216619 -0.002984328 16 1 -0.000240469 -0.000030953 0.000333416 ------------------------------------------------------------------- Cartesian Forces: Max 0.004621692 RMS 0.001589180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004829383 RMS 0.000938123 Search for a saddle point. Step number 42 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.18818 0.01014 0.01371 0.02204 0.02622 Eigenvalues --- 0.03006 0.03492 0.03658 0.03935 0.04787 Eigenvalues --- 0.05333 0.06345 0.09284 0.10751 0.10950 Eigenvalues --- 0.11864 0.12005 0.12279 0.13123 0.13971 Eigenvalues --- 0.15629 0.16014 0.17545 0.18627 0.19494 Eigenvalues --- 0.21783 0.27345 0.36770 0.38860 0.39064 Eigenvalues --- 0.39368 0.39590 0.39822 0.39905 0.41706 Eigenvalues --- 0.42308 0.47147 0.53424 0.68556 0.69604 Eigenvalues --- 0.80168 1.10617 Eigenvectors required to have negative eigenvalues: A4 A18 A22 R4 A14 1 -0.34040 -0.32915 -0.28748 -0.28706 -0.28638 R6 D24 R14 D12 D2 1 -0.26982 -0.24514 0.22897 -0.18053 -0.15480 RFO step: Lambda0=4.700579682D-06 Lambda=-1.04341125D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00971487 RMS(Int)= 0.00005782 Iteration 2 RMS(Cart)= 0.00007377 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02907 -0.00031 0.00000 0.00108 0.00109 2.03016 R2 2.02944 -0.00003 0.00000 -0.00012 -0.00012 2.02931 R3 2.58821 0.00009 0.00000 0.00148 0.00148 2.58970 R4 4.80089 -0.00483 0.00000 0.00871 0.00871 4.80960 R5 2.03041 -0.00001 0.00000 -0.00011 -0.00011 2.03029 R6 2.63674 0.00015 0.00000 -0.00326 -0.00326 2.63348 R7 2.03035 0.00000 0.00000 0.00014 0.00014 2.03049 R8 2.58873 -0.00047 0.00000 0.00113 0.00113 2.58985 R9 2.02047 0.00008 0.00000 -0.00007 -0.00007 2.02040 R10 2.03089 -0.00005 0.00000 -0.00003 -0.00003 2.03087 R11 4.19928 0.00461 0.00000 0.02979 0.02979 4.22907 R12 2.02474 0.00004 0.00000 -0.00024 -0.00024 2.02450 R13 2.03385 -0.00044 0.00000 0.00080 0.00080 2.03465 R14 2.60037 -0.00075 0.00000 0.00047 0.00047 2.60084 R15 2.02624 0.00046 0.00000 -0.00017 -0.00017 2.02607 R16 2.02291 -0.00002 0.00000 -0.00031 -0.00031 2.02260 A1 2.00917 -0.00019 0.00000 0.00059 0.00059 2.00976 A2 2.08035 0.00060 0.00000 0.00018 0.00017 2.08053 A3 2.09898 -0.00025 0.00000 -0.00022 -0.00022 2.09876 A4 1.36541 0.00091 0.00000 -0.00343 -0.00341 1.36200 A5 2.08228 -0.00030 0.00000 0.00051 0.00050 2.08278 A6 2.11277 0.00066 0.00000 -0.00008 -0.00010 2.11268 A7 2.06687 -0.00037 0.00000 0.00114 0.00113 2.06800 A8 2.06447 -0.00001 0.00000 -0.00018 -0.00019 2.06428 A9 2.12353 -0.00004 0.00000 -0.00073 -0.00076 2.12277 A10 2.07129 0.00002 0.00000 -0.00125 -0.00126 2.07003 A11 2.13210 -0.00079 0.00000 -0.00159 -0.00161 2.13049 A12 2.08848 0.00051 0.00000 -0.00032 -0.00032 2.08817 A13 1.99401 0.00032 0.00000 -0.00034 -0.00034 1.99367 A14 1.54437 0.00057 0.00000 -0.01350 -0.01350 1.53087 A15 1.99663 0.00005 0.00000 -0.00037 -0.00038 1.99625 A16 2.08118 0.00020 0.00000 0.00260 0.00260 2.08378 A17 2.09901 -0.00010 0.00000 -0.00075 -0.00075 2.09826 A18 1.30678 0.00137 0.00000 -0.00029 -0.00030 1.30648 A19 2.08824 -0.00002 0.00000 0.00232 0.00233 2.09057 A20 2.09910 0.00018 0.00000 0.00032 0.00032 2.09942 A21 2.01568 0.00008 0.00000 -0.00150 -0.00151 2.01417 A22 1.41351 0.00032 0.00000 -0.00735 -0.00736 1.40615 D1 1.44507 -0.00067 0.00000 -0.00123 -0.00122 1.44385 D2 -2.14857 -0.00038 0.00000 -0.00005 -0.00005 -2.14862 D3 -2.75527 -0.00053 0.00000 0.01264 0.01265 -2.74262 D4 0.60985 -0.00041 0.00000 0.00438 0.00439 0.61425 D5 -0.08932 -0.00019 0.00000 0.01410 0.01410 -0.07523 D6 -3.00739 -0.00007 0.00000 0.00584 0.00584 -3.00154 D7 0.92768 -0.00071 0.00000 -0.01113 -0.01113 0.91656 D8 2.93379 -0.00003 0.00000 -0.00477 -0.00477 2.92901 D9 0.02849 0.00009 0.00000 0.00588 0.00589 0.03437 D10 0.01380 0.00008 0.00000 -0.01288 -0.01288 0.00092 D11 -2.89150 0.00020 0.00000 -0.00223 -0.00222 -2.89372 D12 -0.54766 -0.00032 0.00000 -0.00684 -0.00684 -0.55450 D13 3.00582 -0.00052 0.00000 -0.00031 -0.00032 3.00551 D14 2.83112 -0.00020 0.00000 0.00372 0.00372 2.83483 D15 0.10142 -0.00040 0.00000 0.01024 0.01024 0.11166 D16 2.11082 -0.00069 0.00000 0.00533 0.00531 2.11613 D17 -1.42225 -0.00044 0.00000 -0.00085 -0.00086 -1.42311 D18 -0.80572 -0.00048 0.00000 -0.01086 -0.01084 -0.81656 D19 -2.03709 0.00081 0.00000 0.01268 0.01267 -2.02442 D20 1.58721 0.00043 0.00000 0.00883 0.00883 1.59603 D21 -2.77301 -0.00041 0.00000 0.00627 0.00627 -2.76674 D22 -0.06955 0.00022 0.00000 0.00885 0.00885 -0.06070 D23 -0.13717 -0.00006 0.00000 0.00944 0.00944 -0.12773 D24 2.56629 0.00057 0.00000 0.01201 0.01202 2.57831 D25 -1.61815 0.00075 0.00000 0.00436 0.00438 -1.61378 D26 1.94143 0.00012 0.00000 0.00152 0.00153 1.94296 Item Value Threshold Converged? Maximum Force 0.004829 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.033228 0.001800 NO RMS Displacement 0.009740 0.001200 NO Predicted change in Energy=-4.997635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.307493 1.506393 -0.424194 2 1 0 -1.060348 1.122402 -1.087450 3 1 0 -0.207579 2.575578 -0.417352 4 6 0 0.052033 0.772355 0.675784 5 1 0 0.499014 1.269205 1.517004 6 6 0 0.087221 -0.620043 0.630543 7 1 0 0.560203 -1.143825 1.440771 8 6 0 -0.195683 -1.309071 -0.519871 9 1 0 -0.894345 -0.944729 -1.242510 10 1 0 -0.037940 -2.371520 -0.555540 11 6 0 1.296441 0.867571 -1.852790 12 1 0 2.058935 1.351483 -1.276463 13 1 0 0.909008 1.460241 -2.663899 14 6 0 1.275932 -0.506552 -1.927465 15 1 0 0.768349 -0.988199 -2.739799 16 1 0 2.046714 -1.084086 -1.460648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074313 0.000000 3 H 1.073866 1.813276 0.000000 4 C 1.370410 2.113982 2.124609 0.000000 5 H 2.115410 3.039135 2.438774 1.074385 0.000000 6 C 2.406242 2.702689 3.375943 1.393577 2.127122 7 H 3.354795 3.762163 4.228011 2.124897 2.415010 8 C 2.819306 2.642319 3.886020 2.413148 3.358418 9 H 2.649912 2.079574 3.680367 2.742966 3.802351 10 H 3.889488 3.679095 4.951935 3.377603 4.223582 11 C 2.240889 2.491011 2.690696 2.819806 3.486074 12 H 2.519988 3.133389 2.715431 2.859075 3.200560 13 H 2.549174 2.545131 2.745490 3.515833 4.205300 14 C 2.969681 2.969397 3.739087 3.148085 3.952377 15 H 3.569657 3.244845 4.364253 3.908819 4.825846 16 H 3.650631 3.829059 4.423058 3.462580 4.098752 6 7 8 9 10 6 C 0.000000 7 H 1.074490 0.000000 8 C 1.370491 2.107792 0.000000 9 H 2.139444 3.058651 1.069149 0.000000 10 H 2.118993 2.418733 1.074688 1.800303 0.000000 11 C 3.137221 3.928779 2.956497 2.907992 3.735658 12 H 3.378053 3.981974 3.568511 3.741070 4.333286 13 H 3.981993 4.873515 3.672368 3.325104 4.474850 14 C 2.822999 3.501914 2.188837 2.317600 2.662057 15 H 3.458132 4.188640 2.441391 2.237926 2.708258 16 H 2.903107 3.260600 2.442134 2.952428 2.611989 11 12 13 14 15 11 C 0.000000 12 H 1.071317 0.000000 13 H 1.076690 1.805309 0.000000 14 C 1.376303 2.118771 2.131957 0.000000 15 H 2.123570 3.046486 2.453652 1.072153 0.000000 16 H 2.127357 2.442554 3.035752 1.070312 1.810977 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 -0.500220 1.389886 -0.517881 2 1 0 -0.250471 1.012531 -1.492241 3 1 0 -0.461462 2.458447 -0.418565 4 6 0 -1.317105 0.650011 0.296555 5 1 0 -1.864254 1.141379 1.079810 6 6 0 -1.260215 -0.742404 0.298052 7 1 0 -1.767502 -1.271689 1.083575 8 6 0 -0.363000 -1.425831 -0.480523 9 1 0 -0.036075 -1.054980 -1.428505 10 1 0 -0.259191 -2.489046 -0.363252 11 6 0 1.500795 0.746714 0.259200 12 1 0 1.332846 1.224230 1.203389 13 1 0 2.047644 1.344394 -0.450021 14 6 0 1.558644 -0.627003 0.197833 15 1 0 2.052552 -1.102918 -0.626225 16 1 0 1.492513 -1.210581 1.092614 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4447019 3.6175807 2.3586404 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 227.5183470718 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= 5.73D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000154 0.000044 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=4724180. 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) = -231.601640423 A.U. after 10 cycles NFock= 10 Conv=0.93D-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 -0.000412378 -0.000775447 0.000271221 2 1 0.004990429 0.001571815 -0.003526702 3 1 -0.000334325 0.000044103 0.000055942 4 6 -0.001146014 0.000956841 0.000252529 5 1 0.000976770 -0.000076459 -0.000444018 6 6 0.000623863 -0.000388492 -0.000346432 7 1 -0.000757703 -0.000103105 0.000369719 8 6 -0.000108522 -0.001084150 0.000153257 9 1 -0.003340427 0.000591951 0.002896279 10 1 0.000420474 0.000090640 -0.000157417 11 6 -0.000222156 0.000460230 -0.000368237 12 1 0.000011871 -0.000043198 0.000043213 13 1 -0.004256093 -0.001429095 0.003554668 14 6 0.000780167 0.000100748 0.000274861 15 1 0.002527159 -0.000025123 -0.002990507 16 1 0.000246884 0.000108740 -0.000038376 ------------------------------------------------------------------- Cartesian Forces: Max 0.004990429 RMS 0.001556005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005056285 RMS 0.000908789 Search for a saddle point. Step number 43 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.18797 0.01129 0.01400 0.01903 0.02677 Eigenvalues --- 0.03022 0.03480 0.03550 0.03926 0.04811 Eigenvalues --- 0.05247 0.06368 0.09181 0.10774 0.10954 Eigenvalues --- 0.11866 0.11945 0.12217 0.13157 0.13809 Eigenvalues --- 0.15576 0.15991 0.17555 0.18632 0.19496 Eigenvalues --- 0.21649 0.27285 0.36741 0.38859 0.39064 Eigenvalues --- 0.39369 0.39589 0.39823 0.39902 0.41716 Eigenvalues --- 0.42265 0.47125 0.53340 0.68555 0.69547 Eigenvalues --- 0.80121 1.04157 Eigenvectors required to have negative eigenvalues: A4 A18 R4 A22 A14 1 -0.33293 -0.33275 -0.28617 -0.28559 -0.28349 R6 D24 R14 D12 R11 1 -0.26826 -0.26591 0.22869 -0.18061 -0.16025 RFO step: Lambda0=9.365915725D-07 Lambda=-1.19034088D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01277781 RMS(Int)= 0.00010016 Iteration 2 RMS(Cart)= 0.00012009 RMS(Int)= 0.00002193 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03016 -0.00070 0.00000 -0.00008 -0.00008 2.03008 R2 2.02931 0.00001 0.00000 0.00016 0.00016 2.02948 R3 2.58970 0.00008 0.00000 0.00050 0.00049 2.59019 R4 4.80960 -0.00506 0.00000 -0.00798 -0.00799 4.80161 R5 2.03029 0.00002 0.00000 -0.00003 -0.00003 2.03027 R6 2.63348 0.00091 0.00000 0.00170 0.00170 2.63518 R7 2.03049 0.00000 0.00000 0.00005 0.00005 2.03055 R8 2.58985 -0.00006 0.00000 0.00140 0.00140 2.59126 R9 2.02040 0.00016 0.00000 0.00128 0.00128 2.02168 R10 2.03087 -0.00002 0.00000 0.00001 0.00001 2.03088 R11 4.22907 0.00398 0.00000 0.02376 0.02376 4.25283 R12 2.02450 0.00001 0.00000 -0.00034 -0.00034 2.02415 R13 2.03465 -0.00063 0.00000 0.00014 0.00014 2.03479 R14 2.60084 -0.00022 0.00000 0.00089 0.00089 2.60173 R15 2.02607 0.00056 0.00000 0.00029 0.00028 2.02636 R16 2.02260 0.00010 0.00000 0.00024 0.00024 2.02284 A1 2.00976 -0.00026 0.00000 -0.00098 -0.00098 2.00878 A2 2.08053 0.00056 0.00000 -0.00120 -0.00124 2.07929 A3 2.09876 -0.00026 0.00000 -0.00005 -0.00004 2.09872 A4 1.36200 0.00102 0.00000 0.00362 0.00367 1.36567 A5 2.08278 -0.00032 0.00000 0.00140 0.00142 2.08420 A6 2.11268 0.00056 0.00000 -0.00138 -0.00143 2.11125 A7 2.06800 -0.00031 0.00000 0.00115 0.00116 2.06916 A8 2.06428 0.00001 0.00000 -0.00093 -0.00092 2.06335 A9 2.12277 -0.00011 0.00000 -0.00087 -0.00091 2.12186 A10 2.07003 0.00014 0.00000 0.00009 0.00009 2.07013 A11 2.13049 -0.00097 0.00000 -0.00289 -0.00291 2.12758 A12 2.08817 0.00056 0.00000 0.00100 0.00101 2.08918 A13 1.99367 0.00040 0.00000 -0.00023 -0.00024 1.99343 A14 1.53087 0.00045 0.00000 -0.01405 -0.01403 1.51684 A15 1.99625 0.00016 0.00000 0.00195 0.00193 1.99818 A16 2.08378 -0.00006 0.00000 -0.00041 -0.00041 2.08337 A17 2.09826 -0.00019 0.00000 -0.00169 -0.00165 2.09661 A18 1.30648 0.00122 0.00000 0.00489 0.00486 1.31134 A19 2.09057 -0.00032 0.00000 0.00317 0.00319 2.09377 A20 2.09942 0.00008 0.00000 -0.00248 -0.00249 2.09693 A21 2.01417 0.00024 0.00000 0.00132 0.00131 2.01548 A22 1.40615 0.00022 0.00000 -0.00398 -0.00404 1.40211 D1 1.44385 -0.00036 0.00000 0.00041 0.00045 1.44430 D2 -2.14862 -0.00035 0.00000 -0.00463 -0.00458 -2.15321 D3 -2.74262 -0.00064 0.00000 0.01835 0.01837 -2.72426 D4 0.61425 -0.00022 0.00000 0.01193 0.01195 0.62620 D5 -0.07523 -0.00061 0.00000 0.01280 0.01281 -0.06242 D6 -3.00154 -0.00019 0.00000 0.00637 0.00639 -2.99515 D7 0.91656 -0.00057 0.00000 -0.01639 -0.01642 0.90013 D8 2.92901 -0.00002 0.00000 -0.01100 -0.01101 2.91801 D9 0.03437 -0.00021 0.00000 -0.00308 -0.00307 0.03131 D10 0.00092 0.00040 0.00000 -0.01741 -0.01741 -0.01649 D11 -2.89372 0.00021 0.00000 -0.00948 -0.00947 -2.90318 D12 -0.55450 -0.00035 0.00000 -0.00005 -0.00006 -0.55456 D13 3.00551 -0.00042 0.00000 0.00595 0.00593 3.01144 D14 2.83483 -0.00052 0.00000 0.00804 0.00805 2.84288 D15 0.11166 -0.00060 0.00000 0.01404 0.01404 0.12570 D16 2.11613 -0.00051 0.00000 0.00707 0.00702 2.12315 D17 -1.42311 -0.00039 0.00000 0.00169 0.00166 -1.42145 D18 -0.81656 -0.00020 0.00000 -0.01899 -0.01897 -0.83553 D19 -2.02442 0.00019 0.00000 0.00727 0.00724 -2.01718 D20 1.59603 0.00039 0.00000 0.00763 0.00758 1.60362 D21 -2.76674 0.00006 0.00000 0.01429 0.01427 -2.75247 D22 -0.06070 0.00011 0.00000 0.01990 0.01989 -0.04081 D23 -0.12773 -0.00009 0.00000 0.01452 0.01452 -0.11321 D24 2.57831 -0.00004 0.00000 0.02013 0.02014 2.59845 D25 -1.61378 0.00054 0.00000 0.01011 0.01016 -1.60362 D26 1.94296 0.00052 0.00000 0.00572 0.00573 1.94869 Item Value Threshold Converged? Maximum Force 0.005056 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.036246 0.001800 NO RMS Displacement 0.012804 0.001200 NO Predicted change in Energy=-5.930577D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.301975 1.506818 -0.421317 2 1 0 -1.061712 1.129402 -1.080421 3 1 0 -0.194665 2.575374 -0.414501 4 6 0 0.053361 0.770162 0.678598 5 1 0 0.493587 1.264343 1.524919 6 6 0 0.085660 -0.623065 0.629174 7 1 0 0.564667 -1.149099 1.434426 8 6 0 -0.199503 -1.307372 -0.524382 9 1 0 -0.898638 -0.935928 -1.243946 10 1 0 -0.049762 -2.370866 -0.563482 11 6 0 1.291401 0.867928 -1.859068 12 1 0 2.053481 1.362481 -1.291635 13 1 0 0.892394 1.449584 -2.672636 14 6 0 1.282823 -0.507313 -1.923498 15 1 0 0.786046 -1.002377 -2.734642 16 1 0 2.053298 -1.072871 -1.441467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074272 0.000000 3 H 1.073953 1.812748 0.000000 4 C 1.370671 2.113430 2.124894 0.000000 5 H 2.116494 3.037261 2.440049 1.074371 0.000000 6 C 2.406282 2.703760 3.376070 1.394477 2.128632 7 H 3.353915 3.763127 4.226915 2.125152 2.416184 8 C 2.817940 2.643945 3.884303 2.413969 3.360613 9 H 2.645700 2.078201 3.675976 2.741025 3.800802 10 H 3.888477 3.680100 4.950604 3.379268 4.227457 11 C 2.239231 2.492348 2.685244 2.825252 3.499288 12 H 2.515246 3.131033 2.700858 2.869345 3.221161 13 H 2.549163 2.540905 2.747412 3.520847 4.220525 14 C 2.970666 2.981016 3.736710 3.148717 3.956417 15 H 3.582084 3.270342 4.375517 3.915218 4.833985 16 H 3.639068 3.831924 4.406550 3.448361 4.085917 6 7 8 9 10 6 C 0.000000 7 H 1.074519 0.000000 8 C 1.371235 2.108538 0.000000 9 H 2.138996 3.059474 1.069829 0.000000 10 H 2.120277 2.421131 1.074696 1.800741 0.000000 11 C 3.141372 3.929840 2.955691 2.903195 3.737251 12 H 3.391787 3.994497 3.576692 3.741653 4.346460 13 H 3.981035 4.871193 3.661699 3.307510 4.464530 14 C 2.821831 3.493321 2.189728 2.324710 2.664255 15 H 3.456830 4.177519 2.439176 2.250500 2.699124 16 H 2.891622 3.239227 2.443593 2.961704 2.622691 11 12 13 14 15 11 C 0.000000 12 H 1.071135 0.000000 13 H 1.076766 1.806343 0.000000 14 C 1.376776 2.118795 2.131452 0.000000 15 H 2.126042 3.046509 2.455050 1.072302 0.000000 16 H 2.126400 2.439957 3.037475 1.070439 1.811960 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 -0.498338 1.391058 -0.513033 2 1 0 -0.256003 1.019078 -1.491279 3 1 0 -0.454415 2.458963 -0.408035 4 6 0 -1.318336 0.650643 0.298216 5 1 0 -1.872300 1.140945 1.077317 6 6 0 -1.261363 -0.742669 0.296405 7 1 0 -1.762399 -1.272724 1.085452 8 6 0 -0.363489 -1.423513 -0.484978 9 1 0 -0.038857 -1.046904 -1.432243 10 1 0 -0.262040 -2.487795 -0.375507 11 6 0 1.504940 0.745191 0.251094 12 1 0 1.345512 1.234436 1.190537 13 1 0 2.049743 1.330417 -0.470102 14 6 0 1.556768 -0.629875 0.206153 15 1 0 2.053730 -1.120788 -0.607398 16 1 0 1.475946 -1.200638 1.108116 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4456166 3.6141831 2.3571937 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 227.4644630857 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= 5.74D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000025 0.000693 Ang= 0.08 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=4724180. 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) = -231.601719453 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0019 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 -0.000695156 -0.000342143 0.000306804 2 1 0.005275849 0.001361474 -0.003950329 3 1 -0.000603797 0.000050127 0.000281154 4 6 -0.001303630 -0.000055843 0.000297022 5 1 0.001622575 -0.000157092 -0.000769806 6 6 0.001010262 0.000324393 -0.000959483 7 1 -0.001327997 -0.000235509 0.000627795 8 6 -0.000481644 -0.000532411 0.000385392 9 1 -0.002851072 0.000362740 0.002974324 10 1 0.000743384 0.000155561 -0.000183134 11 6 -0.000745421 0.000054912 -0.000444878 12 1 -0.000043220 0.000096313 0.000142438 13 1 -0.003792562 -0.001343561 0.003518783 14 6 0.000357132 0.000060763 0.001095683 15 1 0.002467407 0.000166233 -0.002761300 16 1 0.000367890 0.000034045 -0.000560464 ------------------------------------------------------------------- Cartesian Forces: Max 0.005275849 RMS 0.001574516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005314962 RMS 0.000914475 Search for a saddle point. Step number 44 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.18974 0.00944 0.01346 0.02180 0.02711 Eigenvalues --- 0.03035 0.03427 0.03534 0.03945 0.04822 Eigenvalues --- 0.05186 0.06379 0.09046 0.10771 0.10951 Eigenvalues --- 0.11805 0.11945 0.12198 0.13183 0.13694 Eigenvalues --- 0.15538 0.15984 0.17564 0.18640 0.19529 Eigenvalues --- 0.21564 0.27257 0.36720 0.38857 0.39064 Eigenvalues --- 0.39368 0.39589 0.39823 0.39900 0.41684 Eigenvalues --- 0.42235 0.47123 0.53309 0.68530 0.69433 Eigenvalues --- 0.80086 0.97482 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 R4 1 -0.33512 -0.32780 -0.29937 -0.29168 -0.26941 R6 D24 R14 D12 D21 1 -0.26935 -0.26670 0.22835 -0.18496 0.15832 RFO step: Lambda0=7.843109722D-07 Lambda=-1.00951763D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01168075 RMS(Int)= 0.00008328 Iteration 2 RMS(Cart)= 0.00010235 RMS(Int)= 0.00001811 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03008 -0.00062 0.00000 0.00056 0.00056 2.03064 R2 2.02948 -0.00001 0.00000 0.00010 0.00010 2.02957 R3 2.59019 0.00018 0.00000 0.00038 0.00038 2.59057 R4 4.80161 -0.00531 0.00000 -0.01462 -0.01461 4.78700 R5 2.03027 -0.00001 0.00000 -0.00002 -0.00002 2.03025 R6 2.63518 -0.00003 0.00000 -0.00136 -0.00136 2.63382 R7 2.03055 -0.00001 0.00000 0.00008 0.00008 2.03063 R8 2.59126 -0.00071 0.00000 -0.00067 -0.00067 2.59059 R9 2.02168 -0.00024 0.00000 -0.00033 -0.00033 2.02136 R10 2.03088 -0.00004 0.00000 -0.00007 -0.00007 2.03081 R11 4.25283 0.00355 0.00000 0.01379 0.01379 4.26662 R12 2.02415 0.00009 0.00000 0.00000 0.00000 2.02415 R13 2.03479 -0.00053 0.00000 -0.00057 -0.00057 2.03422 R14 2.60173 -0.00033 0.00000 -0.00100 -0.00100 2.60073 R15 2.02636 0.00034 0.00000 -0.00037 -0.00037 2.02599 R16 2.02284 -0.00001 0.00000 -0.00025 -0.00025 2.02259 A1 2.00878 -0.00028 0.00000 0.00032 0.00033 2.00911 A2 2.07929 0.00079 0.00000 0.00055 0.00053 2.07983 A3 2.09872 -0.00038 0.00000 -0.00115 -0.00114 2.09759 A4 1.36567 0.00055 0.00000 0.00408 0.00412 1.36978 A5 2.08420 -0.00038 0.00000 -0.00032 -0.00031 2.08390 A6 2.11125 0.00072 0.00000 0.00088 0.00084 2.11208 A7 2.06916 -0.00043 0.00000 0.00012 0.00013 2.06929 A8 2.06335 0.00013 0.00000 -0.00003 -0.00002 2.06333 A9 2.12186 -0.00022 0.00000 -0.00022 -0.00026 2.12160 A10 2.07013 0.00016 0.00000 -0.00032 -0.00030 2.06983 A11 2.12758 -0.00094 0.00000 -0.00174 -0.00176 2.12582 A12 2.08918 0.00048 0.00000 0.00131 0.00132 2.09050 A13 1.99343 0.00051 0.00000 0.00157 0.00157 1.99500 A14 1.51684 0.00020 0.00000 -0.00748 -0.00747 1.50937 A15 1.99818 -0.00003 0.00000 -0.00140 -0.00142 1.99676 A16 2.08337 0.00004 0.00000 0.00210 0.00210 2.08546 A17 2.09661 -0.00017 0.00000 -0.00099 -0.00097 2.09565 A18 1.31134 0.00086 0.00000 0.00683 0.00682 1.31816 A19 2.09377 -0.00047 0.00000 0.00294 0.00295 2.09672 A20 2.09693 0.00027 0.00000 0.00022 0.00020 2.09714 A21 2.01548 0.00008 0.00000 -0.00047 -0.00049 2.01498 A22 1.40211 -0.00029 0.00000 -0.00398 -0.00403 1.39808 D1 1.44430 -0.00009 0.00000 0.00160 0.00163 1.44593 D2 -2.15321 0.00009 0.00000 0.00068 0.00071 -2.15250 D3 -2.72426 -0.00107 0.00000 0.00793 0.00793 -2.71632 D4 0.62620 -0.00052 0.00000 0.00419 0.00421 0.63041 D5 -0.06242 -0.00084 0.00000 0.00738 0.00738 -0.05504 D6 -2.99515 -0.00029 0.00000 0.00364 0.00366 -2.99149 D7 0.90013 -0.00053 0.00000 -0.01500 -0.01502 0.88512 D8 2.91801 0.00026 0.00000 -0.00028 -0.00030 2.91771 D9 0.03131 -0.00011 0.00000 0.00234 0.00234 0.03365 D10 -0.01649 0.00080 0.00000 -0.00394 -0.00394 -0.02042 D11 -2.90318 0.00043 0.00000 -0.00131 -0.00130 -2.90448 D12 -0.55456 -0.00031 0.00000 0.00440 0.00438 -0.55018 D13 3.01144 -0.00057 0.00000 0.00087 0.00085 3.01229 D14 2.84288 -0.00067 0.00000 0.00699 0.00699 2.84987 D15 0.12570 -0.00093 0.00000 0.00347 0.00346 0.12915 D16 2.12315 -0.00060 0.00000 0.00192 0.00188 2.12503 D17 -1.42145 -0.00033 0.00000 0.00526 0.00523 -1.41622 D18 -0.83553 0.00012 0.00000 -0.01843 -0.01842 -0.85395 D19 -2.01718 0.00014 0.00000 0.00778 0.00776 -2.00942 D20 1.60362 0.00046 0.00000 0.00782 0.00779 1.61140 D21 -2.75247 0.00009 0.00000 0.01433 0.01431 -2.73817 D22 -0.04081 -0.00022 0.00000 0.02132 0.02133 -0.01948 D23 -0.11321 -0.00027 0.00000 0.01328 0.01327 -0.09994 D24 2.59845 -0.00057 0.00000 0.02028 0.02029 2.61874 D25 -1.60362 0.00023 0.00000 0.01071 0.01074 -1.59288 D26 1.94869 0.00047 0.00000 0.00391 0.00392 1.95261 Item Value Threshold Converged? Maximum Force 0.005315 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.033222 0.001800 NO RMS Displacement 0.011686 0.001200 NO Predicted change in Energy=-5.024483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.298540 1.507776 -0.418821 2 1 0 -1.063816 1.136984 -1.075756 3 1 0 -0.183615 2.575576 -0.409797 4 6 0 0.056127 0.767100 0.678856 5 1 0 0.496584 1.258420 1.526707 6 6 0 0.083430 -0.625434 0.627247 7 1 0 0.562331 -1.154389 1.430703 8 6 0 -0.203590 -1.306381 -0.527415 9 1 0 -0.898229 -0.927691 -1.247299 10 1 0 -0.058928 -2.370428 -0.569506 11 6 0 1.285600 0.867513 -1.863271 12 1 0 2.046642 1.374785 -1.305758 13 1 0 0.875076 1.439295 -2.677712 14 6 0 1.289703 -0.507588 -1.919258 15 1 0 0.803209 -1.014733 -2.728911 16 1 0 2.058478 -1.063605 -1.423887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074568 0.000000 3 H 1.074004 1.813229 0.000000 4 C 1.370871 2.114178 2.124436 0.000000 5 H 2.116479 3.036842 2.438774 1.074360 0.000000 6 C 2.406397 2.706013 3.375387 1.393757 2.128058 7 H 3.353948 3.765246 4.225697 2.124531 2.415613 8 C 2.817852 2.647773 3.883790 2.412854 3.359742 9 H 2.641496 2.078396 3.672187 2.737367 3.797327 10 H 3.888520 3.683480 4.950152 3.378716 4.227439 11 C 2.237381 2.492499 2.681167 2.825615 3.502472 12 H 2.510821 3.128002 2.686762 2.875782 3.230956 13 H 2.546498 2.533171 2.748709 3.519811 4.225294 14 C 2.972461 2.992518 3.735644 3.145908 3.952531 15 H 3.593525 3.293720 4.386619 3.917389 4.834411 16 H 3.630109 3.835688 4.393062 3.432552 4.066610 6 7 8 9 10 6 C 0.000000 7 H 1.074561 0.000000 8 C 1.370880 2.108071 0.000000 9 H 2.137506 3.058810 1.069655 0.000000 10 H 2.120728 2.421890 1.074660 1.801477 0.000000 11 C 3.142735 3.932108 2.954321 2.893317 3.737091 12 H 3.404641 4.011000 3.585807 3.738592 4.359141 13 H 3.976501 4.868683 3.650484 3.285317 4.453188 14 C 2.820225 3.488504 2.192082 2.327028 2.666610 15 H 3.454480 4.168923 2.438296 2.257796 2.691509 16 H 2.880964 3.224186 2.445312 2.965092 2.630810 11 12 13 14 15 11 C 0.000000 12 H 1.071135 0.000000 13 H 1.076465 1.805265 0.000000 14 C 1.376246 2.119591 2.130145 0.000000 15 H 2.127177 3.046520 2.455613 1.072105 0.000000 16 H 2.125938 2.441278 3.039247 1.070309 1.811402 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 -0.494935 1.393849 -0.509204 2 1 0 -0.258480 1.027394 -1.491291 3 1 0 -0.446078 2.460841 -0.396833 4 6 0 -1.315407 0.652349 0.300913 5 1 0 -1.868855 1.141855 1.080868 6 6 0 -1.263216 -0.740415 0.294169 7 1 0 -1.764192 -1.271489 1.082626 8 6 0 -0.367585 -1.421054 -0.489341 9 1 0 -0.039650 -1.038626 -1.432935 10 1 0 -0.269159 -2.486135 -0.385386 11 6 0 1.508244 0.740533 0.243341 12 1 0 1.359068 1.243348 1.177286 13 1 0 2.050228 1.313944 -0.488936 14 6 0 1.553885 -0.634645 0.214033 15 1 0 2.052333 -1.139601 -0.589696 16 1 0 1.458866 -1.195236 1.120825 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459886 3.6156972 2.3578773 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 227.4963201495 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= 5.73D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000125 -0.000099 0.001488 Ang= -0.17 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=4724141. 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) = -231.601799687 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0019 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 -0.000802624 -0.000429123 0.000635431 2 1 0.005543989 0.001301434 -0.003940862 3 1 -0.000804175 0.000048687 0.000288160 4 6 -0.001726152 0.000834352 0.000407920 5 1 0.001881646 -0.000161478 -0.000875030 6 6 0.001284028 -0.000395980 -0.000934862 7 1 -0.001490238 -0.000233840 0.000715667 8 6 -0.000542414 -0.000495434 0.000365972 9 1 -0.002916599 0.000172181 0.002762533 10 1 0.000745075 0.000170290 -0.000171291 11 6 -0.000518009 0.000382436 -0.000840534 12 1 -0.000149171 -0.000098378 0.000407434 13 1 -0.003563727 -0.001262223 0.003138437 14 6 0.000185468 -0.000181711 0.001599893 15 1 0.002172021 0.000269651 -0.002742880 16 1 0.000700881 0.000079137 -0.000815988 ------------------------------------------------------------------- Cartesian Forces: Max 0.005543989 RMS 0.001598092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004973890 RMS 0.000920810 Search for a saddle point. Step number 45 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.19076 0.01047 0.01188 0.02004 0.02757 Eigenvalues --- 0.03035 0.03402 0.03524 0.03936 0.04834 Eigenvalues --- 0.05147 0.06399 0.09035 0.10785 0.10959 Eigenvalues --- 0.11770 0.11964 0.12198 0.13211 0.13620 Eigenvalues --- 0.15514 0.15966 0.17580 0.18690 0.19544 Eigenvalues --- 0.21490 0.27245 0.36691 0.38856 0.39065 Eigenvalues --- 0.39368 0.39589 0.39824 0.39895 0.41638 Eigenvalues --- 0.42200 0.47104 0.53279 0.68452 0.69315 Eigenvalues --- 0.80040 0.90996 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34087 -0.32362 -0.30016 -0.29018 -0.28261 R6 R4 R14 D12 D21 1 -0.26855 -0.24782 0.22832 -0.18464 0.15691 RFO step: Lambda0=8.662122099D-07 Lambda=-1.94546467D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02057022 RMS(Int)= 0.00025147 Iteration 2 RMS(Cart)= 0.00030335 RMS(Int)= 0.00005757 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03064 -0.00083 0.00000 -0.00087 -0.00087 2.02977 R2 2.02957 -0.00004 0.00000 0.00017 0.00017 2.02974 R3 2.59057 0.00003 0.00000 0.00036 0.00035 2.59092 R4 4.78700 -0.00497 0.00000 -0.05700 -0.05701 4.72999 R5 2.03025 0.00001 0.00000 -0.00011 -0.00011 2.03014 R6 2.63382 0.00078 0.00000 0.00113 0.00112 2.63494 R7 2.03063 -0.00001 0.00000 0.00001 0.00001 2.03064 R8 2.59059 -0.00047 0.00000 0.00003 0.00003 2.59062 R9 2.02136 -0.00011 0.00000 0.00011 0.00012 2.02147 R10 2.03081 -0.00006 0.00000 -0.00015 -0.00015 2.03066 R11 4.26662 0.00353 0.00000 0.00119 0.00120 4.26782 R12 2.02415 0.00006 0.00000 -0.00008 -0.00008 2.02407 R13 2.03422 -0.00043 0.00000 -0.00045 -0.00044 2.03379 R14 2.60073 -0.00020 0.00000 0.00039 0.00040 2.60113 R15 2.02599 0.00043 0.00000 -0.00011 -0.00011 2.02588 R16 2.02259 0.00008 0.00000 0.00010 0.00010 2.02269 A1 2.00911 -0.00036 0.00000 -0.00325 -0.00325 2.00586 A2 2.07983 0.00082 0.00000 0.00278 0.00272 2.08255 A3 2.09759 -0.00034 0.00000 -0.00087 -0.00082 2.09677 A4 1.36978 0.00125 0.00000 0.01550 0.01561 1.38539 A5 2.08390 -0.00040 0.00000 0.00061 0.00067 2.08456 A6 2.11208 0.00070 0.00000 -0.00113 -0.00124 2.11084 A7 2.06929 -0.00040 0.00000 0.00099 0.00103 2.07032 A8 2.06333 0.00008 0.00000 -0.00042 -0.00037 2.06296 A9 2.12160 -0.00015 0.00000 -0.00048 -0.00059 2.12101 A10 2.06983 0.00018 0.00000 -0.00006 -0.00001 2.06981 A11 2.12582 -0.00089 0.00000 0.00032 0.00029 2.12611 A12 2.09050 0.00044 0.00000 0.00110 0.00113 2.09163 A13 1.99500 0.00047 0.00000 0.00029 0.00028 1.99528 A14 1.50937 0.00064 0.00000 -0.00881 -0.00876 1.50061 A15 1.99676 0.00015 0.00000 0.00189 0.00184 1.99861 A16 2.08546 -0.00013 0.00000 -0.00012 -0.00012 2.08534 A17 2.09565 -0.00015 0.00000 -0.00261 -0.00254 2.09311 A18 1.31816 0.00097 0.00000 0.01372 0.01365 1.33182 A19 2.09672 -0.00052 0.00000 0.00592 0.00595 2.10267 A20 2.09714 0.00017 0.00000 -0.00234 -0.00237 2.09476 A21 2.01498 0.00014 0.00000 0.00083 0.00078 2.01577 A22 1.39808 0.00010 0.00000 -0.00150 -0.00163 1.39646 D1 1.44593 -0.00014 0.00000 -0.00179 -0.00167 1.44425 D2 -2.15250 0.00004 0.00000 -0.00504 -0.00492 -2.15741 D3 -2.71632 -0.00127 0.00000 0.01351 0.01355 -2.70277 D4 0.63041 -0.00061 0.00000 0.01076 0.01084 0.64125 D5 -0.05504 -0.00107 0.00000 0.00954 0.00956 -0.04547 D6 -2.99149 -0.00041 0.00000 0.00678 0.00685 -2.98464 D7 0.88512 -0.00042 0.00000 -0.02844 -0.02847 0.85664 D8 2.91771 0.00024 0.00000 -0.00735 -0.00738 2.91033 D9 0.03365 -0.00024 0.00000 -0.00307 -0.00305 0.03060 D10 -0.02042 0.00089 0.00000 -0.01003 -0.01002 -0.03045 D11 -2.90448 0.00041 0.00000 -0.00576 -0.00570 -2.91018 D12 -0.55018 -0.00037 0.00000 0.00845 0.00840 -0.54178 D13 3.01229 -0.00054 0.00000 0.00363 0.00356 3.01585 D14 2.84987 -0.00084 0.00000 0.01279 0.01280 2.86267 D15 0.12915 -0.00100 0.00000 0.00797 0.00796 0.13711 D16 2.12503 -0.00054 0.00000 0.00429 0.00417 2.12920 D17 -1.41622 -0.00037 0.00000 0.00905 0.00896 -1.40727 D18 -0.85395 0.00028 0.00000 -0.03033 -0.03030 -0.88425 D19 -2.00942 0.00002 0.00000 0.00856 0.00849 -2.00093 D20 1.61140 0.00032 0.00000 0.01031 0.01018 1.62158 D21 -2.73817 -0.00007 0.00000 0.02335 0.02328 -2.71489 D22 -0.01948 -0.00059 0.00000 0.03545 0.03544 0.01596 D23 -0.09994 -0.00031 0.00000 0.02201 0.02199 -0.07796 D24 2.61874 -0.00083 0.00000 0.03411 0.03415 2.65289 D25 -1.59288 0.00008 0.00000 0.02020 0.02031 -1.57257 D26 1.95261 0.00056 0.00000 0.00946 0.00948 1.96208 Item Value Threshold Converged? Maximum Force 0.004974 0.000450 NO RMS Force 0.000921 0.000300 NO Maximum Displacement 0.068792 0.001800 NO RMS Displacement 0.020559 0.001200 NO Predicted change in Energy=-9.774937D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286994 1.508012 -0.414865 2 1 0 -1.056755 1.150080 -1.072941 3 1 0 -0.160816 2.574611 -0.403696 4 6 0 0.058114 0.762509 0.682825 5 1 0 0.493914 1.249079 1.535734 6 6 0 0.078592 -0.630525 0.625783 7 1 0 0.556522 -1.164536 1.426479 8 6 0 -0.209117 -1.304797 -0.532637 9 1 0 -0.894300 -0.915909 -1.256230 10 1 0 -0.073353 -2.369743 -0.579282 11 6 0 1.273914 0.868654 -1.870931 12 1 0 2.037405 1.394273 -1.334233 13 1 0 0.838673 1.422104 -2.684894 14 6 0 1.299468 -0.506956 -1.911975 15 1 0 0.825544 -1.035818 -2.715088 16 1 0 2.069652 -1.043837 -1.397926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074110 0.000000 3 H 1.074094 1.811045 0.000000 4 C 1.371057 2.115622 2.124187 0.000000 5 H 2.117003 3.036373 2.438667 1.074303 0.000000 6 C 2.406230 2.710209 3.374914 1.394352 2.129182 7 H 3.353294 3.769245 4.224374 2.124837 2.416897 8 C 2.816351 2.652704 3.881851 2.412989 3.360758 9 H 2.636686 2.080456 3.667226 2.735711 3.795969 10 H 3.887115 3.687809 4.948244 3.379527 4.229770 11 C 2.228304 2.479517 2.668617 2.830389 3.515465 12 H 2.502200 3.114761 2.662945 2.895728 3.261926 13 H 2.535258 2.503005 2.744287 3.519355 4.238219 14 C 2.969561 3.000255 3.728725 3.144119 3.952123 15 H 3.605529 3.319315 4.398936 3.920298 4.837378 16 H 3.610003 3.833185 4.365392 3.411553 4.043114 6 7 8 9 10 6 C 0.000000 7 H 1.074569 0.000000 8 C 1.370896 2.108083 0.000000 9 H 2.137742 3.060005 1.069718 0.000000 10 H 2.121355 2.423292 1.074578 1.801623 0.000000 11 C 3.148001 3.939724 2.951999 2.874661 3.737740 12 H 3.431970 4.045003 3.601999 3.733353 4.380989 13 H 3.968827 4.865563 3.628507 3.242003 4.432099 14 C 2.818869 3.482765 2.194300 2.325911 2.670334 15 H 3.447262 4.152291 2.430219 2.258431 2.673769 16 H 2.868892 3.206461 2.451451 2.970094 2.649656 11 12 13 14 15 11 C 0.000000 12 H 1.071092 0.000000 13 H 1.076233 1.806106 0.000000 14 C 1.376459 2.119672 2.128616 0.000000 15 H 2.130880 3.046426 2.458143 1.072049 0.000000 16 H 2.124748 2.439155 3.041786 1.070361 1.811846 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 -0.477088 1.399226 -0.500194 2 1 0 -0.244222 1.041464 -1.485837 3 1 0 -0.413421 2.464502 -0.378489 4 6 0 -1.311185 0.663442 0.301492 5 1 0 -1.866902 1.155672 1.078033 6 6 0 -1.272643 -0.730317 0.288529 7 1 0 -1.778553 -1.259608 1.075043 8 6 0 -0.380421 -1.415460 -0.494974 9 1 0 -0.039293 -1.028173 -1.431957 10 1 0 -0.293895 -2.482255 -0.399159 11 6 0 1.517611 0.726042 0.230106 12 1 0 1.392729 1.250071 1.155869 13 1 0 2.054969 1.274164 -0.524272 14 6 0 1.544457 -0.650155 0.228977 15 1 0 2.037867 -1.183672 -0.559183 16 1 0 1.426334 -1.188834 1.146334 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4510794 3.6177649 2.3577446 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 227.5412359150 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= 5.73D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000179 0.000639 0.005260 Ang= 0.61 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=4724156. 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) = -231.601926594 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0019 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 -0.000956572 0.000409367 0.000448812 2 1 0.005211495 0.000730019 -0.003879743 3 1 -0.001005013 0.000117201 0.000544388 4 6 -0.001718204 -0.000120786 0.000377535 5 1 0.002300487 -0.000223341 -0.001051282 6 6 0.001432997 0.000398531 -0.001095171 7 1 -0.001931239 -0.000326227 0.000919132 8 6 -0.000256682 -0.000293454 0.000068113 9 1 -0.003214726 0.000010086 0.003078673 10 1 0.000912555 0.000138028 -0.000158986 11 6 -0.000617823 0.000128788 -0.001128820 12 1 -0.000345983 -0.000019876 0.000638215 13 1 -0.002717106 -0.001058897 0.002682287 14 6 -0.000259398 -0.000508792 0.002705096 15 1 0.002137061 0.000620739 -0.002757499 16 1 0.001028151 -0.000001387 -0.001390751 ------------------------------------------------------------------- Cartesian Forces: Max 0.005211495 RMS 0.001613321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004590193 RMS 0.000938172 Search for a saddle point. Step number 46 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.19252 0.00989 0.01195 0.02116 0.02732 Eigenvalues --- 0.03035 0.03375 0.03533 0.03954 0.04841 Eigenvalues --- 0.05124 0.06408 0.09012 0.10785 0.10958 Eigenvalues --- 0.11743 0.11962 0.12240 0.13237 0.13578 Eigenvalues --- 0.15488 0.15920 0.17594 0.18728 0.19580 Eigenvalues --- 0.21434 0.27260 0.36658 0.38856 0.39065 Eigenvalues --- 0.39368 0.39590 0.39824 0.39892 0.41554 Eigenvalues --- 0.42190 0.47088 0.53289 0.68247 0.69206 Eigenvalues --- 0.79984 0.85645 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34199 -0.32057 -0.30869 -0.29059 -0.27866 R6 R4 R14 D12 D21 1 -0.26881 -0.24317 0.22786 -0.18485 0.16071 RFO step: Lambda0=5.725158482D-08 Lambda=-1.38485693D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00780683 RMS(Int)= 0.00004050 Iteration 2 RMS(Cart)= 0.00004115 RMS(Int)= 0.00000623 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02977 -0.00068 0.00000 -0.00011 -0.00010 2.02967 R2 2.02974 0.00000 0.00000 0.00007 0.00007 2.02981 R3 2.59092 0.00025 0.00000 0.00065 0.00065 2.59157 R4 4.72999 -0.00459 0.00000 -0.05554 -0.05555 4.67445 R5 2.03014 0.00000 0.00000 -0.00005 -0.00005 2.03009 R6 2.63494 0.00010 0.00000 -0.00157 -0.00157 2.63337 R7 2.03064 -0.00001 0.00000 0.00007 0.00007 2.03071 R8 2.59062 -0.00059 0.00000 -0.00073 -0.00073 2.58989 R9 2.02147 -0.00026 0.00000 -0.00056 -0.00056 2.02092 R10 2.03066 -0.00001 0.00000 -0.00003 -0.00003 2.03063 R11 4.26782 0.00345 0.00000 -0.02261 -0.02261 4.24521 R12 2.02407 0.00006 0.00000 0.00010 0.00010 2.02417 R13 2.03379 -0.00023 0.00000 0.00012 0.00012 2.03390 R14 2.60113 -0.00018 0.00000 -0.00083 -0.00082 2.60031 R15 2.02588 0.00032 0.00000 -0.00066 -0.00065 2.02523 R16 2.02269 0.00007 0.00000 -0.00010 -0.00010 2.02259 A1 2.00586 -0.00022 0.00000 0.00052 0.00052 2.00638 A2 2.08255 0.00077 0.00000 0.00043 0.00043 2.08298 A3 2.09677 -0.00037 0.00000 -0.00011 -0.00011 2.09666 A4 1.38539 0.00080 0.00000 0.00824 0.00824 1.39363 A5 2.08456 -0.00047 0.00000 -0.00058 -0.00058 2.08399 A6 2.11084 0.00088 0.00000 0.00042 0.00041 2.11125 A7 2.07032 -0.00052 0.00000 0.00009 0.00010 2.07042 A8 2.06296 0.00012 0.00000 0.00009 0.00009 2.06305 A9 2.12101 -0.00017 0.00000 0.00107 0.00106 2.12207 A10 2.06981 0.00018 0.00000 -0.00055 -0.00055 2.06926 A11 2.12611 -0.00119 0.00000 0.00016 0.00015 2.12626 A12 2.09163 0.00052 0.00000 0.00097 0.00097 2.09260 A13 1.99528 0.00065 0.00000 0.00139 0.00138 1.99666 A14 1.50061 0.00027 0.00000 0.00514 0.00514 1.50575 A15 1.99861 0.00006 0.00000 -0.00079 -0.00079 1.99782 A16 2.08534 0.00004 0.00000 0.00170 0.00171 2.08705 A17 2.09311 -0.00024 0.00000 -0.00121 -0.00122 2.09189 A18 1.33182 0.00076 0.00000 0.01096 0.01095 1.34277 A19 2.10267 -0.00088 0.00000 0.00125 0.00123 2.10389 A20 2.09476 0.00041 0.00000 0.00123 0.00121 2.09597 A21 2.01577 0.00012 0.00000 0.00167 0.00165 2.01741 A22 1.39646 -0.00011 0.00000 0.00600 0.00601 1.40247 D1 1.44425 0.00021 0.00000 -0.00527 -0.00526 1.43899 D2 -2.15741 0.00050 0.00000 -0.00345 -0.00345 -2.16086 D3 -2.70277 -0.00159 0.00000 -0.00166 -0.00166 -2.70443 D4 0.64125 -0.00087 0.00000 -0.00129 -0.00128 0.63996 D5 -0.04547 -0.00123 0.00000 0.00042 0.00042 -0.04505 D6 -2.98464 -0.00051 0.00000 0.00079 0.00080 -2.98384 D7 0.85664 -0.00017 0.00000 -0.00558 -0.00556 0.85108 D8 2.91033 0.00040 0.00000 0.00065 0.00065 2.91098 D9 0.03060 -0.00021 0.00000 -0.00187 -0.00187 0.02873 D10 -0.03045 0.00112 0.00000 0.00109 0.00110 -0.02935 D11 -2.91018 0.00051 0.00000 -0.00142 -0.00142 -2.91160 D12 -0.54178 -0.00052 0.00000 0.00505 0.00505 -0.53672 D13 3.01585 -0.00061 0.00000 -0.00240 -0.00240 3.01346 D14 2.86267 -0.00113 0.00000 0.00243 0.00243 2.86510 D15 0.13711 -0.00121 0.00000 -0.00502 -0.00502 0.13209 D16 2.12920 -0.00054 0.00000 -0.00337 -0.00338 2.12582 D17 -1.40727 -0.00046 0.00000 0.00363 0.00362 -1.40364 D18 -0.88425 0.00079 0.00000 -0.00612 -0.00613 -0.89038 D19 -2.00093 -0.00008 0.00000 -0.00342 -0.00342 -2.00435 D20 1.62158 0.00020 0.00000 -0.00328 -0.00328 1.61830 D21 -2.71489 -0.00018 0.00000 0.00699 0.00700 -2.70790 D22 0.01596 -0.00114 0.00000 0.01899 0.01899 0.03494 D23 -0.07796 -0.00047 0.00000 0.00612 0.00611 -0.07184 D24 2.65289 -0.00143 0.00000 0.01811 0.01811 2.67100 D25 -1.57257 -0.00027 0.00000 0.00807 0.00807 -1.56450 D26 1.96208 0.00056 0.00000 -0.00331 -0.00332 1.95877 Item Value Threshold Converged? Maximum Force 0.004590 0.000450 NO RMS Force 0.000938 0.000300 NO Maximum Displacement 0.034102 0.001800 NO RMS Displacement 0.007811 0.001200 NO Predicted change in Energy=-6.956899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.280282 1.507265 -0.416495 2 1 0 -1.047019 1.151161 -1.078989 3 1 0 -0.151013 2.573521 -0.404471 4 6 0 0.058386 0.760342 0.682663 5 1 0 0.491798 1.246054 1.537246 6 6 0 0.076121 -0.631900 0.625708 7 1 0 0.548827 -1.167066 1.428778 8 6 0 -0.209740 -1.306655 -0.532431 9 1 0 -0.888674 -0.915378 -1.260179 10 1 0 -0.073994 -2.371579 -0.579313 11 6 0 1.270175 0.870446 -1.869759 12 1 0 2.038423 1.401528 -1.345257 13 1 0 0.820627 1.420330 -2.678427 14 6 0 1.301501 -0.504618 -1.910471 15 1 0 0.824052 -1.036883 -2.708773 16 1 0 2.071278 -1.039369 -1.393708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074055 0.000000 3 H 1.074131 1.811328 0.000000 4 C 1.371400 2.116147 2.124459 0.000000 5 H 2.116941 3.036717 2.438368 1.074279 0.000000 6 C 2.406083 2.710488 3.374549 1.393519 2.128474 7 H 3.353281 3.769588 4.224047 2.124175 2.416230 8 C 2.817190 2.653417 3.882729 2.412638 3.360363 9 H 2.636501 2.080502 3.667260 2.734885 3.795139 10 H 3.887736 3.688651 4.948789 3.379206 4.229328 11 C 2.218431 2.464449 2.658441 2.827617 3.514916 12 H 2.500035 3.107014 2.655612 2.905878 3.274912 13 H 2.517121 2.473612 2.728517 3.509063 4.232068 14 C 2.963389 2.991407 3.721931 3.141624 3.950598 15 H 3.598163 3.308268 4.392672 3.913834 4.832274 16 H 3.601406 3.823774 4.355473 3.406173 4.038367 6 7 8 9 10 6 C 0.000000 7 H 1.074604 0.000000 8 C 1.370510 2.107427 0.000000 9 H 2.137232 3.059452 1.069423 0.000000 10 H 2.121578 2.423053 1.074564 1.802166 0.000000 11 C 3.148042 3.943620 2.952687 2.867295 3.739353 12 H 3.445311 4.063477 3.612365 3.734057 4.391504 13 H 3.960208 4.861854 3.619862 3.223145 4.425517 14 C 2.819568 3.486536 2.196840 2.321307 2.673856 15 H 3.441246 4.148737 2.424452 2.246467 2.668801 16 H 2.867878 3.209453 2.452811 2.965555 2.653340 11 12 13 14 15 11 C 0.000000 12 H 1.071146 0.000000 13 H 1.076295 1.805746 0.000000 14 C 1.376023 2.120357 2.127539 0.000000 15 H 2.130932 3.046263 2.457403 1.071703 0.000000 16 H 2.125037 2.441599 3.043805 1.070308 1.812449 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 -0.451845 1.404683 -0.497401 2 1 0 -0.217972 1.043989 -1.481676 3 1 0 -0.372214 2.468709 -0.373844 4 6 0 -1.301486 0.680821 0.299387 5 1 0 -1.853277 1.181276 1.073432 6 6 0 -1.284447 -0.712527 0.285816 7 1 0 -1.803178 -1.234430 1.068957 8 6 0 -0.401005 -1.412046 -0.494249 9 1 0 -0.046879 -1.028763 -1.427713 10 1 0 -0.329843 -2.479844 -0.397132 11 6 0 1.525101 0.706347 0.227477 12 1 0 1.420213 1.238388 1.151211 13 1 0 2.059723 1.242450 -0.537496 14 6 0 1.534307 -0.669633 0.233413 15 1 0 2.014629 -1.214479 -0.554610 16 1 0 1.405043 -1.203164 1.152214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4544253 3.6250674 2.3594046 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 227.6505424469 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= 5.69D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000472 0.000527 0.007138 Ang= 0.82 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=4724156. 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) = -231.602032915 A.U. after 11 cycles NFock= 11 Conv=0.58D-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 -0.000803101 0.000130597 0.000375770 2 1 0.004798147 0.000856881 -0.003443646 3 1 -0.001140911 0.000101128 0.000573070 4 6 -0.001751064 0.000523090 0.000491231 5 1 0.002284860 -0.000229944 -0.001011362 6 6 0.001393588 -0.000137708 -0.000695534 7 1 -0.001879079 -0.000277167 0.000903988 8 6 0.000078955 -0.000031473 -0.000336306 9 1 -0.003701606 -0.000128296 0.003186726 10 1 0.000802245 0.000163344 -0.000136055 11 6 -0.000765072 0.000774137 -0.001650073 12 1 -0.000471388 -0.000129645 0.000954680 13 1 -0.001985642 -0.001164343 0.002279321 14 6 -0.000559676 -0.001086565 0.003334375 15 1 0.002337894 0.000559278 -0.003048033 16 1 0.001361852 0.000076686 -0.001778154 ------------------------------------------------------------------- Cartesian Forces: Max 0.004798147 RMS 0.001631356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003944962 RMS 0.000928468 Search for a saddle point. Step number 47 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.19355 0.00995 0.01129 0.02101 0.02760 Eigenvalues --- 0.03028 0.03403 0.03537 0.03948 0.04850 Eigenvalues --- 0.05115 0.06425 0.08995 0.10793 0.10951 Eigenvalues --- 0.11739 0.11972 0.12255 0.13246 0.13558 Eigenvalues --- 0.15479 0.15891 0.17622 0.18752 0.19585 Eigenvalues --- 0.21376 0.27287 0.36625 0.38856 0.39066 Eigenvalues --- 0.39368 0.39590 0.39824 0.39888 0.41463 Eigenvalues --- 0.42184 0.47056 0.53279 0.67895 0.69131 Eigenvalues --- 0.79754 0.81726 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34005 -0.31602 -0.31134 -0.29134 -0.27401 R6 R4 R14 D12 D21 1 -0.26843 -0.24966 0.22765 -0.18320 0.16594 RFO step: Lambda0=1.325088939D-07 Lambda=-1.85225644D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00955536 RMS(Int)= 0.00006405 Iteration 2 RMS(Cart)= 0.00007124 RMS(Int)= 0.00001442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02967 -0.00073 0.00000 -0.00106 -0.00104 2.02863 R2 2.02981 -0.00003 0.00000 0.00010 0.00010 2.02992 R3 2.59157 0.00021 0.00000 -0.00028 -0.00028 2.59129 R4 4.67445 -0.00394 0.00000 -0.08141 -0.08141 4.59304 R5 2.03009 0.00001 0.00000 -0.00010 -0.00010 2.02999 R6 2.63337 0.00057 0.00000 0.00132 0.00131 2.63468 R7 2.03071 -0.00001 0.00000 -0.00001 -0.00001 2.03070 R8 2.58989 -0.00020 0.00000 -0.00069 -0.00070 2.58919 R9 2.02092 -0.00015 0.00000 -0.00029 -0.00030 2.02062 R10 2.03063 -0.00005 0.00000 -0.00008 -0.00008 2.03056 R11 4.24521 0.00377 0.00000 -0.03060 -0.03061 4.21460 R12 2.02417 0.00007 0.00000 0.00022 0.00022 2.02440 R13 2.03390 -0.00046 0.00000 -0.00118 -0.00118 2.03272 R14 2.60031 0.00024 0.00000 0.00004 0.00005 2.60036 R15 2.02523 0.00037 0.00000 -0.00028 -0.00026 2.02496 R16 2.02259 0.00008 0.00000 0.00001 0.00001 2.02260 A1 2.00638 -0.00034 0.00000 -0.00168 -0.00170 2.00468 A2 2.08298 0.00090 0.00000 0.00288 0.00291 2.08589 A3 2.09666 -0.00041 0.00000 0.00013 0.00011 2.09677 A4 1.39363 0.00097 0.00000 0.01435 0.01437 1.40800 A5 2.08399 -0.00039 0.00000 0.00064 0.00064 2.08462 A6 2.11125 0.00072 0.00000 -0.00082 -0.00081 2.11045 A7 2.07042 -0.00045 0.00000 -0.00014 -0.00014 2.07027 A8 2.06305 0.00010 0.00000 -0.00040 -0.00040 2.06264 A9 2.12207 -0.00022 0.00000 0.00121 0.00120 2.12326 A10 2.06926 0.00026 0.00000 0.00029 0.00029 2.06955 A11 2.12626 -0.00101 0.00000 0.00324 0.00324 2.12950 A12 2.09260 0.00041 0.00000 -0.00047 -0.00048 2.09212 A13 1.99666 0.00052 0.00000 -0.00091 -0.00092 1.99574 A14 1.50575 0.00026 0.00000 0.00966 0.00964 1.51539 A15 1.99782 0.00021 0.00000 0.00204 0.00205 1.99987 A16 2.08705 -0.00011 0.00000 0.00041 0.00041 2.08746 A17 2.09189 -0.00023 0.00000 0.00008 0.00004 2.09193 A18 1.34277 0.00067 0.00000 0.01540 0.01539 1.35816 A19 2.10389 -0.00088 0.00000 0.00053 0.00051 2.10440 A20 2.09597 0.00034 0.00000 0.00067 0.00066 2.09663 A21 2.01741 0.00010 0.00000 0.00210 0.00209 2.01951 A22 1.40247 -0.00016 0.00000 0.01010 0.01013 1.41259 D1 1.43899 0.00030 0.00000 -0.00786 -0.00786 1.43113 D2 -2.16086 0.00050 0.00000 -0.00495 -0.00496 -2.16583 D3 -2.70443 -0.00155 0.00000 -0.00597 -0.00596 -2.71039 D4 0.63996 -0.00080 0.00000 -0.00417 -0.00416 0.63581 D5 -0.04505 -0.00130 0.00000 -0.00333 -0.00333 -0.04838 D6 -2.98384 -0.00055 0.00000 -0.00153 -0.00152 -2.98537 D7 0.85108 -0.00012 0.00000 0.00120 0.00127 0.85235 D8 2.91098 0.00033 0.00000 -0.00428 -0.00428 2.90670 D9 0.02873 -0.00027 0.00000 -0.00916 -0.00916 0.01957 D10 -0.02935 0.00107 0.00000 -0.00258 -0.00258 -0.03193 D11 -2.91160 0.00047 0.00000 -0.00747 -0.00746 -2.91906 D12 -0.53672 -0.00065 0.00000 0.00567 0.00567 -0.53106 D13 3.01346 -0.00053 0.00000 0.00054 0.00053 3.01399 D14 2.86510 -0.00123 0.00000 0.00086 0.00087 2.86597 D15 0.13209 -0.00111 0.00000 -0.00427 -0.00427 0.12783 D16 2.12582 -0.00031 0.00000 -0.00426 -0.00428 2.12154 D17 -1.40364 -0.00042 0.00000 0.00063 0.00062 -1.40302 D18 -0.89038 0.00097 0.00000 0.00247 0.00245 -0.88793 D19 -2.00435 0.00001 0.00000 -0.00523 -0.00522 -2.00957 D20 1.61830 0.00031 0.00000 -0.01067 -0.01066 1.60764 D21 -2.70790 -0.00027 0.00000 0.00073 0.00074 -2.70716 D22 0.03494 -0.00151 0.00000 0.01076 0.01076 0.04571 D23 -0.07184 -0.00049 0.00000 0.00688 0.00689 -0.06495 D24 2.67100 -0.00173 0.00000 0.01691 0.01691 2.68791 D25 -1.56450 -0.00032 0.00000 0.00506 0.00507 -1.55944 D26 1.95877 0.00080 0.00000 -0.00424 -0.00424 1.95453 Item Value Threshold Converged? Maximum Force 0.003945 0.000450 NO RMS Force 0.000928 0.000300 NO Maximum Displacement 0.034572 0.001800 NO RMS Displacement 0.009556 0.001200 NO Predicted change in Energy=-9.339682D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272443 1.506232 -0.418670 2 1 0 -1.028725 1.149997 -1.092126 3 1 0 -0.145487 2.572810 -0.405590 4 6 0 0.055722 0.760291 0.684152 5 1 0 0.481714 1.245965 1.542411 6 6 0 0.074820 -0.632624 0.627081 7 1 0 0.543390 -1.167179 1.432972 8 6 0 -0.209085 -1.308803 -0.530270 9 1 0 -0.883320 -0.919631 -1.263264 10 1 0 -0.072290 -2.373635 -0.575235 11 6 0 1.269465 0.872370 -1.868220 12 1 0 2.044410 1.403502 -1.353473 13 1 0 0.803223 1.423135 -2.665929 14 6 0 1.301602 -0.502591 -1.912518 15 1 0 0.814241 -1.033913 -2.705253 16 1 0 2.073225 -1.038725 -1.399945 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073503 0.000000 3 H 1.074186 1.809927 0.000000 4 C 1.371253 2.117323 2.124440 0.000000 5 H 2.117151 3.038325 2.438976 1.074224 0.000000 6 C 2.406012 2.711314 3.374870 1.394215 2.128964 7 H 3.352803 3.770540 4.224024 2.124546 2.416412 8 C 2.817958 2.652016 3.884135 2.413730 3.361554 9 H 2.640326 2.081776 3.671123 2.737949 3.798017 10 H 3.888180 3.687537 4.949894 3.379931 4.229994 11 C 2.209175 2.441531 2.651956 2.828486 3.520302 12 H 2.500443 3.094629 2.657332 2.918992 3.294386 13 H 2.492817 2.430534 2.707570 3.495877 4.224320 14 C 2.957122 2.972291 3.717929 3.144803 3.958055 15 H 3.586318 3.281488 4.383831 3.909295 4.832294 16 H 3.597481 3.808852 4.353690 3.413245 4.050948 6 7 8 9 10 6 C 0.000000 7 H 1.074601 0.000000 8 C 1.370139 2.107273 0.000000 9 H 2.138646 3.060469 1.069265 0.000000 10 H 2.120925 2.422292 1.074524 1.801466 0.000000 11 C 3.149398 3.947761 2.955289 2.865610 3.742815 12 H 3.456543 4.077468 3.621119 3.738541 4.399186 13 H 3.949763 4.855742 3.612380 3.209432 4.421876 14 C 2.823379 3.494119 2.200628 2.317183 2.678938 15 H 3.436892 4.149221 2.419362 2.230271 2.667915 16 H 2.875305 3.222160 2.457278 2.962098 2.658076 11 12 13 14 15 11 C 0.000000 12 H 1.071264 0.000000 13 H 1.075669 1.806508 0.000000 14 C 1.376050 2.120729 2.127071 0.000000 15 H 2.131142 3.046575 2.457387 1.071565 0.000000 16 H 2.125464 2.442840 3.045715 1.070315 1.813531 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 -0.429313 1.407856 -0.494525 2 1 0 -0.183982 1.042239 -1.473578 3 1 0 -0.339369 2.471468 -0.374035 4 6 0 -1.296298 0.696495 0.294548 5 1 0 -1.849775 1.204768 1.062193 6 6 0 -1.294848 -0.697681 0.284226 7 1 0 -1.824965 -1.211515 1.065071 8 6 0 -0.418566 -1.410080 -0.491596 9 1 0 -0.052126 -1.034750 -1.423355 10 1 0 -0.361249 -2.478349 -0.391007 11 6 0 1.531397 0.690800 0.227904 12 1 0 1.443316 1.224973 1.152300 13 1 0 2.055940 1.221084 -0.547156 14 6 0 1.528075 -0.685228 0.234999 15 1 0 1.993575 -1.235488 -0.557954 16 1 0 1.395958 -1.217407 1.154185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4582313 3.6267318 2.3577954 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 227.6856320150 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= 5.67D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000619 0.000665 0.005825 Ang= 0.68 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=4724171. 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) = -231.602161534 A.U. after 11 cycles NFock= 11 Conv=0.84D-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 -0.001074908 0.000394101 0.000601116 2 1 0.003960615 0.000729400 -0.002786972 3 1 -0.001039246 0.000105595 0.000585888 4 6 -0.001432455 -0.000084736 0.000152483 5 1 0.002283963 -0.000171163 -0.001031216 6 6 0.000883074 0.000244252 -0.000685495 7 1 -0.001872878 -0.000315439 0.000853494 8 6 0.000388512 -0.000104935 -0.000150962 9 1 -0.004083544 0.000077232 0.003557075 10 1 0.000879482 0.000123644 -0.000181658 11 6 -0.000551206 0.000140661 -0.001703876 12 1 -0.000669592 -0.000082685 0.001092310 13 1 -0.001153051 -0.001051323 0.001426981 14 6 -0.000615145 -0.000621474 0.003480956 15 1 0.002626054 0.000521159 -0.003208290 16 1 0.001470326 0.000095714 -0.002001832 ------------------------------------------------------------------- Cartesian Forces: Max 0.004083544 RMS 0.001563493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004246712 RMS 0.000915420 Search for a saddle point. Step number 48 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 31 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19430 0.01018 0.01210 0.02103 0.02728 Eigenvalues --- 0.03036 0.03401 0.03542 0.03956 0.04875 Eigenvalues --- 0.05130 0.06439 0.08937 0.10804 0.10942 Eigenvalues --- 0.11754 0.11974 0.12274 0.13246 0.13574 Eigenvalues --- 0.15489 0.15888 0.17628 0.18774 0.19585 Eigenvalues --- 0.21358 0.27359 0.36628 0.38857 0.39067 Eigenvalues --- 0.39368 0.39591 0.39824 0.39887 0.41441 Eigenvalues --- 0.42177 0.47064 0.53299 0.67639 0.69115 Eigenvalues --- 0.79144 0.80719 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34317 -0.31730 -0.31149 -0.29296 -0.28018 R6 R4 R14 D12 D21 1 -0.26814 -0.23485 0.22732 -0.18340 0.16548 RFO step: Lambda0=5.196246823D-07 Lambda=-1.33631674D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00962328 RMS(Int)= 0.00006150 Iteration 2 RMS(Cart)= 0.00008259 RMS(Int)= 0.00000972 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000972 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02863 -0.00064 0.00000 -0.00056 -0.00055 2.02808 R2 2.02992 -0.00001 0.00000 0.00001 0.00001 2.02993 R3 2.59129 0.00017 0.00000 0.00022 0.00022 2.59152 R4 4.59304 -0.00287 0.00000 -0.05412 -0.05411 4.53893 R5 2.02999 0.00000 0.00000 -0.00003 -0.00003 2.02996 R6 2.63468 0.00017 0.00000 -0.00155 -0.00156 2.63313 R7 2.03070 -0.00002 0.00000 0.00002 0.00002 2.03072 R8 2.58919 -0.00046 0.00000 -0.00031 -0.00032 2.58887 R9 2.02062 -0.00012 0.00000 -0.00068 -0.00069 2.01993 R10 2.03056 0.00000 0.00000 0.00004 0.00004 2.03060 R11 4.21460 0.00425 0.00000 -0.02324 -0.02324 4.19136 R12 2.02440 0.00000 0.00000 -0.00003 -0.00003 2.02436 R13 2.03272 -0.00030 0.00000 -0.00046 -0.00046 2.03226 R14 2.60036 -0.00025 0.00000 -0.00023 -0.00022 2.60013 R15 2.02496 0.00028 0.00000 -0.00032 -0.00031 2.02465 R16 2.02260 0.00005 0.00000 -0.00005 -0.00005 2.02255 A1 2.00468 -0.00024 0.00000 0.00080 0.00078 2.00546 A2 2.08589 0.00082 0.00000 0.00238 0.00238 2.08827 A3 2.09677 -0.00040 0.00000 0.00013 0.00011 2.09688 A4 1.40800 0.00101 0.00000 0.00775 0.00778 1.41579 A5 2.08462 -0.00054 0.00000 -0.00089 -0.00089 2.08373 A6 2.11045 0.00091 0.00000 0.00090 0.00090 2.11135 A7 2.07027 -0.00048 0.00000 -0.00018 -0.00018 2.07009 A8 2.06264 0.00015 0.00000 0.00009 0.00010 2.06274 A9 2.12326 -0.00023 0.00000 0.00107 0.00106 2.12433 A10 2.06955 0.00017 0.00000 -0.00061 -0.00061 2.06894 A11 2.12950 -0.00121 0.00000 0.00124 0.00124 2.13074 A12 2.09212 0.00050 0.00000 -0.00048 -0.00048 2.09164 A13 1.99574 0.00062 0.00000 -0.00038 -0.00039 1.99535 A14 1.51539 0.00032 0.00000 0.00849 0.00848 1.52387 A15 1.99987 0.00014 0.00000 0.00093 0.00093 2.00080 A16 2.08746 -0.00001 0.00000 0.00152 0.00152 2.08898 A17 2.09193 -0.00023 0.00000 -0.00003 -0.00005 2.09189 A18 1.35816 0.00075 0.00000 0.00782 0.00780 1.36596 A19 2.10440 -0.00092 0.00000 -0.00208 -0.00208 2.10232 A20 2.09663 0.00038 0.00000 0.00143 0.00144 2.09807 A21 2.01951 0.00009 0.00000 0.00116 0.00116 2.02066 A22 1.41259 -0.00006 0.00000 0.00820 0.00819 1.42079 D1 1.43113 0.00039 0.00000 -0.00828 -0.00828 1.42285 D2 -2.16583 0.00067 0.00000 -0.00091 -0.00091 -2.16674 D3 -2.71039 -0.00153 0.00000 -0.01094 -0.01093 -2.72132 D4 0.63581 -0.00084 0.00000 -0.00994 -0.00992 0.62589 D5 -0.04838 -0.00117 0.00000 -0.00296 -0.00295 -0.05133 D6 -2.98537 -0.00048 0.00000 -0.00195 -0.00195 -2.98731 D7 0.85235 -0.00018 0.00000 0.00941 0.00944 0.86179 D8 2.90670 0.00039 0.00000 -0.00128 -0.00129 2.90542 D9 0.01957 -0.00007 0.00000 -0.00370 -0.00369 0.01588 D10 -0.03193 0.00107 0.00000 -0.00021 -0.00020 -0.03213 D11 -2.91906 0.00062 0.00000 -0.00262 -0.00261 -2.92167 D12 -0.53106 -0.00074 0.00000 -0.00338 -0.00339 -0.53445 D13 3.01399 -0.00062 0.00000 -0.00439 -0.00441 3.00958 D14 2.86597 -0.00119 0.00000 -0.00590 -0.00590 2.86007 D15 0.12783 -0.00107 0.00000 -0.00691 -0.00692 0.12091 D16 2.12154 -0.00023 0.00000 -0.00320 -0.00322 2.11832 D17 -1.40302 -0.00033 0.00000 -0.00228 -0.00230 -1.40532 D18 -0.88793 0.00085 0.00000 0.01337 0.01337 -0.87456 D19 -2.00957 0.00012 0.00000 -0.00613 -0.00614 -2.01571 D20 1.60764 0.00032 0.00000 -0.01172 -0.01173 1.59591 D21 -2.70716 -0.00039 0.00000 -0.00678 -0.00678 -2.71394 D22 0.04571 -0.00171 0.00000 -0.00500 -0.00500 0.04071 D23 -0.06495 -0.00056 0.00000 -0.00110 -0.00110 -0.06605 D24 2.68791 -0.00188 0.00000 0.00067 0.00068 2.68859 D25 -1.55944 -0.00031 0.00000 -0.00385 -0.00383 -1.56326 D26 1.95453 0.00088 0.00000 -0.00565 -0.00563 1.94889 Item Value Threshold Converged? Maximum Force 0.004247 0.000450 NO RMS Force 0.000915 0.000300 NO Maximum Displacement 0.029583 0.001800 NO RMS Displacement 0.009601 0.001200 NO Predicted change in Energy=-6.686766D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.269637 1.505499 -0.422428 2 1 0 -1.014908 1.145631 -1.105692 3 1 0 -0.145597 2.572422 -0.409152 4 6 0 0.053484 0.760851 0.682901 5 1 0 0.475223 1.248456 1.542146 6 6 0 0.074663 -0.631316 0.628459 7 1 0 0.540672 -1.163882 1.437163 8 6 0 -0.206130 -1.311210 -0.527276 9 1 0 -0.881706 -0.927916 -1.261598 10 1 0 -0.063422 -2.375393 -0.569742 11 6 0 1.271445 0.873576 -1.862937 12 1 0 2.050054 1.399755 -1.348670 13 1 0 0.800027 1.430541 -2.652932 14 6 0 1.297247 -0.501125 -1.915073 15 1 0 0.798586 -1.024002 -2.706169 16 1 0 2.070462 -1.044685 -1.412879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073212 0.000000 3 H 1.074191 1.810139 0.000000 4 C 1.371372 2.118627 2.124618 0.000000 5 H 2.116705 3.040084 2.438415 1.074209 0.000000 6 C 2.406010 2.711454 3.374772 1.393392 2.128101 7 H 3.352652 3.770913 4.223720 2.123878 2.415508 8 C 2.819375 2.650426 3.885900 2.413579 3.361345 9 H 2.645817 2.083662 3.677076 2.739998 3.799846 10 H 3.889157 3.686486 4.951102 3.379172 4.228769 11 C 2.202119 2.423808 2.647183 2.824435 3.516973 12 H 2.500015 3.085063 2.660588 2.919208 3.295421 13 H 2.474864 2.401899 2.689359 3.483332 4.211571 14 C 2.951213 2.951774 3.714336 3.144678 3.960949 15 H 3.571407 3.249246 4.370588 3.902138 4.828748 16 H 3.600069 3.796230 4.359111 3.423515 4.066381 6 7 8 9 10 6 C 0.000000 7 H 1.074613 0.000000 8 C 1.369972 2.106760 0.000000 9 H 2.138908 3.059762 1.068899 0.000000 10 H 2.120509 2.420817 1.074548 1.800955 0.000000 11 C 3.147069 3.946635 2.956435 2.871070 3.742996 12 H 3.454918 4.075700 3.621379 3.744443 4.396049 13 H 3.942707 4.850482 3.612197 3.213466 4.423839 14 C 2.825105 3.499877 2.200537 2.314524 2.678472 15 H 3.434824 4.153708 2.416510 2.217973 2.670887 16 H 2.884640 3.236851 2.457275 2.958347 2.652380 11 12 13 14 15 11 C 0.000000 12 H 1.071246 0.000000 13 H 1.075424 1.806825 0.000000 14 C 1.375931 2.121527 2.126734 0.000000 15 H 2.129656 3.046896 2.455120 1.071399 0.000000 16 H 2.126195 2.445368 3.046060 1.070289 1.814028 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 -0.413541 1.409605 -0.495202 2 1 0 -0.156558 1.037215 -1.468376 3 1 0 -0.317179 2.473008 -0.377825 4 6 0 -1.291008 0.706808 0.290157 5 1 0 -1.844040 1.221792 1.053616 6 6 0 -1.301404 -0.686531 0.283770 7 1 0 -1.839642 -1.193692 1.063436 8 6 0 -0.430025 -1.409711 -0.487291 9 1 0 -0.059632 -1.043647 -1.420753 10 1 0 -0.380374 -2.477691 -0.379560 11 6 0 1.532724 0.680644 0.232809 12 1 0 1.449651 1.211010 1.159836 13 1 0 2.053043 1.213114 -0.543258 14 6 0 1.523206 -0.695254 0.231599 15 1 0 1.979154 -1.240749 -0.569926 16 1 0 1.395863 -1.233737 1.147752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4607388 3.6336963 2.3590557 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 227.7821747398 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= 5.65D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000428 0.000515 0.003825 Ang= 0.45 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=4724198. 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) = -231.602262148 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.000670708 0.000023368 0.000296543 2 1 0.003150221 0.000909012 -0.002036536 3 1 -0.001067497 0.000088445 0.000541568 4 6 -0.001539608 0.000410529 0.000293583 5 1 0.002124634 -0.000142022 -0.000941890 6 6 0.000849196 -0.000170431 -0.000406873 7 1 -0.001724758 -0.000256822 0.000808634 8 6 0.000734867 -0.000216104 -0.000376536 9 1 -0.004405970 0.000274720 0.003528921 10 1 0.000755654 0.000121079 -0.000165576 11 6 -0.000763617 0.000489901 -0.001576379 12 1 -0.000556492 -0.000136731 0.001017391 13 1 -0.000596325 -0.001046490 0.000947231 14 6 -0.000685805 -0.000855643 0.003516630 15 1 0.002903140 0.000356874 -0.003440946 16 1 0.001493068 0.000150315 -0.002005766 ------------------------------------------------------------------- Cartesian Forces: Max 0.004405970 RMS 0.001514347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004427203 RMS 0.000866516 Search for a saddle point. Step number 49 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19513 0.01038 0.01335 0.02102 0.02724 Eigenvalues --- 0.03035 0.03411 0.03543 0.03957 0.04898 Eigenvalues --- 0.05134 0.06453 0.08947 0.10813 0.10933 Eigenvalues --- 0.11749 0.11988 0.12279 0.13244 0.13508 Eigenvalues --- 0.15478 0.15876 0.17628 0.18786 0.19583 Eigenvalues --- 0.21320 0.27409 0.36616 0.38857 0.39067 Eigenvalues --- 0.39368 0.39591 0.39825 0.39885 0.41408 Eigenvalues --- 0.42152 0.47047 0.53232 0.67201 0.69081 Eigenvalues --- 0.77417 0.80413 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34528 -0.32161 -0.31175 -0.29612 -0.28205 R6 R14 R4 D12 D21 1 -0.26766 0.22729 -0.21942 -0.18351 0.16600 RFO step: Lambda0=3.611409656D-07 Lambda=-1.52740778D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01586946 RMS(Int)= 0.00016099 Iteration 2 RMS(Cart)= 0.00020637 RMS(Int)= 0.00002995 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002995 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02808 -0.00067 0.00000 -0.00113 -0.00112 2.02696 R2 2.02993 -0.00003 0.00000 -0.00006 -0.00006 2.02987 R3 2.59152 0.00015 0.00000 -0.00034 -0.00033 2.59119 R4 4.53893 -0.00212 0.00000 -0.05107 -0.05106 4.48787 R5 2.02996 0.00002 0.00000 -0.00004 -0.00004 2.02992 R6 2.63313 0.00056 0.00000 0.00052 0.00052 2.63365 R7 2.03072 -0.00001 0.00000 0.00001 0.00001 2.03074 R8 2.58887 -0.00015 0.00000 0.00012 0.00011 2.58899 R9 2.01993 0.00013 0.00000 0.00034 0.00033 2.02025 R10 2.03060 -0.00001 0.00000 0.00009 0.00009 2.03069 R11 4.19136 0.00443 0.00000 -0.01166 -0.01167 4.17969 R12 2.02436 0.00002 0.00000 0.00004 0.00004 2.02440 R13 2.03226 -0.00037 0.00000 -0.00051 -0.00052 2.03174 R14 2.60013 -0.00002 0.00000 0.00031 0.00030 2.60044 R15 2.02465 0.00034 0.00000 0.00011 0.00012 2.02477 R16 2.02255 0.00006 0.00000 0.00002 0.00002 2.02257 A1 2.00546 -0.00033 0.00000 -0.00018 -0.00021 2.00525 A2 2.08827 0.00080 0.00000 0.00250 0.00250 2.09077 A3 2.09688 -0.00037 0.00000 0.00107 0.00106 2.09795 A4 1.41579 0.00093 0.00000 0.00550 0.00557 1.42136 A5 2.08373 -0.00046 0.00000 -0.00002 -0.00002 2.08371 A6 2.11135 0.00076 0.00000 -0.00016 -0.00017 2.11118 A7 2.07009 -0.00041 0.00000 -0.00010 -0.00011 2.06998 A8 2.06274 0.00014 0.00000 -0.00024 -0.00023 2.06252 A9 2.12433 -0.00029 0.00000 0.00069 0.00066 2.12499 A10 2.06894 0.00023 0.00000 0.00002 0.00003 2.06898 A11 2.13074 -0.00114 0.00000 0.00146 0.00145 2.13219 A12 2.09164 0.00046 0.00000 -0.00157 -0.00156 2.09009 A13 1.99535 0.00056 0.00000 -0.00175 -0.00176 1.99360 A14 1.52387 0.00017 0.00000 0.00852 0.00852 1.53239 A15 2.00080 0.00020 0.00000 0.00230 0.00229 2.00308 A16 2.08898 -0.00012 0.00000 0.00032 0.00032 2.08930 A17 2.09189 -0.00021 0.00000 0.00175 0.00173 2.09362 A18 1.36596 0.00067 0.00000 0.00631 0.00625 1.37221 A19 2.10232 -0.00088 0.00000 -0.00397 -0.00396 2.09836 A20 2.09807 0.00033 0.00000 0.00116 0.00116 2.09923 A21 2.02066 0.00009 0.00000 0.00118 0.00117 2.02183 A22 1.42079 -0.00015 0.00000 0.00783 0.00776 1.42854 D1 1.42285 0.00045 0.00000 -0.01092 -0.01089 1.41197 D2 -2.16674 0.00054 0.00000 -0.00298 -0.00295 -2.16969 D3 -2.72132 -0.00127 0.00000 -0.01328 -0.01326 -2.73459 D4 0.62589 -0.00058 0.00000 -0.01162 -0.01158 0.61430 D5 -0.05133 -0.00114 0.00000 -0.00522 -0.00520 -0.05654 D6 -2.98731 -0.00045 0.00000 -0.00356 -0.00352 -2.99083 D7 0.86179 -0.00023 0.00000 0.02075 0.02078 0.88257 D8 2.90542 0.00035 0.00000 -0.00618 -0.00619 2.89922 D9 0.01588 -0.00006 0.00000 -0.00835 -0.00834 0.00754 D10 -0.03213 0.00104 0.00000 -0.00454 -0.00454 -0.03667 D11 -2.92167 0.00063 0.00000 -0.00671 -0.00668 -2.92835 D12 -0.53445 -0.00072 0.00000 -0.00879 -0.00882 -0.54327 D13 3.00958 -0.00051 0.00000 -0.00292 -0.00296 3.00662 D14 2.86007 -0.00112 0.00000 -0.01093 -0.01093 2.84913 D15 0.12091 -0.00091 0.00000 -0.00506 -0.00507 0.11583 D16 2.11832 -0.00005 0.00000 -0.00292 -0.00300 2.11532 D17 -1.40532 -0.00025 0.00000 -0.00851 -0.00857 -1.41389 D18 -0.87456 0.00072 0.00000 0.02594 0.02595 -0.84861 D19 -2.01571 0.00015 0.00000 -0.00933 -0.00935 -2.02506 D20 1.59591 0.00045 0.00000 -0.01885 -0.01892 1.57699 D21 -2.71394 -0.00023 0.00000 -0.01269 -0.01272 -2.72666 D22 0.04071 -0.00161 0.00000 -0.01730 -0.01729 0.02342 D23 -0.06605 -0.00047 0.00000 -0.00214 -0.00213 -0.06818 D24 2.68859 -0.00184 0.00000 -0.00674 -0.00670 2.68189 D25 -1.56326 -0.00018 0.00000 -0.01251 -0.01243 -1.57569 D26 1.94889 0.00107 0.00000 -0.00816 -0.00811 1.94078 Item Value Threshold Converged? Maximum Force 0.004427 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.045134 0.001800 NO RMS Displacement 0.015832 0.001200 NO Predicted change in Energy=-7.660422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.268627 1.503867 -0.427727 2 1 0 -0.998364 1.136286 -1.122624 3 1 0 -0.152776 2.571700 -0.416348 4 6 0 0.048859 0.763698 0.682022 5 1 0 0.463055 1.255223 1.542672 6 6 0 0.076457 -0.628774 0.631297 7 1 0 0.543491 -1.156871 1.442347 8 6 0 -0.201484 -1.313872 -0.522123 9 1 0 -0.885020 -0.941192 -1.254792 10 1 0 -0.050576 -2.377131 -0.560378 11 6 0 1.278110 0.874533 -1.855884 12 1 0 2.061015 1.387751 -1.335035 13 1 0 0.806179 1.445256 -2.635307 14 6 0 1.289599 -0.499947 -1.921467 15 1 0 0.776057 -1.006470 -2.713768 16 1 0 2.064488 -1.056856 -1.436763 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072621 0.000000 3 H 1.074159 1.809491 0.000000 4 C 1.371200 2.119491 2.125074 0.000000 5 H 2.116519 3.041989 2.439286 1.074185 0.000000 6 C 2.405987 2.710520 3.375373 1.393669 2.128264 7 H 3.352050 3.770273 4.223952 2.123992 2.415520 8 C 2.820119 2.645541 3.887316 2.414318 3.362327 9 H 2.653731 2.084761 3.685047 2.744089 3.803597 10 H 3.889382 3.682190 4.951981 3.379090 4.228550 11 C 2.197291 2.405934 2.645765 2.822110 3.515597 12 H 2.502782 3.077036 2.673311 2.916630 3.294274 13 H 2.456023 2.374878 2.666880 3.470262 4.196350 14 C 2.945266 2.924069 3.712255 3.148711 3.970397 15 H 3.552343 3.204951 4.352490 3.897910 4.830167 16 H 3.608168 3.780161 4.373090 3.444768 4.097234 6 7 8 9 10 6 C 0.000000 7 H 1.074620 0.000000 8 C 1.370033 2.106841 0.000000 9 H 2.139948 3.059692 1.069072 0.000000 10 H 2.119665 2.419267 1.074596 1.800119 0.000000 11 C 3.144833 3.942663 2.959262 2.887439 3.743937 12 H 3.445476 4.061013 3.616419 3.756266 4.385572 13 H 3.937613 4.844309 3.618523 3.234363 4.432832 14 C 2.829295 3.507630 2.200901 2.316920 2.678144 15 H 3.438249 4.165332 2.419377 2.211798 2.683118 16 H 2.900413 3.257715 2.457082 2.957379 2.642854 11 12 13 14 15 11 C 0.000000 12 H 1.071268 0.000000 13 H 1.075148 1.807934 0.000000 14 C 1.376092 2.121882 2.127692 0.000000 15 H 2.127486 3.047017 2.453166 1.071463 0.000000 16 H 2.127044 2.446724 3.046377 1.070299 1.814755 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 -0.402817 1.408635 -0.497860 2 1 0 -0.129515 1.026296 -1.462037 3 1 0 -0.304614 2.472742 -0.389008 4 6 0 -1.289658 0.714164 0.284069 5 1 0 -1.845823 1.235625 1.040794 6 6 0 -1.305565 -0.679414 0.285641 7 1 0 -1.847627 -1.179751 1.067075 8 6 0 -0.437298 -1.411222 -0.480883 9 1 0 -0.070478 -1.057216 -1.420583 10 1 0 -0.391639 -2.478408 -0.363465 11 6 0 1.531888 0.675937 0.242518 12 1 0 1.445413 1.194241 1.176058 13 1 0 2.045787 1.220447 -0.529078 14 6 0 1.522963 -0.699987 0.223027 15 1 0 1.972796 -1.230831 -0.591766 16 1 0 1.408624 -1.251826 1.132939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4628959 3.6355853 2.3584390 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 227.8087133674 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= 5.64D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000465 0.000418 0.001998 Ang= 0.24 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=4724198. 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) = -231.602368499 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 -0.000470247 -0.000068616 0.000113363 2 1 0.002182432 0.000999228 -0.001394506 3 1 -0.000956549 0.000099081 0.000561052 4 6 -0.001417675 -0.000026366 0.000251613 5 1 0.001998860 -0.000096543 -0.000897534 6 6 0.000708922 0.000149188 -0.000424102 7 1 -0.001625086 -0.000239228 0.000754472 8 6 0.000735388 -0.000458040 -0.000356069 9 1 -0.004166839 0.000578502 0.003579727 10 1 0.000743781 0.000113503 -0.000207749 11 6 -0.000978030 0.000377338 -0.001064288 12 1 -0.000479961 -0.000054861 0.000777894 13 1 -0.000015043 -0.001120566 0.000460022 14 6 -0.000661343 -0.000544918 0.003092838 15 1 0.003064600 0.000101754 -0.003408330 16 1 0.001336790 0.000190545 -0.001838404 ------------------------------------------------------------------- Cartesian Forces: Max 0.004166839 RMS 0.001392677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004342960 RMS 0.000797548 Search for a saddle point. Step number 50 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19592 0.01099 0.01463 0.02035 0.02713 Eigenvalues --- 0.03037 0.03408 0.03547 0.03960 0.04903 Eigenvalues --- 0.05123 0.06455 0.08944 0.10820 0.10910 Eigenvalues --- 0.11722 0.11996 0.12266 0.13230 0.13363 Eigenvalues --- 0.15438 0.15861 0.17611 0.18784 0.19577 Eigenvalues --- 0.21270 0.27452 0.36596 0.38856 0.39067 Eigenvalues --- 0.39367 0.39590 0.39824 0.39880 0.41302 Eigenvalues --- 0.42095 0.46975 0.53035 0.65824 0.69019 Eigenvalues --- 0.74584 0.80367 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34325 -0.32394 -0.31023 -0.29812 -0.27882 R6 R14 R4 D12 D21 1 -0.26799 0.22726 -0.22147 -0.18340 0.16748 RFO step: Lambda0=3.225374577D-08 Lambda=-1.19063993D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01501581 RMS(Int)= 0.00014134 Iteration 2 RMS(Cart)= 0.00017306 RMS(Int)= 0.00003068 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02696 -0.00051 0.00000 -0.00001 -0.00001 2.02695 R2 2.02987 0.00000 0.00000 -0.00002 -0.00002 2.02985 R3 2.59119 0.00018 0.00000 -0.00014 -0.00014 2.59105 R4 4.48787 -0.00140 0.00000 -0.01431 -0.01431 4.47356 R5 2.02992 0.00001 0.00000 -0.00001 -0.00001 2.02990 R6 2.63365 0.00021 0.00000 -0.00068 -0.00067 2.63298 R7 2.03074 -0.00002 0.00000 0.00003 0.00003 2.03077 R8 2.58899 -0.00024 0.00000 0.00026 0.00026 2.58925 R9 2.02025 0.00008 0.00000 0.00036 0.00036 2.02061 R10 2.03069 0.00000 0.00000 0.00012 0.00012 2.03081 R11 4.17969 0.00434 0.00000 0.01440 0.01440 4.19409 R12 2.02440 0.00000 0.00000 -0.00007 -0.00007 2.02433 R13 2.03174 -0.00043 0.00000 -0.00076 -0.00076 2.03098 R14 2.60044 -0.00015 0.00000 -0.00017 -0.00018 2.60026 R15 2.02477 0.00035 0.00000 0.00033 0.00032 2.02510 R16 2.02257 0.00004 0.00000 -0.00007 -0.00007 2.02250 A1 2.00525 -0.00026 0.00000 0.00170 0.00168 2.00693 A2 2.09077 0.00070 0.00000 0.00081 0.00079 2.09156 A3 2.09795 -0.00039 0.00000 0.00058 0.00059 2.09854 A4 1.42136 0.00063 0.00000 -0.00199 -0.00193 1.41943 A5 2.08371 -0.00048 0.00000 -0.00037 -0.00036 2.08335 A6 2.11118 0.00078 0.00000 0.00075 0.00073 2.11191 A7 2.06998 -0.00040 0.00000 -0.00013 -0.00012 2.06986 A8 2.06252 0.00016 0.00000 -0.00034 -0.00033 2.06218 A9 2.12499 -0.00030 0.00000 0.00070 0.00068 2.12566 A10 2.06898 0.00020 0.00000 -0.00049 -0.00048 2.06850 A11 2.13219 -0.00115 0.00000 -0.00014 -0.00014 2.13204 A12 2.09009 0.00050 0.00000 -0.00109 -0.00109 2.08899 A13 1.99360 0.00056 0.00000 -0.00137 -0.00139 1.99221 A14 1.53239 -0.00009 0.00000 0.00264 0.00266 1.53505 A15 2.00308 0.00010 0.00000 0.00035 0.00032 2.00341 A16 2.08930 -0.00007 0.00000 0.00072 0.00072 2.09002 A17 2.09362 -0.00020 0.00000 0.00262 0.00262 2.09624 A18 1.37221 0.00051 0.00000 -0.00002 -0.00007 1.37214 A19 2.09836 -0.00077 0.00000 -0.00375 -0.00376 2.09460 A20 2.09923 0.00026 0.00000 0.00045 0.00045 2.09968 A21 2.02183 0.00007 0.00000 0.00036 0.00034 2.02217 A22 1.42854 -0.00034 0.00000 0.00122 0.00113 1.42967 D1 1.41197 0.00058 0.00000 -0.00716 -0.00711 1.40485 D2 -2.16969 0.00059 0.00000 0.00016 0.00021 -2.16948 D3 -2.73459 -0.00104 0.00000 -0.00923 -0.00922 -2.74380 D4 0.61430 -0.00040 0.00000 -0.01063 -0.01059 0.60371 D5 -0.05654 -0.00098 0.00000 -0.00124 -0.00122 -0.05776 D6 -2.99083 -0.00034 0.00000 -0.00264 -0.00260 -2.99344 D7 0.88257 -0.00054 0.00000 0.02204 0.02204 0.90461 D8 2.89922 0.00042 0.00000 -0.00652 -0.00654 2.89268 D9 0.00754 0.00010 0.00000 -0.00585 -0.00585 0.00170 D10 -0.03667 0.00107 0.00000 -0.00789 -0.00788 -0.04455 D11 -2.92835 0.00074 0.00000 -0.00721 -0.00719 -2.93553 D12 -0.54327 -0.00061 0.00000 -0.01120 -0.01123 -0.55450 D13 3.00662 -0.00049 0.00000 -0.00333 -0.00337 3.00325 D14 2.84913 -0.00092 0.00000 -0.01055 -0.01055 2.83858 D15 0.11583 -0.00081 0.00000 -0.00268 -0.00269 0.11314 D16 2.11532 -0.00003 0.00000 -0.00315 -0.00322 2.11210 D17 -1.41389 -0.00013 0.00000 -0.01058 -0.01064 -1.42453 D18 -0.84861 0.00028 0.00000 0.02584 0.02584 -0.82278 D19 -2.02506 0.00025 0.00000 -0.00686 -0.00690 -2.03196 D20 1.57699 0.00065 0.00000 -0.01517 -0.01526 1.56173 D21 -2.72666 -0.00004 0.00000 -0.01089 -0.01094 -2.73759 D22 0.02342 -0.00131 0.00000 -0.01948 -0.01949 0.00393 D23 -0.06818 -0.00042 0.00000 -0.00222 -0.00223 -0.07041 D24 2.68189 -0.00169 0.00000 -0.01082 -0.01078 2.67111 D25 -1.57569 -0.00004 0.00000 -0.01696 -0.01688 -1.59257 D26 1.94078 0.00112 0.00000 -0.00880 -0.00877 1.93201 Item Value Threshold Converged? Maximum Force 0.004343 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.037680 0.001800 NO RMS Displacement 0.015016 0.001200 NO Predicted change in Energy=-5.966705D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271359 1.502948 -0.432506 2 1 0 -0.990112 1.127085 -1.134376 3 1 0 -0.162435 2.571516 -0.422832 4 6 0 0.045717 0.766475 0.679726 5 1 0 0.453989 1.262042 1.540881 6 6 0 0.079479 -0.625645 0.633037 7 1 0 0.551758 -1.148895 1.444214 8 6 0 -0.198367 -1.316269 -0.517271 9 1 0 -0.893331 -0.954114 -1.244722 10 1 0 -0.039234 -2.378512 -0.551991 11 6 0 1.285814 0.874429 -1.849429 12 1 0 2.069685 1.374323 -1.317274 13 1 0 0.821203 1.459709 -2.621869 14 6 0 1.281956 -0.499334 -1.927702 15 1 0 0.759903 -0.989317 -2.725060 16 1 0 2.055795 -1.069241 -1.456702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072614 0.000000 3 H 1.074149 1.810449 0.000000 4 C 1.371127 2.119894 2.125355 0.000000 5 H 2.116228 3.043130 2.439440 1.074179 0.000000 6 C 2.406112 2.709213 3.375681 1.393312 2.127863 7 H 3.351398 3.769161 4.223433 2.123479 2.414854 8 C 2.821435 2.641526 3.889098 2.414581 3.362922 9 H 2.661521 2.086368 3.693207 2.746951 3.806074 10 H 3.890230 3.678662 4.953245 3.378652 4.228122 11 C 2.197156 2.398953 2.648152 2.818886 3.512318 12 H 2.505962 3.075214 2.686198 2.907565 3.285138 13 H 2.447217 2.367306 2.653192 3.461572 4.183588 14 C 2.942368 2.904634 3.712280 3.151070 3.977316 15 H 3.539871 3.173639 4.339411 3.896849 4.833265 16 H 3.616736 3.768991 4.386861 3.460433 4.121428 6 7 8 9 10 6 C 0.000000 7 H 1.074638 0.000000 8 C 1.370171 2.106685 0.000000 9 H 2.140147 3.058856 1.069260 0.000000 10 H 2.119181 2.417863 1.074658 1.799519 0.000000 11 C 3.141354 3.934559 2.962532 2.908249 3.744426 12 H 3.429943 4.036898 3.608788 3.769131 4.372296 13 H 3.936149 4.838434 3.629726 3.265379 4.444850 14 C 2.831835 3.510688 2.201830 2.324900 2.677580 15 H 3.445584 4.177515 2.428891 2.219419 2.700132 16 H 2.910260 3.268606 2.454547 2.958975 2.630939 11 12 13 14 15 11 C 0.000000 12 H 1.071231 0.000000 13 H 1.074746 1.807752 0.000000 14 C 1.375997 2.122199 2.128852 0.000000 15 H 2.125290 3.046995 2.451965 1.071635 0.000000 16 H 2.127195 2.447578 3.045886 1.070263 1.815063 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 -0.400375 1.407108 -0.502400 2 1 0 -0.116265 1.016039 -1.459922 3 1 0 -0.304071 2.472064 -0.400466 4 6 0 -1.289161 0.716128 0.280284 5 1 0 -1.848369 1.241576 1.031983 6 6 0 -1.305419 -0.677061 0.289124 7 1 0 -1.844793 -1.172887 1.075303 8 6 0 -0.439958 -1.413925 -0.475974 9 1 0 -0.083623 -1.069756 -1.423545 10 1 0 -0.393349 -2.480116 -0.349662 11 6 0 1.529302 0.676121 0.252253 12 1 0 1.432333 1.181562 1.191754 13 1 0 2.040809 1.235521 -0.509660 14 6 0 1.525313 -0.699318 0.213299 15 1 0 1.976857 -1.213497 -0.611400 16 1 0 1.422265 -1.264826 1.116098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4612837 3.6361649 2.3583844 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 227.8038053780 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= 5.64D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000276 -0.000009 0.000056 Ang= 0.03 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724198. 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) = -231.602457244 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.000304035 -0.000520949 0.000020910 2 1 0.001843532 0.001312213 -0.000976153 3 1 -0.000972168 0.000065958 0.000508096 4 6 -0.001659350 0.000345373 0.000368109 5 1 0.002027893 -0.000063951 -0.000906660 6 6 0.000802189 -0.000246330 -0.000556414 7 1 -0.001596228 -0.000216454 0.000777180 8 6 0.000587019 -0.000635782 -0.000257051 9 1 -0.003650793 0.000876512 0.003282386 10 1 0.000731571 0.000134583 -0.000215539 11 6 -0.001146938 0.000470745 -0.000506932 12 1 -0.000336202 -0.000058205 0.000607203 13 1 0.000052415 -0.001187096 0.000067534 14 6 -0.000489167 -0.000308141 0.002550600 15 1 0.002905676 -0.000159986 -0.003126070 16 1 0.001204588 0.000191510 -0.001637201 ------------------------------------------------------------------- Cartesian Forces: Max 0.003650793 RMS 0.001283179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003978856 RMS 0.000744582 Search for a saddle point. Step number 51 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19625 0.01137 0.01527 0.01810 0.02706 Eigenvalues --- 0.03037 0.03403 0.03546 0.03960 0.04897 Eigenvalues --- 0.05078 0.06450 0.08928 0.10825 0.10853 Eigenvalues --- 0.11636 0.12003 0.12217 0.13121 0.13229 Eigenvalues --- 0.15357 0.15829 0.17600 0.18776 0.19546 Eigenvalues --- 0.21170 0.27446 0.36466 0.38854 0.39067 Eigenvalues --- 0.39359 0.39587 0.39818 0.39854 0.40893 Eigenvalues --- 0.42008 0.46708 0.52416 0.61699 0.68941 Eigenvalues --- 0.72048 0.80357 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34164 -0.32623 -0.30656 -0.29855 -0.27716 R6 R14 R4 D12 D21 1 -0.26816 0.22743 -0.21984 -0.18111 0.16901 RFO step: Lambda0=2.387084573D-07 Lambda=-1.56102260D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01273106 RMS(Int)= 0.00010260 Iteration 2 RMS(Cart)= 0.00013236 RMS(Int)= 0.00002236 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02695 -0.00063 0.00000 -0.00027 -0.00028 2.02667 R2 2.02985 -0.00003 0.00000 -0.00010 -0.00010 2.02975 R3 2.59105 0.00011 0.00000 -0.00029 -0.00030 2.59075 R4 4.47356 -0.00106 0.00000 0.00757 0.00757 4.48113 R5 2.02990 0.00001 0.00000 -0.00004 -0.00004 2.02986 R6 2.63298 0.00049 0.00000 0.00047 0.00047 2.63345 R7 2.03077 -0.00001 0.00000 0.00006 0.00006 2.03083 R8 2.58925 -0.00031 0.00000 0.00059 0.00060 2.58985 R9 2.02061 0.00009 0.00000 0.00083 0.00084 2.02145 R10 2.03081 -0.00002 0.00000 0.00011 0.00011 2.03092 R11 4.19409 0.00398 0.00000 0.05095 0.05096 4.24505 R12 2.02433 0.00003 0.00000 -0.00011 -0.00011 2.02423 R13 2.03098 -0.00035 0.00000 -0.00009 -0.00008 2.03089 R14 2.60026 -0.00016 0.00000 0.00021 0.00021 2.60047 R15 2.02510 0.00035 0.00000 0.00080 0.00079 2.02588 R16 2.02250 0.00005 0.00000 0.00003 0.00003 2.02254 A1 2.00693 -0.00034 0.00000 0.00107 0.00106 2.00799 A2 2.09156 0.00070 0.00000 0.00013 0.00012 2.09168 A3 2.09854 -0.00036 0.00000 0.00100 0.00101 2.09955 A4 1.41943 0.00071 0.00000 -0.00443 -0.00441 1.41502 A5 2.08335 -0.00044 0.00000 0.00060 0.00061 2.08396 A6 2.11191 0.00069 0.00000 -0.00031 -0.00033 2.11158 A7 2.06986 -0.00036 0.00000 0.00055 0.00055 2.07041 A8 2.06218 0.00018 0.00000 -0.00040 -0.00041 2.06177 A9 2.12566 -0.00035 0.00000 -0.00043 -0.00042 2.12524 A10 2.06850 0.00023 0.00000 -0.00014 -0.00015 2.06835 A11 2.13204 -0.00107 0.00000 -0.00131 -0.00130 2.13074 A12 2.08899 0.00045 0.00000 -0.00176 -0.00180 2.08720 A13 1.99221 0.00057 0.00000 -0.00178 -0.00183 1.99038 A14 1.53505 -0.00007 0.00000 -0.00829 -0.00826 1.52679 A15 2.00341 0.00014 0.00000 0.00074 0.00071 2.00412 A16 2.09002 -0.00012 0.00000 0.00049 0.00048 2.09050 A17 2.09624 -0.00024 0.00000 0.00276 0.00274 2.09898 A18 1.37214 0.00044 0.00000 -0.00379 -0.00381 1.36833 A19 2.09460 -0.00065 0.00000 -0.00268 -0.00274 2.09187 A20 2.09968 0.00023 0.00000 -0.00112 -0.00113 2.09855 A21 2.02217 0.00003 0.00000 -0.00120 -0.00122 2.02095 A22 1.42967 -0.00033 0.00000 -0.00823 -0.00829 1.42139 D1 1.40485 0.00058 0.00000 -0.00450 -0.00446 1.40039 D2 -2.16948 0.00047 0.00000 0.00097 0.00101 -2.16846 D3 -2.74380 -0.00088 0.00000 -0.00261 -0.00260 -2.74640 D4 0.60371 -0.00022 0.00000 -0.00739 -0.00737 0.59634 D5 -0.05776 -0.00097 0.00000 0.00315 0.00316 -0.05461 D6 -2.99344 -0.00031 0.00000 -0.00164 -0.00161 -2.99505 D7 0.90461 -0.00085 0.00000 0.01809 0.01809 0.92270 D8 2.89268 0.00052 0.00000 -0.01048 -0.01049 2.88218 D9 0.00170 0.00019 0.00000 -0.00602 -0.00602 -0.00432 D10 -0.04455 0.00118 0.00000 -0.01523 -0.01523 -0.05979 D11 -2.93553 0.00086 0.00000 -0.01078 -0.01076 -2.94629 D12 -0.55450 -0.00043 0.00000 -0.01440 -0.01442 -0.56892 D13 3.00325 -0.00042 0.00000 -0.00023 -0.00025 3.00299 D14 2.83858 -0.00074 0.00000 -0.00989 -0.00990 2.82868 D15 0.11314 -0.00073 0.00000 0.00428 0.00427 0.11741 D16 2.11210 0.00004 0.00000 0.00028 0.00026 2.11236 D17 -1.42453 0.00003 0.00000 -0.01317 -0.01319 -1.43772 D18 -0.82278 -0.00017 0.00000 0.02025 0.02020 -0.80257 D19 -2.03196 0.00031 0.00000 -0.00177 -0.00181 -2.03377 D20 1.56173 0.00083 0.00000 -0.01088 -0.01094 1.55079 D21 -2.73759 0.00011 0.00000 -0.00275 -0.00278 -2.74037 D22 0.00393 -0.00100 0.00000 -0.01735 -0.01735 -0.01343 D23 -0.07041 -0.00037 0.00000 0.00691 0.00690 -0.06351 D24 2.67111 -0.00148 0.00000 -0.00769 -0.00767 2.66343 D25 -1.59257 0.00020 0.00000 -0.01901 -0.01897 -1.61154 D26 1.93201 0.00121 0.00000 -0.00507 -0.00506 1.92695 Item Value Threshold Converged? Maximum Force 0.003979 0.000450 NO RMS Force 0.000745 0.000300 NO Maximum Displacement 0.032705 0.001800 NO RMS Displacement 0.012773 0.001200 NO Predicted change in Energy=-7.828047D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274926 1.501935 -0.435794 2 1 0 -0.986714 1.118892 -1.140651 3 1 0 -0.171951 2.571062 -0.428827 4 6 0 0.044479 0.769108 0.677982 5 1 0 0.446314 1.268085 1.540169 6 6 0 0.083596 -0.623203 0.633754 7 1 0 0.566281 -1.142444 1.441417 8 6 0 -0.198023 -1.316821 -0.514211 9 1 0 -0.908545 -0.963610 -1.231615 10 1 0 -0.034067 -2.378466 -0.546474 11 6 0 1.292848 0.873787 -1.845413 12 1 0 2.074440 1.362680 -1.299967 13 1 0 0.837482 1.470856 -2.614266 14 6 0 1.275947 -0.499464 -1.932440 15 1 0 0.756367 -0.976701 -2.739642 16 1 0 2.046936 -1.078496 -1.467900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072468 0.000000 3 H 1.074097 1.810892 0.000000 4 C 1.370968 2.119702 2.125772 0.000000 5 H 2.116436 3.043456 2.440686 1.074158 0.000000 6 C 2.405968 2.707207 3.376049 1.393562 2.128409 7 H 3.350267 3.767295 4.222905 2.123474 2.415532 8 C 2.820895 2.635746 3.888908 2.414794 3.364132 9 H 2.667156 2.085953 3.698776 2.749023 3.807742 10 H 3.889444 3.673159 4.952845 3.378266 4.228732 11 C 2.199889 2.398576 2.651998 2.817252 3.512016 12 H 2.507132 3.074976 2.695431 2.895748 3.275075 13 H 2.446254 2.371310 2.646800 3.458352 4.177733 14 C 2.941217 2.892342 3.712868 3.152792 3.983909 15 H 3.537643 3.160160 4.334543 3.903177 4.842724 16 H 3.621452 3.760138 4.395726 3.468182 4.137259 6 7 8 9 10 6 C 0.000000 7 H 1.074671 0.000000 8 C 1.370488 2.106904 0.000000 9 H 2.140052 3.058136 1.069705 0.000000 10 H 2.118426 2.416584 1.074715 1.798874 0.000000 11 C 3.138397 3.923816 2.965393 2.932389 3.745009 12 H 3.412692 4.008164 3.600170 3.783450 4.360014 13 H 3.937392 4.832333 3.640555 3.299539 4.455630 14 C 2.832378 3.507130 2.202734 2.340639 2.677254 15 H 3.457944 4.188658 2.445217 2.246385 2.720242 16 H 2.911863 3.265050 2.450748 2.967136 2.620978 11 12 13 14 15 11 C 0.000000 12 H 1.071174 0.000000 13 H 1.074702 1.808078 0.000000 14 C 1.376109 2.122543 2.130562 0.000000 15 H 2.124091 3.046749 2.452108 1.072051 0.000000 16 H 2.126634 2.447099 3.045673 1.070280 1.814734 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 -0.404198 1.404359 -0.507015 2 1 0 -0.113707 1.006689 -1.459728 3 1 0 -0.311628 2.470210 -0.411747 4 6 0 -1.290542 0.714156 0.278840 5 1 0 -1.854857 1.241406 1.025413 6 6 0 -1.301962 -0.679280 0.293704 7 1 0 -1.831387 -1.173205 1.087848 8 6 0 -0.438272 -1.416137 -0.473966 9 1 0 -0.099825 -1.079021 -1.431084 10 1 0 -0.388067 -2.481557 -0.342159 11 6 0 1.526441 0.680321 0.259738 12 1 0 1.414720 1.175170 1.203166 13 1 0 2.037330 1.253074 -0.492545 14 6 0 1.528994 -0.694710 0.205328 15 1 0 1.992459 -1.195218 -0.621706 16 1 0 1.432200 -1.269806 1.102767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4586692 3.6340494 2.3588298 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 227.7612854321 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= 5.66D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000192 -0.000253 -0.001447 Ang= 0.17 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=4724183. 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) = -231.602567651 A.U. after 11 cycles NFock= 11 Conv=0.56D-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 -0.000130557 -0.000637461 -0.000091845 2 1 0.001745164 0.001482014 -0.000963150 3 1 -0.001020817 0.000084394 0.000567233 4 6 -0.002084231 0.000093894 0.000589522 5 1 0.002309485 -0.000048452 -0.001035943 6 6 0.001092212 0.000004670 -0.000838311 7 1 -0.001786834 -0.000234471 0.000897573 8 6 0.000244085 -0.000988429 -0.000066393 9 1 -0.002706925 0.001217446 0.002738310 10 1 0.000868262 0.000150476 -0.000315326 11 6 -0.001690906 0.000545316 0.000123528 12 1 -0.000204618 -0.000039667 0.000375292 13 1 0.000112415 -0.001349827 -0.000053779 14 6 -0.000160295 -0.000139674 0.001981445 15 1 0.002306156 -0.000327272 -0.002417030 16 1 0.001107404 0.000187042 -0.001491127 ------------------------------------------------------------------- Cartesian Forces: Max 0.002738310 RMS 0.001182981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003121804 RMS 0.000708739 Search for a saddle point. Step number 52 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19586 0.01170 0.01419 0.01672 0.02710 Eigenvalues --- 0.03036 0.03394 0.03545 0.03961 0.04860 Eigenvalues --- 0.05039 0.06427 0.08905 0.10786 0.10824 Eigenvalues --- 0.11579 0.11995 0.12156 0.12993 0.13222 Eigenvalues --- 0.15304 0.15824 0.17582 0.18767 0.19525 Eigenvalues --- 0.21124 0.27410 0.36392 0.38849 0.39067 Eigenvalues --- 0.39339 0.39584 0.39758 0.39835 0.40422 Eigenvalues --- 0.41934 0.46286 0.51486 0.58947 0.68897 Eigenvalues --- 0.71327 0.80341 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.33942 -0.32643 -0.30316 -0.29841 -0.27956 R6 R14 R4 D12 D21 1 -0.26807 0.22767 -0.22693 -0.18167 0.16843 RFO step: Lambda0=4.665237363D-10 Lambda=-1.33107138D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00603730 RMS(Int)= 0.00003561 Iteration 2 RMS(Cart)= 0.00003302 RMS(Int)= 0.00000806 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02667 -0.00057 0.00000 0.00001 0.00001 2.02668 R2 2.02975 -0.00001 0.00000 0.00000 0.00000 2.02975 R3 2.59075 0.00016 0.00000 -0.00025 -0.00026 2.59049 R4 4.48113 -0.00113 0.00000 0.00610 0.00610 4.48722 R5 2.02986 0.00001 0.00000 0.00002 0.00002 2.02988 R6 2.63345 0.00030 0.00000 -0.00010 -0.00010 2.63335 R7 2.03083 -0.00001 0.00000 0.00006 0.00006 2.03089 R8 2.58985 -0.00040 0.00000 0.00028 0.00029 2.59013 R9 2.02145 0.00000 0.00000 0.00055 0.00056 2.02201 R10 2.03092 -0.00001 0.00000 0.00003 0.00003 2.03095 R11 4.24505 0.00312 0.00000 0.05631 0.05631 4.30137 R12 2.02423 0.00002 0.00000 -0.00019 -0.00019 2.02403 R13 2.03089 -0.00038 0.00000 -0.00032 -0.00031 2.03058 R14 2.60047 -0.00019 0.00000 -0.00022 -0.00021 2.60026 R15 2.02588 0.00027 0.00000 0.00045 0.00044 2.02633 R16 2.02254 0.00005 0.00000 0.00010 0.00010 2.02263 A1 2.00799 -0.00031 0.00000 0.00127 0.00127 2.00926 A2 2.09168 0.00064 0.00000 0.00012 0.00011 2.09179 A3 2.09955 -0.00038 0.00000 0.00016 0.00016 2.09971 A4 1.41502 0.00071 0.00000 0.00131 0.00131 1.41633 A5 2.08396 -0.00047 0.00000 -0.00008 -0.00008 2.08388 A6 2.11158 0.00073 0.00000 0.00066 0.00065 2.11223 A7 2.07041 -0.00039 0.00000 0.00018 0.00018 2.07059 A8 2.06177 0.00019 0.00000 -0.00028 -0.00029 2.06148 A9 2.12524 -0.00033 0.00000 -0.00058 -0.00058 2.12466 A10 2.06835 0.00022 0.00000 -0.00007 -0.00007 2.06828 A11 2.13074 -0.00114 0.00000 -0.00336 -0.00336 2.12738 A12 2.08720 0.00052 0.00000 -0.00030 -0.00032 2.08688 A13 1.99038 0.00063 0.00000 0.00002 0.00000 1.99037 A14 1.52679 -0.00003 0.00000 -0.01473 -0.01473 1.51206 A15 2.00412 0.00008 0.00000 0.00027 0.00026 2.00438 A16 2.09050 -0.00013 0.00000 0.00097 0.00096 2.09146 A17 2.09898 -0.00027 0.00000 0.00099 0.00098 2.09996 A18 1.36833 0.00036 0.00000 -0.00114 -0.00112 1.36720 A19 2.09187 -0.00061 0.00000 -0.00051 -0.00054 2.09133 A20 2.09855 0.00025 0.00000 -0.00176 -0.00178 2.09676 A21 2.02095 0.00002 0.00000 -0.00204 -0.00206 2.01889 A22 1.42139 -0.00033 0.00000 -0.01185 -0.01185 1.40954 D1 1.40039 0.00067 0.00000 0.00027 0.00028 1.40067 D2 -2.16846 0.00045 0.00000 0.00405 0.00406 -2.16440 D3 -2.74640 -0.00085 0.00000 0.00030 0.00030 -2.74611 D4 0.59634 -0.00009 0.00000 -0.00415 -0.00415 0.59219 D5 -0.05461 -0.00105 0.00000 0.00455 0.00455 -0.05006 D6 -2.99505 -0.00028 0.00000 0.00010 0.00010 -2.99495 D7 0.92270 -0.00116 0.00000 0.00212 0.00213 0.92483 D8 2.88218 0.00070 0.00000 -0.00650 -0.00651 2.87568 D9 -0.00432 0.00031 0.00000 -0.00232 -0.00232 -0.00665 D10 -0.05979 0.00146 0.00000 -0.01089 -0.01089 -0.07068 D11 -2.94629 0.00108 0.00000 -0.00671 -0.00671 -2.95300 D12 -0.56892 -0.00023 0.00000 -0.00959 -0.00959 -0.57851 D13 3.00299 -0.00043 0.00000 0.00033 0.00032 3.00332 D14 2.82868 -0.00061 0.00000 -0.00536 -0.00536 2.82332 D15 0.11741 -0.00081 0.00000 0.00455 0.00455 0.12196 D16 2.11236 0.00004 0.00000 0.00378 0.00378 2.11613 D17 -1.43772 0.00023 0.00000 -0.00565 -0.00565 -1.44337 D18 -0.80257 -0.00057 0.00000 0.00090 0.00088 -0.80169 D19 -2.03377 0.00029 0.00000 0.00424 0.00424 -2.02953 D20 1.55079 0.00104 0.00000 -0.00116 -0.00116 1.54964 D21 -2.74037 0.00023 0.00000 0.01056 0.01055 -2.72982 D22 -0.01343 -0.00070 0.00000 -0.00177 -0.00177 -0.01520 D23 -0.06351 -0.00051 0.00000 0.01605 0.01605 -0.04747 D24 2.66343 -0.00144 0.00000 0.00372 0.00372 2.66716 D25 -1.61154 0.00044 0.00000 -0.00920 -0.00920 -1.62074 D26 1.92695 0.00126 0.00000 0.00256 0.00255 1.92950 Item Value Threshold Converged? Maximum Force 0.003122 0.000450 NO RMS Force 0.000709 0.000300 NO Maximum Displacement 0.024958 0.001800 NO RMS Displacement 0.006038 0.001200 NO Predicted change in Energy=-6.685536D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.276522 1.502671 -0.435069 2 1 0 -0.986637 1.118261 -1.140878 3 1 0 -0.174003 2.571838 -0.427620 4 6 0 0.045365 0.769153 0.677368 5 1 0 0.444791 1.268235 1.540623 6 6 0 0.085279 -0.623072 0.632800 7 1 0 0.575270 -1.141654 1.436520 8 6 0 -0.200881 -1.316138 -0.514554 9 1 0 -0.921752 -0.964188 -1.222634 10 1 0 -0.036640 -2.377726 -0.547823 11 6 0 1.294343 0.872943 -1.846725 12 1 0 2.072975 1.362086 -1.297482 13 1 0 0.840554 1.470475 -2.615918 14 6 0 1.275635 -0.500276 -1.932089 15 1 0 0.768106 -0.977043 -2.747506 16 1 0 2.044581 -1.078364 -1.462890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072473 0.000000 3 H 1.074097 1.811628 0.000000 4 C 1.370830 2.119651 2.125746 0.000000 5 H 2.116274 3.043341 2.440547 1.074167 0.000000 6 C 2.406247 2.706876 3.376265 1.393510 2.128481 7 H 3.349754 3.766928 4.222138 2.123275 2.415663 8 C 2.820944 2.633627 3.889041 2.414488 3.364466 9 H 2.668702 2.085063 3.700629 2.747688 3.806145 10 H 3.889439 3.670985 4.952929 3.377967 4.229233 11 C 2.203848 2.400265 2.656340 2.818113 3.514558 12 H 2.506723 3.073305 2.696122 2.891852 3.273321 13 H 2.450509 2.374536 2.651598 3.459756 4.180235 14 C 2.943137 2.891980 3.715206 3.151869 3.984678 15 H 3.547899 3.170280 4.343270 3.911689 4.851170 16 H 3.620176 3.757277 4.395210 3.462786 4.133636 6 7 8 9 10 6 C 0.000000 7 H 1.074702 0.000000 8 C 1.370639 2.107023 0.000000 9 H 2.138482 3.056741 1.070000 0.000000 10 H 2.118383 2.416594 1.074733 1.799133 0.000000 11 C 3.138142 3.918591 2.966892 2.945440 3.745065 12 H 3.408486 3.998325 3.599484 3.792828 4.358745 13 H 3.937962 4.828648 3.642187 3.312785 4.455910 14 C 2.830314 3.499914 2.203437 2.355218 2.676393 15 H 3.466700 4.191700 2.457640 2.276185 2.729127 16 H 2.904836 3.251070 2.449077 2.978236 2.618620 11 12 13 14 15 11 C 0.000000 12 H 1.071072 0.000000 13 H 1.074536 1.808006 0.000000 14 C 1.375996 2.122938 2.130909 0.000000 15 H 2.123860 3.045780 2.452123 1.072286 0.000000 16 H 2.125507 2.446213 3.045609 1.070332 1.813806 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 -0.409868 1.403980 -0.507903 2 1 0 -0.117425 1.005495 -1.459683 3 1 0 -0.320760 2.470165 -0.413074 4 6 0 -1.291507 0.710713 0.280304 5 1 0 -1.858763 1.236758 1.025510 6 6 0 -1.298467 -0.682691 0.295978 7 1 0 -1.819161 -1.177571 1.095325 8 6 0 -0.435875 -1.416663 -0.475948 9 1 0 -0.112042 -1.079453 -1.438404 10 1 0 -0.381657 -2.481910 -0.344190 11 6 0 1.526398 0.683596 0.259473 12 1 0 1.409285 1.178775 1.201958 13 1 0 2.036239 1.258018 -0.492012 14 6 0 1.530353 -0.691294 0.204434 15 1 0 2.007367 -1.190809 -0.615773 16 1 0 1.430717 -1.265314 1.102312 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4555672 3.6316740 2.3587716 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 227.7166106372 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= 5.67D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000038 -0.000400 -0.001281 Ang= -0.15 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=4724183. 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) = -231.602669716 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 -0.000037193 -0.000806359 -0.000130269 2 1 0.001825550 0.001609545 -0.000995290 3 1 -0.001114584 0.000066454 0.000561818 4 6 -0.002476458 0.000305823 0.000835461 5 1 0.002558877 -0.000056854 -0.001139206 6 6 0.001440806 -0.000135204 -0.001012269 7 1 -0.001936433 -0.000236791 0.001010337 8 6 -0.000100287 -0.001061511 0.000126040 9 1 -0.001937433 0.001292818 0.002070417 10 1 0.000936547 0.000179738 -0.000370364 11 6 -0.002011540 0.000630344 0.000448024 12 1 -0.000185733 -0.000050250 0.000385843 13 1 0.000127945 -0.001336096 -0.000205857 14 6 0.000273857 -0.000190476 0.001656819 15 1 0.001528404 -0.000397180 -0.001774849 16 1 0.001107675 0.000185999 -0.001466656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002558877 RMS 0.001139824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002378628 RMS 0.000689012 Search for a saddle point. Step number 53 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19563 0.01063 0.01271 0.01662 0.02705 Eigenvalues --- 0.03036 0.03381 0.03542 0.03959 0.04804 Eigenvalues --- 0.04997 0.06398 0.08799 0.10690 0.10818 Eigenvalues --- 0.11499 0.11980 0.12099 0.12888 0.13219 Eigenvalues --- 0.15245 0.15813 0.17567 0.18775 0.19459 Eigenvalues --- 0.21058 0.27359 0.36132 0.38716 0.38955 Eigenvalues --- 0.39067 0.39434 0.39589 0.39830 0.40009 Eigenvalues --- 0.41868 0.45509 0.50066 0.56880 0.68866 Eigenvalues --- 0.70862 0.80296 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.33968 -0.32617 -0.30211 -0.29811 -0.28315 R6 R4 R14 D12 D21 1 -0.26783 -0.22803 0.22778 -0.18224 0.16791 RFO step: Lambda0=1.768839289D-08 Lambda=-1.89572127D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01366466 RMS(Int)= 0.00013614 Iteration 2 RMS(Cart)= 0.00017644 RMS(Int)= 0.00002558 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02668 -0.00062 0.00000 -0.00072 -0.00072 2.02596 R2 2.02975 -0.00004 0.00000 -0.00001 -0.00001 2.02974 R3 2.59049 0.00017 0.00000 -0.00072 -0.00072 2.58977 R4 4.48722 -0.00121 0.00000 -0.01848 -0.01848 4.46874 R5 2.02988 0.00001 0.00000 0.00003 0.00003 2.02991 R6 2.63335 0.00044 0.00000 0.00095 0.00094 2.63429 R7 2.03089 -0.00001 0.00000 0.00003 0.00003 2.03092 R8 2.59013 -0.00036 0.00000 -0.00010 -0.00011 2.59002 R9 2.02201 -0.00002 0.00000 0.00058 0.00058 2.02259 R10 2.03095 -0.00002 0.00000 -0.00003 -0.00003 2.03092 R11 4.30137 0.00238 0.00000 0.07163 0.07163 4.37299 R12 2.02403 0.00004 0.00000 -0.00026 -0.00026 2.02378 R13 2.03058 -0.00028 0.00000 -0.00028 -0.00028 2.03030 R14 2.60026 -0.00009 0.00000 -0.00019 -0.00018 2.60007 R15 2.02633 0.00029 0.00000 0.00068 0.00069 2.02702 R16 2.02263 0.00005 0.00000 0.00026 0.00026 2.02289 A1 2.00926 -0.00038 0.00000 -0.00024 -0.00023 2.00903 A2 2.09179 0.00068 0.00000 0.00241 0.00236 2.09416 A3 2.09971 -0.00037 0.00000 0.00000 0.00002 2.09973 A4 1.41633 0.00076 0.00000 0.01305 0.01310 1.42943 A5 2.08388 -0.00044 0.00000 -0.00023 -0.00020 2.08368 A6 2.11223 0.00067 0.00000 0.00056 0.00049 2.11273 A7 2.07059 -0.00038 0.00000 0.00020 0.00023 2.07082 A8 2.06148 0.00020 0.00000 0.00022 0.00025 2.06174 A9 2.12466 -0.00035 0.00000 -0.00191 -0.00198 2.12268 A10 2.06828 0.00025 0.00000 0.00088 0.00091 2.06920 A11 2.12738 -0.00104 0.00000 -0.00487 -0.00492 2.12246 A12 2.08688 0.00049 0.00000 0.00017 0.00018 2.08706 A13 1.99037 0.00061 0.00000 0.00081 0.00080 1.99117 A14 1.51206 0.00016 0.00000 -0.02442 -0.02442 1.48765 A15 2.00438 0.00009 0.00000 0.00155 0.00152 2.00591 A16 2.09146 -0.00015 0.00000 0.00178 0.00176 2.09323 A17 2.09996 -0.00029 0.00000 -0.00057 -0.00054 2.09942 A18 1.36720 0.00034 0.00000 0.00568 0.00567 1.37288 A19 2.09133 -0.00056 0.00000 0.00151 0.00152 2.09285 A20 2.09676 0.00026 0.00000 -0.00318 -0.00323 2.09353 A21 2.01889 0.00001 0.00000 -0.00362 -0.00367 2.01522 A22 1.40954 -0.00022 0.00000 -0.01690 -0.01694 1.39260 D1 1.40067 0.00066 0.00000 0.00185 0.00188 1.40255 D2 -2.16440 0.00038 0.00000 0.00709 0.00712 -2.15728 D3 -2.74611 -0.00089 0.00000 -0.00168 -0.00167 -2.74778 D4 0.59219 -0.00003 0.00000 -0.00481 -0.00479 0.58740 D5 -0.05006 -0.00116 0.00000 0.00382 0.00382 -0.04623 D6 -2.99495 -0.00031 0.00000 0.00069 0.00070 -2.99424 D7 0.92483 -0.00124 0.00000 -0.01279 -0.01281 0.91202 D8 2.87568 0.00082 0.00000 -0.00432 -0.00433 2.87135 D9 -0.00665 0.00035 0.00000 -0.00092 -0.00091 -0.00756 D10 -0.07068 0.00168 0.00000 -0.00738 -0.00738 -0.07805 D11 -2.95300 0.00121 0.00000 -0.00398 -0.00396 -2.95696 D12 -0.57851 -0.00007 0.00000 -0.00792 -0.00793 -0.58644 D13 3.00332 -0.00041 0.00000 0.00219 0.00216 3.00548 D14 2.82332 -0.00053 0.00000 -0.00441 -0.00440 2.81893 D15 0.12196 -0.00087 0.00000 0.00570 0.00569 0.12765 D16 2.11613 0.00003 0.00000 0.01000 0.00995 2.12608 D17 -1.44337 0.00036 0.00000 0.00036 0.00032 -1.44305 D18 -0.80169 -0.00064 0.00000 -0.01714 -0.01710 -0.81880 D19 -2.02953 0.00027 0.00000 0.01205 0.01204 -2.01749 D20 1.54964 0.00113 0.00000 0.00507 0.00505 1.55468 D21 -2.72982 0.00014 0.00000 0.02618 0.02615 -2.70367 D22 -0.01520 -0.00062 0.00000 0.01122 0.01122 -0.00397 D23 -0.04747 -0.00071 0.00000 0.03340 0.03340 -0.01407 D24 2.66716 -0.00147 0.00000 0.01844 0.01846 2.68562 D25 -1.62074 0.00064 0.00000 -0.00011 -0.00009 -1.62083 D26 1.92950 0.00129 0.00000 0.01417 0.01417 1.94368 Item Value Threshold Converged? Maximum Force 0.002379 0.000450 NO RMS Force 0.000689 0.000300 NO Maximum Displacement 0.054347 0.001800 NO RMS Displacement 0.013729 0.001200 NO Predicted change in Energy=-9.580594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274939 1.504502 -0.430031 2 1 0 -0.983897 1.124149 -1.138617 3 1 0 -0.169303 2.573337 -0.419848 4 6 0 0.047949 0.767081 0.679059 5 1 0 0.448003 1.263192 1.543753 6 6 0 0.084698 -0.625605 0.630830 7 1 0 0.579040 -1.147392 1.429818 8 6 0 -0.207311 -1.312774 -0.518526 9 1 0 -0.935944 -0.955098 -1.216177 10 1 0 -0.048004 -2.374934 -0.556587 11 6 0 1.290393 0.871562 -1.853502 12 1 0 2.065452 1.372655 -1.310275 13 1 0 0.825433 1.458294 -2.624131 14 6 0 1.281251 -0.502363 -1.926601 15 1 0 0.796865 -0.991017 -2.749503 16 1 0 2.050778 -1.068387 -1.443539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072094 0.000000 3 H 1.074090 1.811170 0.000000 4 C 1.370448 2.120413 2.125407 0.000000 5 H 2.115820 3.043810 2.439933 1.074181 0.000000 6 C 2.406682 2.708224 3.376636 1.394005 2.129078 7 H 3.349755 3.768226 4.221979 2.123889 2.416830 8 C 2.819477 2.631766 3.887549 2.413538 3.364228 9 H 2.665444 2.081246 3.697530 2.743332 3.801754 10 H 3.888128 3.668547 4.951646 3.377616 4.230060 11 C 2.208427 2.397343 2.661225 2.822844 3.521979 12 H 2.503926 3.064270 2.688611 2.897324 3.282316 13 H 2.455001 2.364758 2.663022 3.463138 4.189484 14 C 2.947704 2.897819 3.719454 3.149918 3.981814 15 H 3.571600 3.199998 4.366393 3.925152 4.861605 16 H 3.613297 3.756254 4.386212 3.447563 4.114494 6 7 8 9 10 6 C 0.000000 7 H 1.074718 0.000000 8 C 1.370580 2.107545 0.000000 9 H 2.135816 3.055069 1.070306 0.000000 10 H 2.118424 2.417819 1.074715 1.799842 0.000000 11 C 3.141196 3.919488 2.965906 2.949483 3.743399 12 H 3.418233 4.008512 3.606084 3.799430 4.367971 13 H 3.935238 4.825434 3.630282 3.302915 4.441989 14 C 2.826195 3.489227 2.203464 2.371840 2.674019 15 H 3.473810 4.187914 2.467621 2.314088 2.727253 16 H 2.892150 3.229308 2.452415 2.997505 2.626525 11 12 13 14 15 11 C 0.000000 12 H 1.070937 0.000000 13 H 1.074389 1.808646 0.000000 14 C 1.375898 2.123799 2.130374 0.000000 15 H 2.124991 3.044279 2.452684 1.072651 0.000000 16 H 2.123595 2.444721 3.046209 1.070469 1.812133 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 -0.419427 1.404454 -0.504358 2 1 0 -0.123019 1.010625 -1.456421 3 1 0 -0.335452 2.470734 -0.406045 4 6 0 -1.294457 0.704050 0.284239 5 1 0 -1.864293 1.225276 1.030880 6 6 0 -1.294148 -0.689905 0.296042 7 1 0 -1.806227 -1.189930 1.097771 8 6 0 -0.429912 -1.414917 -0.482382 9 1 0 -0.120718 -1.070600 -1.447473 10 1 0 -0.369407 -2.480550 -0.356773 11 6 0 1.528155 0.688405 0.251517 12 1 0 1.414125 1.195309 1.187974 13 1 0 2.030941 1.253850 -0.511235 14 6 0 1.530770 -0.686898 0.211137 15 1 0 2.025668 -1.197500 -0.591947 16 1 0 1.422501 -1.248342 1.116102 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4545176 3.6275861 2.3582362 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 227.6693493763 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= 5.68D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000264 -0.000439 -0.001977 Ang= -0.23 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=4724183. 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) = -231.602804832 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.000088381 -0.000611748 -0.000159773 2 1 0.001584096 0.001464862 -0.000910990 3 1 -0.001137313 0.000080540 0.000590100 4 6 -0.002709306 0.000103155 0.000996981 5 1 0.002696460 -0.000081203 -0.001203563 6 6 0.001763015 0.000217522 -0.001107093 7 1 -0.002036756 -0.000224617 0.001072285 8 6 -0.000447838 -0.001341755 0.000352590 9 1 -0.001093532 0.001222446 0.001263185 10 1 0.000982084 0.000184766 -0.000426491 11 6 -0.002327894 0.000585691 0.000511974 12 1 -0.000279072 -0.000053397 0.000505026 13 1 0.000531190 -0.001212603 -0.000473516 14 6 0.000820775 -0.000221868 0.001366267 15 1 0.000461649 -0.000267770 -0.000946143 16 1 0.001104061 0.000155979 -0.001430840 ------------------------------------------------------------------- Cartesian Forces: Max 0.002709306 RMS 0.001092876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001805706 RMS 0.000653088 Search for a saddle point. Step number 54 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 35 36 37 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19568 0.00975 0.01243 0.01727 0.02703 Eigenvalues --- 0.03034 0.03380 0.03535 0.03958 0.04716 Eigenvalues --- 0.04995 0.06376 0.08701 0.10615 0.10807 Eigenvalues --- 0.11446 0.11957 0.12074 0.12797 0.13213 Eigenvalues --- 0.15196 0.15812 0.17542 0.18804 0.19385 Eigenvalues --- 0.21004 0.27311 0.35717 0.38047 0.38876 Eigenvalues --- 0.39067 0.39400 0.39587 0.39829 0.39965 Eigenvalues --- 0.41840 0.45060 0.49479 0.56215 0.68864 Eigenvalues --- 0.70701 0.80252 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34082 -0.32510 -0.30413 -0.29675 -0.28172 R6 R4 R14 D12 D21 1 -0.26807 -0.22866 0.22783 -0.18200 0.16950 RFO step: Lambda0=9.625895969D-09 Lambda=-1.40234279D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01208028 RMS(Int)= 0.00010137 Iteration 2 RMS(Cart)= 0.00012435 RMS(Int)= 0.00002049 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02596 -0.00048 0.00000 -0.00038 -0.00037 2.02559 R2 2.02974 -0.00003 0.00000 -0.00004 -0.00004 2.02969 R3 2.58977 0.00024 0.00000 -0.00054 -0.00054 2.58924 R4 4.46874 -0.00102 0.00000 -0.01973 -0.01972 4.44902 R5 2.02991 0.00000 0.00000 0.00007 0.00007 2.02998 R6 2.63429 0.00031 0.00000 -0.00016 -0.00016 2.63413 R7 2.03092 -0.00003 0.00000 -0.00005 -0.00005 2.03088 R8 2.59002 -0.00020 0.00000 0.00013 0.00013 2.59015 R9 2.02259 0.00003 0.00000 0.00051 0.00051 2.02310 R10 2.03092 -0.00002 0.00000 -0.00008 -0.00008 2.03084 R11 4.37299 0.00148 0.00000 0.05206 0.05206 4.42505 R12 2.02378 0.00003 0.00000 -0.00023 -0.00023 2.02354 R13 2.03030 -0.00023 0.00000 -0.00038 -0.00038 2.02992 R14 2.60007 -0.00004 0.00000 -0.00015 -0.00014 2.59993 R15 2.02702 0.00028 0.00000 0.00031 0.00032 2.02733 R16 2.02289 0.00007 0.00000 0.00027 0.00027 2.02317 A1 2.00903 -0.00034 0.00000 -0.00030 -0.00030 2.00874 A2 2.09416 0.00061 0.00000 0.00263 0.00260 2.09675 A3 2.09973 -0.00035 0.00000 -0.00003 -0.00001 2.09971 A4 1.42943 0.00071 0.00000 0.01394 0.01398 1.44341 A5 2.08368 -0.00045 0.00000 -0.00133 -0.00131 2.08238 A6 2.11273 0.00074 0.00000 0.00169 0.00164 2.11437 A7 2.07082 -0.00043 0.00000 -0.00088 -0.00086 2.06996 A8 2.06174 0.00013 0.00000 0.00026 0.00029 2.06202 A9 2.12268 -0.00022 0.00000 -0.00072 -0.00078 2.12190 A10 2.06920 0.00021 0.00000 0.00069 0.00072 2.06992 A11 2.12246 -0.00102 0.00000 -0.00414 -0.00417 2.11829 A12 2.08706 0.00055 0.00000 0.00094 0.00096 2.08802 A13 1.99117 0.00060 0.00000 0.00143 0.00143 1.99261 A14 1.48765 0.00040 0.00000 -0.01845 -0.01844 1.46921 A15 2.00591 0.00005 0.00000 0.00121 0.00119 2.00710 A16 2.09323 -0.00017 0.00000 0.00113 0.00111 2.09434 A17 2.09942 -0.00024 0.00000 -0.00072 -0.00069 2.09873 A18 1.37288 0.00024 0.00000 0.00429 0.00428 1.37715 A19 2.09285 -0.00054 0.00000 0.00115 0.00117 2.09402 A20 2.09353 0.00027 0.00000 -0.00281 -0.00285 2.09069 A21 2.01522 0.00005 0.00000 -0.00328 -0.00333 2.01189 A22 1.39260 -0.00004 0.00000 -0.01356 -0.01358 1.37902 D1 1.40255 0.00070 0.00000 0.00268 0.00270 1.40525 D2 -2.15728 0.00040 0.00000 0.00831 0.00834 -2.14894 D3 -2.74778 -0.00091 0.00000 -0.00899 -0.00899 -2.75676 D4 0.58740 0.00001 0.00000 -0.00575 -0.00574 0.58166 D5 -0.04623 -0.00121 0.00000 -0.00308 -0.00307 -0.04930 D6 -2.99424 -0.00029 0.00000 0.00017 0.00018 -2.99406 D7 0.91202 -0.00117 0.00000 -0.01292 -0.01294 0.89907 D8 2.87135 0.00089 0.00000 0.00154 0.00153 2.87288 D9 -0.00756 0.00036 0.00000 0.00042 0.00042 -0.00714 D10 -0.07805 0.00181 0.00000 0.00481 0.00481 -0.07324 D11 -2.95696 0.00127 0.00000 0.00368 0.00370 -2.95326 D12 -0.58644 0.00006 0.00000 -0.00504 -0.00505 -0.59149 D13 3.00548 -0.00044 0.00000 -0.00086 -0.00088 3.00460 D14 2.81893 -0.00046 0.00000 -0.00611 -0.00611 2.81281 D15 0.12765 -0.00096 0.00000 -0.00193 -0.00194 0.12572 D16 2.12608 -0.00015 0.00000 0.00698 0.00693 2.13301 D17 -1.44305 0.00034 0.00000 0.00299 0.00295 -1.44009 D18 -0.81880 -0.00056 0.00000 -0.01546 -0.01542 -0.83422 D19 -2.01749 0.00025 0.00000 0.01065 0.01065 -2.00684 D20 1.55468 0.00116 0.00000 0.00647 0.00645 1.56114 D21 -2.70367 -0.00012 0.00000 0.02204 0.02203 -2.68164 D22 -0.00397 -0.00066 0.00000 0.00856 0.00856 0.00459 D23 -0.01407 -0.00102 0.00000 0.02642 0.02642 0.01235 D24 2.68562 -0.00157 0.00000 0.01294 0.01296 2.69857 D25 -1.62083 0.00063 0.00000 0.00065 0.00069 -1.62014 D26 1.94368 0.00109 0.00000 0.01351 0.01352 1.95719 Item Value Threshold Converged? Maximum Force 0.001806 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.045431 0.001800 NO RMS Displacement 0.012111 0.001200 NO Predicted change in Energy=-7.061199D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273561 1.507153 -0.425108 2 1 0 -0.980649 1.131385 -1.137699 3 1 0 -0.164941 2.575622 -0.411171 4 6 0 0.049707 0.764868 0.680270 5 1 0 0.455661 1.257519 1.544236 6 6 0 0.083294 -0.627701 0.628927 7 1 0 0.576834 -1.152632 1.426319 8 6 0 -0.212347 -1.310804 -0.522003 9 1 0 -0.945506 -0.948036 -1.212663 10 1 0 -0.055255 -2.373074 -0.564707 11 6 0 1.285304 0.870330 -1.859282 12 1 0 2.057308 1.382286 -1.322111 13 1 0 0.811181 1.446560 -2.631966 14 6 0 1.285594 -0.504111 -1.920952 15 1 0 0.820906 -1.003658 -2.748875 16 1 0 2.056933 -1.058506 -1.427094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071897 0.000000 3 H 1.074066 1.810814 0.000000 4 C 1.370165 2.121552 2.125124 0.000000 5 H 2.114804 3.044942 2.438475 1.074217 0.000000 6 C 2.407475 2.710595 3.377085 1.393920 2.128498 7 H 3.350434 3.770500 4.222141 2.123971 2.416074 8 C 2.820287 2.633184 3.888295 2.412995 3.363311 9 H 2.664528 2.081068 3.697004 2.740015 3.798451 10 H 3.888870 3.669592 4.952293 3.377523 4.229643 11 C 2.211890 2.392358 2.666132 2.826155 3.524508 12 H 2.500632 3.053874 2.681839 2.901931 3.285847 13 H 2.459788 2.354320 2.675729 3.466332 4.195568 14 C 2.951897 2.902445 3.724009 3.147075 3.974878 15 H 3.591925 3.224887 4.387255 3.934650 4.865915 16 H 3.608017 3.755833 4.379009 3.434332 4.093513 6 7 8 9 10 6 C 0.000000 7 H 1.074694 0.000000 8 C 1.370647 2.108028 0.000000 9 H 2.133658 3.053457 1.070576 0.000000 10 H 2.119029 2.419338 1.074672 1.800869 0.000000 11 C 3.143264 3.922942 2.964560 2.949760 3.740681 12 H 3.426854 4.021378 3.611681 3.802535 4.374850 13 H 3.932658 4.824976 3.619752 3.291574 4.428756 14 C 2.821822 3.482404 2.202643 2.382551 2.670263 15 H 3.477781 4.184974 2.474047 2.341635 2.722784 16 H 2.882372 3.215823 2.456110 3.012113 2.633086 11 12 13 14 15 11 C 0.000000 12 H 1.070814 0.000000 13 H 1.074185 1.809056 0.000000 14 C 1.375823 2.124298 2.129724 0.000000 15 H 2.125764 3.042544 2.453025 1.072819 0.000000 16 H 2.121934 2.443048 3.046140 1.070614 1.810491 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 -0.427333 1.406138 -0.500662 2 1 0 -0.125481 1.017442 -1.452903 3 1 0 -0.348620 2.472408 -0.398232 4 6 0 -1.296614 0.698199 0.287072 5 1 0 -1.864596 1.214232 1.038769 6 6 0 -1.290654 -0.695685 0.294922 7 1 0 -1.799949 -1.200310 1.095509 8 6 0 -0.424560 -1.414118 -0.487644 9 1 0 -0.124868 -1.063626 -1.453809 10 1 0 -0.357591 -2.479771 -0.365921 11 6 0 1.529206 0.692085 0.244015 12 1 0 1.418425 1.209511 1.174950 13 1 0 2.027246 1.248515 -0.528135 14 6 0 1.530079 -0.683482 0.217476 15 1 0 2.039169 -1.204117 -0.570373 16 1 0 1.415531 -1.233105 1.129072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4521826 3.6266235 2.3577761 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 227.6438350936 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= 5.68D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000288 -0.000237 -0.001584 Ang= -0.19 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=4724156. 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) = -231.602909939 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000172850 -0.000743290 -0.000480411 2 1 0.001218872 0.001379958 -0.000575666 3 1 -0.001051096 0.000078119 0.000555955 4 6 -0.002496420 0.000298502 0.001053251 5 1 0.002421866 -0.000082026 -0.001082488 6 6 0.001725513 0.000018284 -0.001012718 7 1 -0.001847625 -0.000181977 0.000996703 8 6 -0.000546703 -0.001194875 0.000336624 9 1 -0.000514615 0.001059673 0.000689562 10 1 0.000849762 0.000176575 -0.000355465 11 6 -0.002367993 0.000641490 0.000597201 12 1 -0.000315910 -0.000037319 0.000575239 13 1 0.000771458 -0.001046790 -0.000691664 14 6 0.001363079 -0.000296295 0.001155750 15 1 -0.000418615 -0.000187034 -0.000433445 16 1 0.001035576 0.000117006 -0.001328429 ------------------------------------------------------------------- Cartesian Forces: Max 0.002496420 RMS 0.001009979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001672039 RMS 0.000592150 Search for a saddle point. Step number 55 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19568 0.00960 0.01239 0.01806 0.02708 Eigenvalues --- 0.03037 0.03386 0.03532 0.03954 0.04671 Eigenvalues --- 0.04983 0.06364 0.08580 0.10558 0.10798 Eigenvalues --- 0.11410 0.11935 0.12063 0.12733 0.13204 Eigenvalues --- 0.15156 0.15792 0.17536 0.18829 0.19310 Eigenvalues --- 0.20949 0.27260 0.35193 0.37648 0.38868 Eigenvalues --- 0.39067 0.39393 0.39587 0.39829 0.39950 Eigenvalues --- 0.41825 0.44779 0.49187 0.55922 0.68866 Eigenvalues --- 0.70623 0.80222 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34193 -0.32341 -0.30647 -0.29607 -0.28073 R6 R4 R14 D12 D21 1 -0.26816 -0.22941 0.22783 -0.18192 0.17146 RFO step: Lambda0=2.614602405D-08 Lambda=-1.28324242D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01284939 RMS(Int)= 0.00010566 Iteration 2 RMS(Cart)= 0.00013647 RMS(Int)= 0.00002381 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02559 -0.00055 0.00000 -0.00072 -0.00071 2.02488 R2 2.02969 -0.00002 0.00000 -0.00008 -0.00008 2.02962 R3 2.58924 0.00029 0.00000 -0.00058 -0.00058 2.58866 R4 4.44902 -0.00077 0.00000 -0.01054 -0.01053 4.43849 R5 2.02998 0.00001 0.00000 0.00010 0.00010 2.03008 R6 2.63413 0.00042 0.00000 0.00083 0.00083 2.63496 R7 2.03088 -0.00002 0.00000 -0.00011 -0.00011 2.03077 R8 2.59015 -0.00013 0.00000 -0.00004 -0.00004 2.59010 R9 2.02310 0.00000 0.00000 0.00019 0.00019 2.02329 R10 2.03084 -0.00004 0.00000 -0.00012 -0.00012 2.03071 R11 4.42505 0.00084 0.00000 0.05008 0.05008 4.47513 R12 2.02354 0.00004 0.00000 -0.00017 -0.00017 2.02338 R13 2.02992 -0.00015 0.00000 0.00032 0.00031 2.03023 R14 2.59993 0.00007 0.00000 0.00011 0.00011 2.60004 R15 2.02733 0.00039 0.00000 0.00089 0.00089 2.02822 R16 2.02317 0.00007 0.00000 0.00033 0.00033 2.02350 A1 2.00874 -0.00032 0.00000 -0.00105 -0.00105 2.00768 A2 2.09675 0.00057 0.00000 0.00315 0.00312 2.09988 A3 2.09971 -0.00036 0.00000 -0.00018 -0.00017 2.09954 A4 1.44341 0.00049 0.00000 0.01333 0.01337 1.45678 A5 2.08238 -0.00036 0.00000 -0.00136 -0.00134 2.08103 A6 2.11437 0.00060 0.00000 0.00124 0.00119 2.11555 A7 2.06996 -0.00037 0.00000 -0.00096 -0.00095 2.06901 A8 2.06202 0.00014 0.00000 0.00089 0.00092 2.06294 A9 2.12190 -0.00027 0.00000 -0.00179 -0.00185 2.12006 A10 2.06992 0.00024 0.00000 0.00179 0.00182 2.07174 A11 2.11829 -0.00088 0.00000 -0.00453 -0.00457 2.11372 A12 2.08802 0.00047 0.00000 0.00060 0.00062 2.08864 A13 1.99261 0.00054 0.00000 0.00160 0.00161 1.99421 A14 1.46921 0.00050 0.00000 -0.01828 -0.01826 1.45095 A15 2.00710 0.00005 0.00000 0.00147 0.00146 2.00855 A16 2.09434 -0.00010 0.00000 0.00129 0.00128 2.09562 A17 2.09873 -0.00029 0.00000 -0.00166 -0.00162 2.09710 A18 1.37715 0.00021 0.00000 0.00236 0.00233 1.37949 A19 2.09402 -0.00056 0.00000 -0.00018 -0.00016 2.09385 A20 2.09069 0.00032 0.00000 -0.00215 -0.00219 2.08850 A21 2.01189 0.00010 0.00000 -0.00291 -0.00296 2.00893 A22 1.37902 0.00014 0.00000 -0.01316 -0.01319 1.36583 D1 1.40525 0.00063 0.00000 0.00485 0.00488 1.41013 D2 -2.14894 0.00025 0.00000 0.00956 0.00959 -2.13934 D3 -2.75676 -0.00073 0.00000 -0.01300 -0.01300 -2.76976 D4 0.58166 0.00008 0.00000 -0.00649 -0.00647 0.57519 D5 -0.04930 -0.00111 0.00000 -0.00819 -0.00819 -0.05749 D6 -2.99406 -0.00029 0.00000 -0.00168 -0.00166 -2.99572 D7 0.89907 -0.00109 0.00000 -0.01488 -0.01491 0.88416 D8 2.87288 0.00086 0.00000 0.00733 0.00731 2.88020 D9 -0.00714 0.00036 0.00000 0.00312 0.00312 -0.00402 D10 -0.07324 0.00167 0.00000 0.01384 0.01384 -0.05940 D11 -2.95326 0.00117 0.00000 0.00963 0.00964 -2.94362 D12 -0.59149 0.00013 0.00000 -0.00478 -0.00480 -0.59629 D13 3.00460 -0.00036 0.00000 0.00071 0.00068 3.00528 D14 2.81281 -0.00036 0.00000 -0.00888 -0.00888 2.80394 D15 0.12572 -0.00085 0.00000 -0.00339 -0.00340 0.12232 D16 2.13301 -0.00019 0.00000 0.00766 0.00761 2.14062 D17 -1.44009 0.00028 0.00000 0.00231 0.00227 -1.43782 D18 -0.83422 -0.00042 0.00000 -0.01616 -0.01612 -0.85034 D19 -2.00684 0.00016 0.00000 0.01201 0.01200 -1.99484 D20 1.56114 0.00103 0.00000 0.00897 0.00894 1.57007 D21 -2.68164 -0.00034 0.00000 0.01910 0.01908 -2.66256 D22 0.00459 -0.00065 0.00000 0.00536 0.00537 0.00996 D23 0.01235 -0.00122 0.00000 0.02229 0.02229 0.03463 D24 2.69857 -0.00153 0.00000 0.00855 0.00858 2.70715 D25 -1.62014 0.00071 0.00000 0.00299 0.00303 -1.61711 D26 1.95719 0.00094 0.00000 0.01598 0.01600 1.97319 Item Value Threshold Converged? Maximum Force 0.001672 0.000450 NO RMS Force 0.000592 0.000300 NO Maximum Displacement 0.046516 0.001800 NO RMS Displacement 0.012891 0.001200 NO Predicted change in Energy=-6.458940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273496 1.509262 -0.419779 2 1 0 -0.979527 1.138159 -1.135291 3 1 0 -0.163099 2.577454 -0.402181 4 6 0 0.052072 0.762667 0.681635 5 1 0 0.468570 1.251829 1.542628 6 6 0 0.081845 -0.630313 0.627285 7 1 0 0.571052 -1.159253 1.424619 8 6 0 -0.217140 -1.307956 -0.525980 9 1 0 -0.953803 -0.938514 -1.209494 10 1 0 -0.064323 -2.370585 -0.573405 11 6 0 1.280130 0.868899 -1.865147 12 1 0 2.047622 1.392862 -1.333289 13 1 0 0.797971 1.433040 -2.641997 14 6 0 1.291399 -0.506043 -1.914761 15 1 0 0.845521 -1.016170 -2.747176 16 1 0 2.065671 -1.048138 -1.411542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071520 0.000000 3 H 1.074026 1.809855 0.000000 4 C 1.369858 2.122831 2.124714 0.000000 5 H 2.113758 3.046499 2.436918 1.074271 0.000000 6 C 2.408400 2.713056 3.377805 1.394358 2.128349 7 H 3.352019 3.773001 4.223642 2.124886 2.416142 8 C 2.819782 2.633623 3.887757 2.412113 3.361820 9 H 2.660465 2.078157 3.693102 2.735356 3.794064 10 H 3.888517 3.669413 4.951985 3.377268 4.228883 11 C 2.216508 2.389820 2.672515 2.829401 3.523945 12 H 2.497126 3.044291 2.675352 2.905045 3.283929 13 H 2.468219 2.348748 2.692603 3.471642 4.201479 14 C 2.957249 2.909996 3.729801 3.144333 3.964933 15 H 3.612033 3.251169 4.407998 3.943421 4.867065 16 H 3.604939 3.758914 4.373916 3.422716 4.070343 6 7 8 9 10 6 C 0.000000 7 H 1.074636 0.000000 8 C 1.370624 2.109074 0.000000 9 H 2.131035 3.051632 1.070678 0.000000 10 H 2.119331 2.421389 1.074608 1.801835 0.000000 11 C 3.145749 3.929217 2.962074 2.947385 3.737701 12 H 3.435311 4.037277 3.615980 3.802524 4.381924 13 H 3.931726 4.827923 3.608468 3.277964 4.414769 14 C 2.817882 3.478080 2.201697 2.392774 2.667158 15 H 3.481246 4.183262 2.479536 2.368135 2.718002 16 H 2.875232 3.207809 2.462306 3.028211 2.643523 11 12 13 14 15 11 C 0.000000 12 H 1.070725 0.000000 13 H 1.074351 1.809961 0.000000 14 C 1.375883 2.125046 2.128941 0.000000 15 H 2.126110 3.040979 2.451928 1.073290 0.000000 16 H 2.120816 2.442320 3.045870 1.070790 1.809338 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 -0.437599 1.407148 -0.497373 2 1 0 -0.131595 1.024408 -1.450278 3 1 0 -0.365529 2.473514 -0.391531 4 6 0 -1.299110 0.691125 0.291055 5 1 0 -1.861348 1.200991 1.051307 6 6 0 -1.286658 -0.703175 0.293844 7 1 0 -1.795453 -1.213930 1.090775 8 6 0 -0.417474 -1.412559 -0.493496 9 1 0 -0.127540 -1.053724 -1.459687 10 1 0 -0.343918 -2.478406 -0.377989 11 6 0 1.529751 0.696912 0.236113 12 1 0 1.420663 1.225597 1.160799 13 1 0 2.024715 1.243390 -0.545296 14 6 0 1.530267 -0.678923 0.224523 15 1 0 2.053017 -1.208372 -0.549019 16 1 0 1.411931 -1.216641 1.142917 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4503014 3.6240611 2.3575722 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 227.6053304370 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= 5.69D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000432 -0.000337 -0.002071 Ang= -0.25 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=4724156. 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) = -231.602998858 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000384371 -0.000688846 -0.000622536 2 1 0.000791203 0.001164331 -0.000334221 3 1 -0.000827142 0.000085869 0.000490790 4 6 -0.002081962 0.000093366 0.000918890 5 1 0.001863740 -0.000079388 -0.000855829 6 6 0.001532365 0.000359895 -0.000813618 7 1 -0.001453151 -0.000117349 0.000778213 8 6 -0.000633042 -0.001311249 0.000544525 9 1 0.000043038 0.000893041 -0.000012122 10 1 0.000718558 0.000136514 -0.000330100 11 6 -0.002358284 0.000644379 0.000476414 12 1 -0.000329325 -0.000038326 0.000552369 13 1 0.000971209 -0.000920832 -0.000555975 14 6 0.001650704 -0.000196983 0.000666076 15 1 -0.001082474 -0.000083055 0.000179617 16 1 0.000810189 0.000058633 -0.001082492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002358284 RMS 0.000891337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350758 RMS 0.000494155 Search for a saddle point. Step number 56 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19576 0.01006 0.01306 0.01830 0.02710 Eigenvalues --- 0.03033 0.03368 0.03534 0.03946 0.04523 Eigenvalues --- 0.04972 0.06333 0.08273 0.10348 0.10784 Eigenvalues --- 0.11310 0.11907 0.12055 0.12648 0.13194 Eigenvalues --- 0.15069 0.15765 0.17502 0.18847 0.19177 Eigenvalues --- 0.20825 0.27152 0.33381 0.37198 0.38863 Eigenvalues --- 0.39067 0.39384 0.39586 0.39828 0.39934 Eigenvalues --- 0.41810 0.44238 0.48713 0.55413 0.68862 Eigenvalues --- 0.70486 0.80193 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34345 -0.32085 -0.30987 -0.29635 -0.27904 R6 R4 R14 D12 D21 1 -0.26821 -0.22905 0.22777 -0.18179 0.17446 RFO step: Lambda0=9.086062833D-08 Lambda=-8.27146654D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01016858 RMS(Int)= 0.00006176 Iteration 2 RMS(Cart)= 0.00007948 RMS(Int)= 0.00001241 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02488 -0.00043 0.00000 -0.00018 -0.00017 2.02470 R2 2.02962 0.00001 0.00000 0.00002 0.00002 2.02964 R3 2.58866 0.00026 0.00000 -0.00030 -0.00030 2.58836 R4 4.43849 -0.00061 0.00000 0.00878 0.00878 4.44727 R5 2.03008 0.00000 0.00000 0.00013 0.00013 2.03020 R6 2.63496 0.00017 0.00000 -0.00029 -0.00029 2.63466 R7 2.03077 -0.00003 0.00000 -0.00010 -0.00010 2.03067 R8 2.59010 0.00002 0.00000 0.00026 0.00026 2.59036 R9 2.02329 0.00017 0.00000 0.00053 0.00052 2.02381 R10 2.03071 -0.00002 0.00000 -0.00011 -0.00011 2.03060 R11 4.47513 0.00016 0.00000 0.02362 0.02362 4.49874 R12 2.02338 0.00002 0.00000 -0.00014 -0.00014 2.02324 R13 2.03023 -0.00031 0.00000 -0.00021 -0.00021 2.03002 R14 2.60004 0.00011 0.00000 0.00013 0.00013 2.60017 R15 2.02822 0.00031 0.00000 0.00023 0.00023 2.02846 R16 2.02350 0.00005 0.00000 0.00015 0.00015 2.02365 A1 2.00768 -0.00024 0.00000 -0.00080 -0.00081 2.00687 A2 2.09988 0.00044 0.00000 0.00166 0.00166 2.10154 A3 2.09954 -0.00034 0.00000 -0.00088 -0.00087 2.09867 A4 1.45678 0.00029 0.00000 0.00647 0.00648 1.46326 A5 2.08103 -0.00031 0.00000 -0.00152 -0.00152 2.07951 A6 2.11555 0.00055 0.00000 0.00170 0.00168 2.11724 A7 2.06901 -0.00035 0.00000 -0.00161 -0.00162 2.06739 A8 2.06294 0.00005 0.00000 0.00026 0.00026 2.06321 A9 2.12006 -0.00013 0.00000 0.00004 0.00002 2.12008 A10 2.07174 0.00016 0.00000 0.00096 0.00097 2.07271 A11 2.11372 -0.00075 0.00000 -0.00231 -0.00232 2.11140 A12 2.08864 0.00046 0.00000 0.00125 0.00126 2.08990 A13 1.99421 0.00045 0.00000 0.00168 0.00168 1.99589 A14 1.45095 0.00061 0.00000 -0.00889 -0.00888 1.44207 A15 2.00855 0.00002 0.00000 0.00040 0.00040 2.00895 A16 2.09562 -0.00009 0.00000 0.00034 0.00034 2.09596 A17 2.09710 -0.00024 0.00000 -0.00177 -0.00176 2.09534 A18 1.37949 0.00012 0.00000 -0.00173 -0.00177 1.37772 A19 2.09385 -0.00039 0.00000 0.00053 0.00054 2.09440 A20 2.08850 0.00027 0.00000 -0.00083 -0.00083 2.08767 A21 2.00893 0.00008 0.00000 -0.00222 -0.00224 2.00670 A22 1.36583 0.00025 0.00000 -0.00769 -0.00771 1.35812 D1 1.41013 0.00056 0.00000 0.00745 0.00747 1.41760 D2 -2.13934 0.00012 0.00000 0.00715 0.00717 -2.13217 D3 -2.76976 -0.00045 0.00000 -0.00893 -0.00892 -2.77869 D4 0.57519 0.00021 0.00000 -0.00056 -0.00055 0.57464 D5 -0.05749 -0.00088 0.00000 -0.00918 -0.00918 -0.06667 D6 -2.99572 -0.00021 0.00000 -0.00081 -0.00080 -2.99652 D7 0.88416 -0.00089 0.00000 -0.01408 -0.01408 0.87008 D8 2.88020 0.00068 0.00000 0.00954 0.00953 2.88972 D9 -0.00402 0.00028 0.00000 0.00376 0.00376 -0.00026 D10 -0.05940 0.00134 0.00000 0.01784 0.01784 -0.04156 D11 -2.94362 0.00094 0.00000 0.01206 0.01207 -2.93155 D12 -0.59629 0.00019 0.00000 0.00111 0.00110 -0.59519 D13 3.00528 -0.00034 0.00000 -0.00089 -0.00090 3.00438 D14 2.80394 -0.00020 0.00000 -0.00459 -0.00460 2.79934 D15 0.12232 -0.00072 0.00000 -0.00659 -0.00660 0.11572 D16 2.14062 -0.00032 0.00000 0.00230 0.00227 2.14289 D17 -1.43782 0.00021 0.00000 0.00416 0.00414 -1.43368 D18 -0.85034 -0.00030 0.00000 -0.01320 -0.01318 -0.86352 D19 -1.99484 0.00012 0.00000 0.00942 0.00941 -1.98543 D20 1.57007 0.00091 0.00000 0.01180 0.01178 1.58185 D21 -2.66256 -0.00048 0.00000 0.01069 0.01068 -2.65188 D22 0.00996 -0.00054 0.00000 0.00407 0.00407 0.01403 D23 0.03463 -0.00130 0.00000 0.00816 0.00816 0.04280 D24 2.70715 -0.00135 0.00000 0.00154 0.00156 2.70871 D25 -1.61711 0.00061 0.00000 0.00428 0.00432 -1.61279 D26 1.97319 0.00060 0.00000 0.01029 0.01031 1.98350 Item Value Threshold Converged? Maximum Force 0.001351 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.032549 0.001800 NO RMS Displacement 0.010196 0.001200 NO Predicted change in Energy=-4.141346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273950 1.511671 -0.415487 2 1 0 -0.983047 1.145970 -1.130610 3 1 0 -0.161032 2.579539 -0.393848 4 6 0 0.053791 0.760869 0.682222 5 1 0 0.482001 1.246581 1.539497 6 6 0 0.080291 -0.631936 0.625683 7 1 0 0.563451 -1.163699 1.424754 8 6 0 -0.220315 -1.307149 -0.528748 9 1 0 -0.955979 -0.932355 -1.210858 10 1 0 -0.069663 -2.369879 -0.579382 11 6 0 1.275019 0.867962 -1.869620 12 1 0 2.038403 1.401007 -1.341033 13 1 0 0.790857 1.422033 -2.652295 14 6 0 1.295898 -0.507232 -1.910259 15 1 0 0.862745 -1.026170 -2.744105 16 1 0 2.071994 -1.040012 -1.399787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071427 0.000000 3 H 1.074039 1.809322 0.000000 4 C 1.369702 2.123604 2.124061 0.000000 5 H 2.112747 3.047288 2.434767 1.074337 0.000000 6 C 2.409268 2.715917 3.378054 1.394204 2.127264 7 H 3.353406 3.775727 4.224218 2.124870 2.414385 8 C 2.821604 2.638520 3.889480 2.412111 3.360420 9 H 2.659143 2.080049 3.692268 2.733202 3.792097 10 H 3.890376 3.674141 4.953736 3.377642 4.227619 11 C 2.219948 2.392129 2.677618 2.831036 3.520555 12 H 2.493162 3.039487 2.669009 2.905516 3.277756 13 H 2.478943 2.353395 2.710441 3.478421 4.206816 14 C 2.962218 2.921390 3.735010 3.141953 3.954631 15 H 3.627007 3.275440 4.424134 3.948118 4.864115 16 H 3.603247 3.766198 4.370293 3.413368 4.049195 6 7 8 9 10 6 C 0.000000 7 H 1.074583 0.000000 8 C 1.370762 2.109748 0.000000 9 H 2.130021 3.051006 1.070956 0.000000 10 H 2.120168 2.423274 1.074548 1.802996 0.000000 11 C 3.146999 3.935337 2.960585 2.941506 3.735839 12 H 3.440208 4.050035 3.618801 3.798400 4.386756 13 H 3.933044 4.833224 3.602826 3.266852 4.406366 14 C 2.815005 3.477030 2.201667 2.396005 2.665603 15 H 3.481829 4.181851 2.481889 2.380632 2.713110 16 H 2.869833 3.204533 2.466729 3.035771 2.651095 11 12 13 14 15 11 C 0.000000 12 H 1.070652 0.000000 13 H 1.074239 1.810034 0.000000 14 C 1.375953 2.125255 2.127851 0.000000 15 H 2.126601 3.040061 2.450979 1.073414 0.000000 16 H 2.120442 2.441956 3.044956 1.070869 1.808222 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 -0.446153 1.408646 -0.494807 2 1 0 -0.140796 1.032715 -1.450521 3 1 0 -0.380059 2.474963 -0.384538 4 6 0 -1.300833 0.685143 0.293956 5 1 0 -1.855979 1.189147 1.063368 6 6 0 -1.283270 -0.708950 0.292338 7 1 0 -1.794437 -1.224359 1.084671 8 6 0 -0.411645 -1.412746 -0.497553 9 1 0 -0.123899 -1.047233 -1.462203 10 1 0 -0.332627 -2.478546 -0.385834 11 6 0 1.529425 0.701160 0.229573 12 1 0 1.420282 1.238196 1.149342 13 1 0 2.026240 1.239352 -0.556247 14 6 0 1.530840 -0.674792 0.230124 15 1 0 2.061797 -1.211259 -0.533096 16 1 0 1.409296 -1.203733 1.153276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4463796 3.6230070 2.3567906 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 227.5633577254 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= 5.70D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000351 -0.000219 -0.001752 Ang= -0.21 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=4724156. 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) = -231.603059186 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.000315955 -0.000728117 -0.000701233 2 1 0.000689650 0.000971802 -0.000280964 3 1 -0.000607233 0.000059530 0.000348986 4 6 -0.001492396 0.000299196 0.000719031 5 1 0.001283640 -0.000050510 -0.000604056 6 6 0.001092408 -0.000029988 -0.000659161 7 1 -0.001025222 -0.000091383 0.000544377 8 6 -0.000623941 -0.000881192 0.000522235 9 1 0.000365481 0.000639412 -0.000183642 10 1 0.000533431 0.000114202 -0.000214827 11 6 -0.001977244 0.000457898 0.000379021 12 1 -0.000283154 -0.000050917 0.000515477 13 1 0.000711851 -0.000674283 -0.000387144 14 6 0.001828074 -0.000090809 0.000499488 15 1 -0.001471417 0.000012879 0.000360354 16 1 0.000660115 0.000042278 -0.000857943 ------------------------------------------------------------------- Cartesian Forces: Max 0.001977244 RMS 0.000737358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001252476 RMS 0.000410862 Search for a saddle point. Step number 57 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19580 0.00999 0.01554 0.01854 0.02687 Eigenvalues --- 0.03030 0.03366 0.03538 0.03929 0.04363 Eigenvalues --- 0.04970 0.06296 0.07845 0.10119 0.10778 Eigenvalues --- 0.11235 0.11895 0.12054 0.12586 0.13189 Eigenvalues --- 0.14968 0.15734 0.17484 0.18833 0.19028 Eigenvalues --- 0.20676 0.27008 0.31508 0.37035 0.38861 Eigenvalues --- 0.39067 0.39380 0.39586 0.39828 0.39927 Eigenvalues --- 0.41808 0.43893 0.48366 0.55071 0.68852 Eigenvalues --- 0.70396 0.80168 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34545 -0.32047 -0.31088 -0.29516 -0.27914 R6 R14 R4 D12 D21 1 -0.26836 0.22773 -0.22402 -0.18070 0.17483 RFO step: Lambda0=1.446091996D-10 Lambda=-7.09910554D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00946007 RMS(Int)= 0.00005041 Iteration 2 RMS(Cart)= 0.00006399 RMS(Int)= 0.00000993 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000993 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02470 -0.00046 0.00000 -0.00006 -0.00006 2.02464 R2 2.02964 0.00000 0.00000 0.00003 0.00003 2.02967 R3 2.58836 0.00025 0.00000 0.00007 0.00007 2.58843 R4 4.44727 -0.00065 0.00000 0.01719 0.01719 4.46447 R5 2.03020 0.00001 0.00000 0.00011 0.00011 2.03031 R6 2.63466 0.00032 0.00000 0.00049 0.00050 2.63516 R7 2.03067 -0.00001 0.00000 -0.00012 -0.00012 2.03055 R8 2.59036 -0.00016 0.00000 -0.00028 -0.00028 2.59009 R9 2.02381 0.00002 0.00000 -0.00044 -0.00044 2.02337 R10 2.03060 -0.00003 0.00000 -0.00014 -0.00014 2.03046 R11 4.49874 -0.00011 0.00000 0.00328 0.00328 4.50202 R12 2.02324 0.00003 0.00000 -0.00002 -0.00002 2.02322 R13 2.03002 -0.00020 0.00000 0.00052 0.00052 2.03054 R14 2.60017 -0.00001 0.00000 0.00030 0.00029 2.60047 R15 2.02846 0.00035 0.00000 0.00053 0.00053 2.02899 R16 2.02365 0.00005 0.00000 0.00012 0.00012 2.02377 A1 2.00687 -0.00022 0.00000 -0.00176 -0.00177 2.00511 A2 2.10154 0.00039 0.00000 0.00159 0.00160 2.10314 A3 2.09867 -0.00029 0.00000 -0.00107 -0.00108 2.09759 A4 1.46326 0.00015 0.00000 0.00212 0.00213 1.46539 A5 2.07951 -0.00022 0.00000 -0.00105 -0.00106 2.07845 A6 2.11724 0.00038 0.00000 0.00049 0.00049 2.11772 A7 2.06739 -0.00024 0.00000 -0.00092 -0.00093 2.06646 A8 2.06321 0.00011 0.00000 0.00102 0.00101 2.06422 A9 2.12008 -0.00021 0.00000 -0.00108 -0.00109 2.11898 A10 2.07271 0.00016 0.00000 0.00151 0.00150 2.07421 A11 2.11140 -0.00061 0.00000 -0.00186 -0.00187 2.10954 A12 2.08990 0.00034 0.00000 0.00094 0.00095 2.09085 A13 1.99589 0.00039 0.00000 0.00179 0.00179 1.99768 A14 1.44207 0.00066 0.00000 -0.00376 -0.00375 1.43832 A15 2.00895 0.00004 0.00000 0.00027 0.00027 2.00922 A16 2.09596 -0.00005 0.00000 -0.00007 -0.00007 2.09589 A17 2.09534 -0.00025 0.00000 -0.00249 -0.00250 2.09284 A18 1.37772 0.00022 0.00000 -0.00317 -0.00320 1.37452 A19 2.09440 -0.00040 0.00000 -0.00002 -0.00001 2.09438 A20 2.08767 0.00028 0.00000 0.00018 0.00019 2.08786 A21 2.00670 0.00016 0.00000 -0.00022 -0.00022 2.00647 A22 1.35812 0.00040 0.00000 -0.00287 -0.00288 1.35523 D1 1.41760 0.00035 0.00000 0.00766 0.00768 1.42528 D2 -2.13217 -0.00005 0.00000 0.00420 0.00421 -2.12795 D3 -2.77869 -0.00025 0.00000 -0.00587 -0.00587 -2.78455 D4 0.57464 0.00021 0.00000 0.00234 0.00236 0.57700 D5 -0.06667 -0.00064 0.00000 -0.00963 -0.00962 -0.07629 D6 -2.99652 -0.00019 0.00000 -0.00141 -0.00140 -2.99793 D7 0.87008 -0.00069 0.00000 -0.01433 -0.01432 0.85576 D8 2.88972 0.00050 0.00000 0.01265 0.01264 2.90237 D9 -0.00026 0.00022 0.00000 0.00587 0.00587 0.00561 D10 -0.04156 0.00094 0.00000 0.02083 0.02083 -0.02074 D11 -2.93155 0.00067 0.00000 0.01405 0.01405 -2.91750 D12 -0.59519 0.00017 0.00000 0.00395 0.00394 -0.59125 D13 3.00438 -0.00025 0.00000 0.00130 0.00129 3.00567 D14 2.79934 -0.00010 0.00000 -0.00279 -0.00280 2.79654 D15 0.11572 -0.00052 0.00000 -0.00545 -0.00545 0.11027 D16 2.14289 -0.00026 0.00000 0.00193 0.00191 2.14480 D17 -1.43368 0.00014 0.00000 0.00430 0.00429 -1.42939 D18 -0.86352 -0.00016 0.00000 -0.01309 -0.01309 -0.87661 D19 -1.98543 -0.00006 0.00000 0.00685 0.00685 -1.97859 D20 1.58185 0.00058 0.00000 0.01239 0.01237 1.59422 D21 -2.65188 -0.00060 0.00000 0.00354 0.00353 -2.64835 D22 0.01403 -0.00047 0.00000 0.00335 0.00335 0.01738 D23 0.04280 -0.00125 0.00000 -0.00223 -0.00223 0.04057 D24 2.70871 -0.00112 0.00000 -0.00242 -0.00240 2.70631 D25 -1.61279 0.00059 0.00000 0.00898 0.00901 -1.60379 D26 1.98350 0.00043 0.00000 0.00905 0.00907 1.99257 Item Value Threshold Converged? Maximum Force 0.001252 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.026626 0.001800 NO RMS Displacement 0.009477 0.001200 NO Predicted change in Energy=-3.556077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274658 1.512324 -0.412329 2 1 0 -0.989174 1.151853 -1.124660 3 1 0 -0.159730 2.579940 -0.388112 4 6 0 0.055920 0.759079 0.682900 5 1 0 0.496091 1.242308 1.535578 6 6 0 0.078795 -0.633993 0.624891 7 1 0 0.553464 -1.169036 1.426770 8 6 0 -0.222027 -1.305786 -0.531303 9 1 0 -0.953111 -0.924038 -1.214116 10 1 0 -0.075912 -2.368946 -0.584533 11 6 0 1.270265 0.867518 -1.872938 12 1 0 2.030069 1.408894 -1.347691 13 1 0 0.785420 1.411827 -2.662387 14 6 0 1.301209 -0.507840 -1.906246 15 1 0 0.874135 -1.034414 -2.738802 16 1 0 2.079707 -1.032487 -1.390899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071395 0.000000 3 H 1.074057 1.808290 0.000000 4 C 1.369739 2.124562 2.123465 0.000000 5 H 2.112181 3.048124 2.433094 1.074394 0.000000 6 C 2.409861 2.718589 3.378229 1.394467 2.126968 7 H 3.355259 3.778366 4.225785 2.125681 2.414479 8 C 2.821112 2.642078 3.888863 2.411475 3.358642 9 H 2.653115 2.078130 3.686407 2.729413 3.788676 10 H 3.890169 3.677202 4.953492 3.377619 4.226490 11 C 2.221698 2.397046 2.679922 2.831730 3.515366 12 H 2.489451 3.038361 2.662209 2.905653 3.270181 13 H 2.489303 2.362494 2.725826 3.485570 4.211338 14 C 2.965841 2.934504 3.738109 3.139985 3.944286 15 H 3.635667 3.295017 4.433754 3.948941 4.857645 16 H 3.602319 3.776275 4.366954 3.406767 4.030733 6 7 8 9 10 6 C 0.000000 7 H 1.074519 0.000000 8 C 1.370615 2.110483 0.000000 9 H 2.128592 3.050258 1.070724 0.000000 10 H 2.120543 2.425126 1.074473 1.803778 0.000000 11 C 3.148536 3.943276 2.958068 2.930379 3.734552 12 H 3.445567 4.064937 3.620485 3.789430 4.391997 13 H 3.935847 4.841060 3.597484 3.252114 4.399275 14 C 2.813693 3.479267 2.201689 2.394624 2.665915 15 H 3.479559 4.180065 2.479569 2.382368 2.706370 16 H 2.868075 3.207386 2.472160 3.039901 2.661398 11 12 13 14 15 11 C 0.000000 12 H 1.070642 0.000000 13 H 1.074513 1.810411 0.000000 14 C 1.376109 2.125345 2.126713 0.000000 15 H 2.126966 3.039922 2.449041 1.073695 0.000000 16 H 2.120749 2.442268 3.044097 1.070932 1.808383 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 -0.450432 1.409652 -0.492877 2 1 0 -0.149868 1.039983 -1.452508 3 1 0 -0.386589 2.475743 -0.378977 4 6 0 -1.300816 0.682369 0.297119 5 1 0 -1.846689 1.182625 1.075636 6 6 0 -1.282425 -0.711961 0.290688 7 1 0 -1.799331 -1.231390 1.076560 8 6 0 -0.408906 -1.411142 -0.500951 9 1 0 -0.118884 -1.037896 -1.461693 10 1 0 -0.328708 -2.477384 -0.395175 11 6 0 1.529897 0.702130 0.223820 12 1 0 1.422244 1.246762 1.139276 13 1 0 2.031412 1.231313 -0.565500 14 6 0 1.530474 -0.673927 0.235768 15 1 0 2.062973 -1.217138 -0.521985 16 1 0 1.406688 -1.195341 1.162967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455108 3.6216943 2.3569436 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 227.5440620432 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= 5.70D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000379 -0.000157 -0.000564 Ang= -0.08 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=4724156. 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) = -231.603107711 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.000306481 -0.000512321 -0.000614241 2 1 0.000732800 0.000690557 -0.000315781 3 1 -0.000363817 0.000053401 0.000245636 4 6 -0.000964821 0.000121923 0.000380097 5 1 0.000695953 -0.000034434 -0.000341625 6 6 0.000694190 0.000215213 -0.000344335 7 1 -0.000569798 -0.000039325 0.000290688 8 6 -0.000472974 -0.000833000 0.000577384 9 1 0.000301372 0.000411185 -0.000401502 10 1 0.000405421 0.000070436 -0.000180158 11 6 -0.001598943 0.000317500 0.000045651 12 1 -0.000235318 -0.000066723 0.000427736 13 1 0.000448621 -0.000512962 0.000089301 14 6 0.001501609 -0.000015342 0.000350264 15 1 -0.001336044 0.000145307 0.000466326 16 1 0.000455268 -0.000011414 -0.000675441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001598943 RMS 0.000560994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001029789 RMS 0.000317359 Search for a saddle point. Step number 58 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19589 0.00978 0.01656 0.01920 0.02654 Eigenvalues --- 0.03019 0.03347 0.03553 0.03903 0.04226 Eigenvalues --- 0.04970 0.06243 0.07499 0.09966 0.10774 Eigenvalues --- 0.11200 0.11894 0.12054 0.12556 0.13189 Eigenvalues --- 0.14900 0.15718 0.17455 0.18786 0.18957 Eigenvalues --- 0.20565 0.26822 0.30166 0.36972 0.38860 Eigenvalues --- 0.39067 0.39379 0.39587 0.39827 0.39923 Eigenvalues --- 0.41816 0.43669 0.48165 0.54881 0.68843 Eigenvalues --- 0.70326 0.80148 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34664 -0.31891 -0.31240 -0.29475 -0.27798 R6 R14 R4 D12 D21 1 -0.26835 0.22754 -0.22267 -0.17983 0.17576 RFO step: Lambda0=1.355692378D-09 Lambda=-5.09177747D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00423854 RMS(Int)= 0.00001487 Iteration 2 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02464 -0.00040 0.00000 -0.00001 -0.00001 2.02464 R2 2.02967 0.00002 0.00000 0.00009 0.00009 2.02976 R3 2.58843 0.00013 0.00000 0.00015 0.00015 2.58859 R4 4.46447 -0.00081 0.00000 0.01658 0.01658 4.48104 R5 2.03031 0.00000 0.00000 0.00008 0.00008 2.03039 R6 2.63516 0.00013 0.00000 -0.00032 -0.00032 2.63484 R7 2.03055 -0.00002 0.00000 -0.00006 -0.00006 2.03049 R8 2.59009 -0.00001 0.00000 -0.00002 -0.00002 2.59007 R9 2.02337 0.00022 0.00000 0.00008 0.00008 2.02346 R10 2.03046 -0.00001 0.00000 -0.00008 -0.00008 2.03038 R11 4.50202 -0.00024 0.00000 -0.02435 -0.02434 4.47768 R12 2.02322 0.00001 0.00000 0.00006 0.00006 2.02328 R13 2.03054 -0.00031 0.00000 -0.00011 -0.00011 2.03043 R14 2.60047 -0.00006 0.00000 0.00004 0.00004 2.60051 R15 2.02899 0.00019 0.00000 -0.00030 -0.00030 2.02869 R16 2.02377 0.00001 0.00000 -0.00010 -0.00010 2.02367 A1 2.00511 -0.00014 0.00000 -0.00100 -0.00101 2.00410 A2 2.10314 0.00026 0.00000 0.00013 0.00013 2.10326 A3 2.09759 -0.00023 0.00000 -0.00112 -0.00113 2.09646 A4 1.46539 0.00008 0.00000 -0.00323 -0.00323 1.46215 A5 2.07845 -0.00020 0.00000 -0.00087 -0.00088 2.07757 A6 2.11772 0.00036 0.00000 0.00077 0.00078 2.11850 A7 2.06646 -0.00021 0.00000 -0.00108 -0.00109 2.06537 A8 2.06422 0.00002 0.00000 -0.00003 -0.00004 2.06418 A9 2.11898 -0.00006 0.00000 0.00094 0.00095 2.11993 A10 2.07421 0.00007 0.00000 0.00019 0.00018 2.07439 A11 2.10954 -0.00051 0.00000 0.00098 0.00098 2.11052 A12 2.09085 0.00032 0.00000 0.00093 0.00092 2.09177 A13 1.99768 0.00030 0.00000 0.00098 0.00097 1.99865 A14 1.43832 0.00062 0.00000 0.00679 0.00680 1.44512 A15 2.00922 0.00002 0.00000 -0.00032 -0.00032 2.00890 A16 2.09589 -0.00006 0.00000 -0.00085 -0.00085 2.09504 A17 2.09284 -0.00016 0.00000 -0.00163 -0.00165 2.09119 A18 1.37452 0.00022 0.00000 -0.00352 -0.00353 1.37099 A19 2.09438 -0.00026 0.00000 0.00006 0.00005 2.09443 A20 2.08786 0.00023 0.00000 0.00162 0.00162 2.08948 A21 2.00647 0.00007 0.00000 0.00053 0.00053 2.00700 A22 1.35523 0.00039 0.00000 0.00454 0.00454 1.35978 D1 1.42528 0.00024 0.00000 0.00508 0.00508 1.43036 D2 -2.12795 -0.00009 0.00000 -0.00024 -0.00024 -2.12819 D3 -2.78455 -0.00008 0.00000 -0.00100 -0.00100 -2.78555 D4 0.57700 0.00022 0.00000 0.00536 0.00536 0.58235 D5 -0.07629 -0.00040 0.00000 -0.00655 -0.00655 -0.08284 D6 -2.99793 -0.00010 0.00000 -0.00019 -0.00019 -2.99812 D7 0.85576 -0.00033 0.00000 -0.00586 -0.00585 0.84991 D8 2.90237 0.00021 0.00000 0.00792 0.00792 2.91029 D9 0.00561 0.00007 0.00000 0.00276 0.00276 0.00837 D10 -0.02074 0.00051 0.00000 0.01421 0.01421 -0.00653 D11 -2.91750 0.00037 0.00000 0.00905 0.00905 -2.90845 D12 -0.59125 0.00009 0.00000 0.00665 0.00665 -0.58460 D13 3.00567 -0.00025 0.00000 -0.00090 -0.00090 3.00476 D14 2.79654 -0.00004 0.00000 0.00149 0.00149 2.79803 D15 0.11027 -0.00038 0.00000 -0.00606 -0.00606 0.10421 D16 2.14480 -0.00030 0.00000 -0.00325 -0.00325 2.14155 D17 -1.42939 0.00005 0.00000 0.00391 0.00391 -1.42548 D18 -0.87661 0.00007 0.00000 -0.00298 -0.00299 -0.87960 D19 -1.97859 -0.00010 0.00000 0.00038 0.00038 -1.97821 D20 1.59422 0.00039 0.00000 0.00725 0.00725 1.60147 D21 -2.64835 -0.00053 0.00000 -0.00582 -0.00582 -2.65417 D22 0.01738 -0.00040 0.00000 -0.00045 -0.00045 0.01693 D23 0.04057 -0.00103 0.00000 -0.01292 -0.01292 0.02765 D24 2.70631 -0.00090 0.00000 -0.00755 -0.00755 2.69875 D25 -1.60379 0.00035 0.00000 0.00579 0.00579 -1.59799 D26 1.99257 0.00018 0.00000 0.00037 0.00037 1.99294 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000317 0.000300 NO Maximum Displacement 0.013474 0.001800 NO RMS Displacement 0.004241 0.001200 NO Predicted change in Energy=-2.550165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.275127 1.512849 -0.411973 2 1 0 -0.994219 1.155646 -1.121334 3 1 0 -0.159030 2.580347 -0.386058 4 6 0 0.055859 0.758665 0.682587 5 1 0 0.502626 1.240943 1.532420 6 6 0 0.077807 -0.634262 0.624817 7 1 0 0.546334 -1.169661 1.430023 8 6 0 -0.221175 -1.307116 -0.531227 9 1 0 -0.946276 -0.923452 -1.219393 10 1 0 -0.075026 -2.370239 -0.584277 11 6 0 1.268181 0.867879 -1.872812 12 1 0 2.027402 1.410547 -1.347994 13 1 0 0.786769 1.409394 -2.666195 14 6 0 1.302550 -0.507429 -1.905720 15 1 0 0.871555 -1.035476 -2.735111 16 1 0 2.082235 -1.031434 -1.391631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071392 0.000000 3 H 1.074105 1.807746 0.000000 4 C 1.369820 2.124710 2.122900 0.000000 5 H 2.111753 3.047989 2.431533 1.074435 0.000000 6 C 2.410307 2.720672 3.378116 1.394297 2.126172 7 H 3.356130 3.780183 4.225902 2.125481 2.413174 8 C 2.823000 2.647832 3.890668 2.411958 3.357846 9 H 2.652909 2.081961 3.686571 2.729710 3.788984 10 H 3.892056 3.683098 4.955264 3.378182 4.225485 11 C 2.220774 2.401246 2.679536 2.830497 3.510108 12 H 2.487618 3.040813 2.659743 2.904340 3.263509 13 H 2.493961 2.371266 2.732158 3.488842 4.211589 14 C 2.966794 2.942146 3.738976 3.139517 3.939225 15 H 3.633980 3.299455 4.433320 3.945245 4.850775 16 H 3.604201 3.784303 4.367998 3.407790 4.026032 6 7 8 9 10 6 C 0.000000 7 H 1.074489 0.000000 8 C 1.370606 2.110561 0.000000 9 H 2.129199 3.050887 1.070767 0.000000 10 H 2.121057 2.425877 1.074432 1.804340 0.000000 11 C 3.148264 3.947322 2.957809 2.922267 3.734961 12 H 3.445888 4.070432 3.620621 3.782439 4.392927 13 H 3.938263 4.846477 3.599092 3.246360 4.400306 14 C 2.814197 3.483906 2.202378 2.387748 2.667206 15 H 3.475648 4.179966 2.474864 2.369485 2.702534 16 H 2.870808 3.215561 2.474266 3.035326 2.664206 11 12 13 14 15 11 C 0.000000 12 H 1.070672 0.000000 13 H 1.074455 1.810201 0.000000 14 C 1.376131 2.124876 2.125691 0.000000 15 H 2.126884 3.040248 2.447311 1.073536 0.000000 16 H 2.121700 2.442986 3.043089 1.070878 1.808508 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 -0.449590 1.410863 -0.492434 2 1 0 -0.153900 1.044783 -1.454949 3 1 0 -0.385842 2.476761 -0.376253 4 6 0 -1.299878 0.682987 0.297258 5 1 0 -1.839880 1.182229 1.080562 6 6 0 -1.283291 -0.711189 0.289498 7 1 0 -1.806429 -1.230695 1.071142 8 6 0 -0.409656 -1.411843 -0.500697 9 1 0 -0.111732 -1.036748 -1.458343 10 1 0 -0.330507 -2.478157 -0.395273 11 6 0 1.529573 0.701211 0.222507 12 1 0 1.422493 1.246819 1.137484 13 1 0 2.036544 1.227361 -0.565275 14 6 0 1.530183 -0.674843 0.237086 15 1 0 2.057621 -1.219493 -0.522944 16 1 0 1.407587 -1.195972 1.164541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4434822 3.6228580 2.3564101 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 227.5366209917 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= 5.71D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000098 0.000049 0.000346 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603142994 A.U. after 10 cycles NFock= 10 Conv=0.72D-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 0.000129216 -0.000423099 -0.000479574 2 1 0.000831147 0.000490258 -0.000482097 3 1 -0.000214815 0.000031744 0.000133637 4 6 -0.000490334 0.000196615 0.000183279 5 1 0.000349705 -0.000013874 -0.000170393 6 6 0.000250915 -0.000056251 -0.000183663 7 1 -0.000288457 -0.000039924 0.000138512 8 6 -0.000310651 -0.000360854 0.000374901 9 1 0.000072106 0.000231809 -0.000050972 10 1 0.000286779 0.000054992 -0.000100404 11 6 -0.001081835 0.000150295 -0.000112105 12 1 -0.000184884 -0.000061846 0.000356272 13 1 0.000042499 -0.000328420 0.000344874 14 6 0.001199084 -0.000050611 0.000430742 15 1 -0.000981137 0.000169835 0.000160571 16 1 0.000390662 0.000009331 -0.000543580 ------------------------------------------------------------------- Cartesian Forces: Max 0.001199084 RMS 0.000396255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000936588 RMS 0.000262050 Search for a saddle point. Step number 59 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19594 0.00973 0.01451 0.02033 0.02594 Eigenvalues --- 0.03013 0.03349 0.03547 0.03896 0.04163 Eigenvalues --- 0.04982 0.06215 0.07340 0.09875 0.10779 Eigenvalues --- 0.11185 0.11899 0.12056 0.12552 0.13193 Eigenvalues --- 0.14857 0.15709 0.17444 0.18737 0.18930 Eigenvalues --- 0.20499 0.26660 0.29478 0.36943 0.38860 Eigenvalues --- 0.39067 0.39378 0.39587 0.39827 0.39922 Eigenvalues --- 0.41828 0.43552 0.48066 0.54791 0.68834 Eigenvalues --- 0.70295 0.80145 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34611 -0.31799 -0.31302 -0.29468 -0.27633 R6 R14 R4 D12 D21 1 -0.26832 0.22742 -0.22634 -0.18022 0.17622 RFO step: Lambda0=1.294482692D-08 Lambda=-3.74645971D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00402596 RMS(Int)= 0.00001657 Iteration 2 RMS(Cart)= 0.00001561 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000349 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02464 -0.00035 0.00000 -0.00009 -0.00009 2.02455 R2 2.02976 0.00001 0.00000 0.00010 0.00010 2.02987 R3 2.58859 0.00012 0.00000 0.00026 0.00026 2.58884 R4 4.48104 -0.00094 0.00000 -0.00514 -0.00514 4.47590 R5 2.03039 0.00000 0.00000 0.00002 0.00002 2.03041 R6 2.63484 0.00017 0.00000 0.00009 0.00008 2.63492 R7 2.03049 0.00000 0.00000 -0.00003 -0.00003 2.03046 R8 2.59007 -0.00016 0.00000 -0.00051 -0.00051 2.58956 R9 2.02346 0.00004 0.00000 -0.00063 -0.00063 2.02282 R10 2.03038 -0.00001 0.00000 -0.00006 -0.00006 2.03032 R11 4.47768 0.00005 0.00000 -0.03226 -0.03226 4.44542 R12 2.02328 0.00001 0.00000 0.00011 0.00011 2.02338 R13 2.03043 -0.00021 0.00000 -0.00001 -0.00001 2.03041 R14 2.60051 -0.00013 0.00000 0.00005 0.00005 2.60056 R15 2.02869 0.00019 0.00000 -0.00008 -0.00008 2.02861 R16 2.02367 0.00002 0.00000 -0.00008 -0.00008 2.02359 A1 2.00410 -0.00013 0.00000 -0.00115 -0.00115 2.00295 A2 2.10326 0.00025 0.00000 0.00078 0.00077 2.10404 A3 2.09646 -0.00019 0.00000 -0.00083 -0.00083 2.09563 A4 1.46215 0.00006 0.00000 -0.00157 -0.00158 1.46058 A5 2.07757 -0.00013 0.00000 -0.00019 -0.00019 2.07738 A6 2.11850 0.00022 0.00000 -0.00030 -0.00030 2.11820 A7 2.06537 -0.00012 0.00000 -0.00009 -0.00009 2.06528 A8 2.06418 0.00008 0.00000 0.00043 0.00042 2.06460 A9 2.11993 -0.00015 0.00000 -0.00011 -0.00011 2.11982 A10 2.07439 0.00008 0.00000 0.00041 0.00040 2.07479 A11 2.11052 -0.00043 0.00000 0.00081 0.00081 2.11132 A12 2.09177 0.00022 0.00000 0.00047 0.00046 2.09223 A13 1.99865 0.00026 0.00000 0.00067 0.00066 1.99931 A14 1.44512 0.00052 0.00000 0.00885 0.00885 1.45397 A15 2.00890 0.00002 0.00000 -0.00008 -0.00008 2.00882 A16 2.09504 -0.00002 0.00000 -0.00042 -0.00042 2.09462 A17 2.09119 -0.00014 0.00000 -0.00103 -0.00103 2.09016 A18 1.37099 0.00033 0.00000 0.00093 0.00093 1.37193 A19 2.09443 -0.00029 0.00000 -0.00053 -0.00054 2.09389 A20 2.08948 0.00020 0.00000 0.00170 0.00169 2.09117 A21 2.00700 0.00012 0.00000 0.00199 0.00198 2.00899 A22 1.35978 0.00035 0.00000 0.00792 0.00793 1.36770 D1 1.43036 0.00007 0.00000 0.00014 0.00014 1.43051 D2 -2.12819 -0.00015 0.00000 -0.00307 -0.00307 -2.13126 D3 -2.78555 -0.00004 0.00000 0.00000 0.00000 -2.78555 D4 0.58235 0.00011 0.00000 0.00294 0.00294 0.58529 D5 -0.08284 -0.00025 0.00000 -0.00343 -0.00343 -0.08626 D6 -2.99812 -0.00009 0.00000 -0.00049 -0.00049 -2.99861 D7 0.84991 -0.00014 0.00000 -0.00087 -0.00087 0.84904 D8 2.91029 0.00006 0.00000 0.00407 0.00407 2.91435 D9 0.00837 0.00002 0.00000 0.00057 0.00057 0.00894 D10 -0.00653 0.00022 0.00000 0.00700 0.00700 0.00047 D11 -2.90845 0.00017 0.00000 0.00350 0.00350 -2.90494 D12 -0.58460 -0.00001 0.00000 0.00531 0.00531 -0.57929 D13 3.00476 -0.00019 0.00000 0.00014 0.00014 3.00491 D14 2.79803 -0.00005 0.00000 0.00179 0.00179 2.79982 D15 0.10421 -0.00023 0.00000 -0.00337 -0.00337 0.10084 D16 2.14155 -0.00013 0.00000 -0.00213 -0.00213 2.13942 D17 -1.42548 0.00004 0.00000 0.00272 0.00273 -1.42275 D18 -0.87960 0.00018 0.00000 0.00072 0.00071 -0.87889 D19 -1.97821 -0.00019 0.00000 -0.00314 -0.00314 -1.98135 D20 1.60147 0.00013 0.00000 0.00052 0.00052 1.60199 D21 -2.65417 -0.00048 0.00000 -0.00875 -0.00875 -2.66293 D22 0.01693 -0.00038 0.00000 -0.00066 -0.00066 0.01627 D23 0.02765 -0.00080 0.00000 -0.01252 -0.01252 0.01513 D24 2.69875 -0.00070 0.00000 -0.00442 -0.00442 2.69433 D25 -1.59799 0.00030 0.00000 0.00622 0.00622 -1.59178 D26 1.99294 0.00017 0.00000 -0.00147 -0.00148 1.99146 Item Value Threshold Converged? Maximum Force 0.000937 0.000450 NO RMS Force 0.000262 0.000300 YES Maximum Displacement 0.017427 0.001800 NO RMS Displacement 0.004025 0.001200 NO Predicted change in Energy=-1.875695D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274356 1.511629 -0.413469 2 1 0 -0.994082 1.155447 -1.122633 3 1 0 -0.158603 2.579217 -0.387497 4 6 0 0.055004 0.758581 0.682535 5 1 0 0.502798 1.241565 1.531439 6 6 0 0.077177 -0.634431 0.625863 7 1 0 0.540971 -1.169686 1.433881 8 6 0 -0.219176 -1.307913 -0.530170 9 1 0 -0.938898 -0.923088 -1.222800 10 1 0 -0.073157 -2.371050 -0.582631 11 6 0 1.267905 0.868578 -1.870986 12 1 0 2.028801 1.410379 -1.347584 13 1 0 0.786198 1.410470 -2.663925 14 6 0 1.303073 -0.506666 -1.906676 15 1 0 0.862333 -1.033153 -2.731872 16 1 0 2.084475 -1.032677 -1.397352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071347 0.000000 3 H 1.074159 1.807088 0.000000 4 C 1.369957 2.125256 2.122571 0.000000 5 H 2.111769 3.048305 2.430860 1.074445 0.000000 6 C 2.410261 2.721856 3.377873 1.394341 2.126166 7 H 3.356622 3.781322 4.226239 2.125771 2.413525 8 C 2.822495 2.649459 3.890219 2.411686 3.357278 9 H 2.650373 2.081679 3.684119 2.728764 3.788145 10 H 3.891566 3.684547 4.954848 3.378115 4.225162 11 C 2.217304 2.399773 2.676182 2.829080 3.507278 12 H 2.487439 3.041942 2.659452 2.905529 3.262814 13 H 2.489891 2.368546 2.727772 3.486889 4.208315 14 C 2.965040 2.941813 3.737255 3.140468 3.939211 15 H 3.625323 3.290273 4.425790 3.939577 4.845558 16 H 3.606328 3.786934 4.370009 3.413691 4.031339 6 7 8 9 10 6 C 0.000000 7 H 1.074474 0.000000 8 C 1.370335 2.110552 0.000000 9 H 2.129152 3.051030 1.070433 0.000000 10 H 2.121062 2.426263 1.074399 1.804416 0.000000 11 C 3.148194 3.950329 2.957417 2.915509 3.735438 12 H 3.447401 4.075159 3.620867 3.777284 4.393470 13 H 3.937897 4.848644 3.599068 3.240106 4.401155 14 C 2.816541 3.489946 2.203181 2.380657 2.668901 15 H 3.471287 4.180361 2.468328 2.352413 2.698953 16 H 2.877715 3.227547 2.476806 3.030390 2.666531 11 12 13 14 15 11 C 0.000000 12 H 1.070728 0.000000 13 H 1.074449 1.810197 0.000000 14 C 1.376157 2.124694 2.125087 0.000000 15 H 2.126546 3.041011 2.445753 1.073494 0.000000 16 H 2.122707 2.444196 3.042811 1.070835 1.809580 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 -0.442773 1.411382 -0.492374 2 1 0 -0.148593 1.045545 -1.455392 3 1 0 -0.375478 2.477116 -0.376181 4 6 0 -1.297793 0.687527 0.296142 5 1 0 -1.834880 1.189133 1.079953 6 6 0 -1.287025 -0.706753 0.288718 7 1 0 -1.816816 -1.224290 1.067160 8 6 0 -0.414546 -1.410964 -0.499117 9 1 0 -0.108629 -1.035749 -1.453818 10 1 0 -0.339785 -2.477572 -0.393803 11 6 0 1.530338 0.696574 0.223394 12 1 0 1.426975 1.241380 1.139342 13 1 0 2.038830 1.221525 -0.564199 14 6 0 1.528910 -0.679514 0.237067 15 1 0 2.046498 -1.223974 -0.529781 16 1 0 1.409213 -1.202630 1.163733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4458358 3.6239004 2.3565558 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 227.5651539061 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= 5.70D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000025 0.000186 0.001726 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603169016 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.000096593 -0.000174601 -0.000321588 2 1 0.000765456 0.000341369 -0.000437374 3 1 -0.000142975 0.000024415 0.000095829 4 6 -0.000280836 0.000063484 0.000034029 5 1 0.000191414 -0.000007056 -0.000103100 6 6 0.000062396 0.000087571 0.000020604 7 1 -0.000149750 -0.000022304 0.000058619 8 6 -0.000067077 -0.000370839 0.000263450 9 1 -0.000355562 0.000160218 0.000123424 10 1 0.000231974 0.000035903 -0.000094812 11 6 -0.000803729 0.000066912 -0.000272921 12 1 -0.000160927 -0.000063850 0.000319988 13 1 -0.000013978 -0.000258686 0.000409719 14 6 0.000684742 -0.000049850 0.000513480 15 1 -0.000391148 0.000169663 -0.000100995 16 1 0.000333406 -0.000002349 -0.000508351 ------------------------------------------------------------------- Cartesian Forces: Max 0.000803729 RMS 0.000291142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000844863 RMS 0.000212514 Search for a saddle point. Step number 60 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.19592 0.00984 0.01261 0.02221 0.02524 Eigenvalues --- 0.03008 0.03353 0.03563 0.03894 0.04138 Eigenvalues --- 0.04983 0.06192 0.07182 0.09754 0.10784 Eigenvalues --- 0.11172 0.11912 0.12061 0.12543 0.13199 Eigenvalues --- 0.14804 0.15702 0.17434 0.18664 0.18912 Eigenvalues --- 0.20411 0.26395 0.28805 0.36919 0.38860 Eigenvalues --- 0.39067 0.39377 0.39587 0.39827 0.39921 Eigenvalues --- 0.41836 0.43436 0.47960 0.54703 0.68822 Eigenvalues --- 0.70266 0.80154 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34602 -0.31698 -0.31291 -0.29525 -0.27689 R6 R4 R14 D12 D21 1 -0.26815 -0.22747 0.22720 -0.17957 0.17630 RFO step: Lambda0=3.985256916D-09 Lambda=-2.91777563D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00421062 RMS(Int)= 0.00001085 Iteration 2 RMS(Cart)= 0.00001198 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02455 -0.00026 0.00000 -0.00053 -0.00053 2.02403 R2 2.02987 0.00001 0.00000 0.00012 0.00012 2.02998 R3 2.58884 0.00008 0.00000 -0.00006 -0.00006 2.58879 R4 4.47590 -0.00084 0.00000 -0.02813 -0.02813 4.44777 R5 2.03041 0.00000 0.00000 0.00002 0.00002 2.03043 R6 2.63492 0.00010 0.00000 -0.00012 -0.00012 2.63481 R7 2.03046 -0.00001 0.00000 -0.00002 -0.00002 2.03045 R8 2.58956 0.00000 0.00000 -0.00022 -0.00022 2.58934 R9 2.02282 0.00018 0.00000 0.00026 0.00026 2.02309 R10 2.03032 0.00000 0.00000 -0.00006 -0.00006 2.03026 R11 4.44542 0.00033 0.00000 -0.01999 -0.01998 4.42543 R12 2.02338 0.00001 0.00000 0.00005 0.00005 2.02343 R13 2.03041 -0.00021 0.00000 -0.00065 -0.00065 2.02976 R14 2.60056 -0.00011 0.00000 -0.00028 -0.00028 2.60028 R15 2.02861 0.00010 0.00000 -0.00034 -0.00034 2.02827 R16 2.02359 0.00000 0.00000 -0.00007 -0.00007 2.02352 A1 2.00295 -0.00008 0.00000 -0.00091 -0.00091 2.00204 A2 2.10404 0.00017 0.00000 0.00183 0.00183 2.10587 A3 2.09563 -0.00012 0.00000 -0.00079 -0.00079 2.09485 A4 1.46058 0.00005 0.00000 0.00494 0.00494 1.46552 A5 2.07738 -0.00014 0.00000 -0.00086 -0.00086 2.07652 A6 2.11820 0.00024 0.00000 0.00097 0.00097 2.11916 A7 2.06528 -0.00012 0.00000 -0.00077 -0.00077 2.06451 A8 2.06460 0.00002 0.00000 -0.00029 -0.00029 2.06431 A9 2.11982 -0.00006 0.00000 0.00083 0.00083 2.12065 A10 2.07479 0.00004 0.00000 0.00004 0.00004 2.07483 A11 2.11132 -0.00039 0.00000 0.00034 0.00034 2.11166 A12 2.09223 0.00021 0.00000 0.00069 0.00069 2.09292 A13 1.99931 0.00020 0.00000 0.00061 0.00061 1.99992 A14 1.45397 0.00034 0.00000 0.00571 0.00571 1.45968 A15 2.00882 0.00003 0.00000 0.00100 0.00100 2.00982 A16 2.09462 -0.00006 0.00000 0.00008 0.00008 2.09470 A17 2.09016 -0.00008 0.00000 -0.00082 -0.00082 2.08934 A18 1.37193 0.00025 0.00000 0.00534 0.00534 1.37726 A19 2.09389 -0.00020 0.00000 -0.00053 -0.00054 2.09335 A20 2.09117 0.00014 0.00000 0.00134 0.00134 2.09251 A21 2.00899 0.00003 0.00000 0.00077 0.00077 2.00976 A22 1.36770 0.00019 0.00000 0.00621 0.00621 1.37391 D1 1.43051 0.00007 0.00000 -0.00120 -0.00120 1.42931 D2 -2.13126 -0.00006 0.00000 -0.00111 -0.00111 -2.13237 D3 -2.78555 -0.00004 0.00000 -0.00330 -0.00330 -2.78885 D4 0.58529 0.00008 0.00000 0.00013 0.00013 0.58543 D5 -0.08626 -0.00016 0.00000 -0.00319 -0.00319 -0.08946 D6 -2.99861 -0.00004 0.00000 0.00024 0.00024 -2.99837 D7 0.84904 0.00002 0.00000 -0.00113 -0.00112 0.84792 D8 2.91435 -0.00005 0.00000 0.00005 0.00005 2.91440 D9 0.00894 -0.00003 0.00000 -0.00279 -0.00279 0.00615 D10 0.00047 0.00007 0.00000 0.00348 0.00348 0.00394 D11 -2.90494 0.00009 0.00000 0.00063 0.00063 -2.90431 D12 -0.57929 -0.00010 0.00000 0.00253 0.00253 -0.57676 D13 3.00491 -0.00020 0.00000 -0.00193 -0.00193 3.00298 D14 2.79982 -0.00008 0.00000 -0.00029 -0.00029 2.79953 D15 0.10084 -0.00018 0.00000 -0.00475 -0.00475 0.09609 D16 2.13942 -0.00012 0.00000 -0.00213 -0.00213 2.13729 D17 -1.42275 -0.00001 0.00000 0.00213 0.00213 -1.42063 D18 -0.87889 0.00026 0.00000 0.00206 0.00206 -0.87683 D19 -1.98135 -0.00010 0.00000 -0.00087 -0.00087 -1.98223 D20 1.60199 0.00015 0.00000 -0.00154 -0.00154 1.60045 D21 -2.66293 -0.00033 0.00000 -0.00414 -0.00414 -2.66707 D22 0.01627 -0.00037 0.00000 -0.00009 -0.00009 0.01618 D23 0.01513 -0.00056 0.00000 -0.00323 -0.00323 0.01190 D24 2.69433 -0.00060 0.00000 0.00082 0.00082 2.69515 D25 -1.59178 0.00011 0.00000 0.00332 0.00331 -1.58846 D26 1.99146 0.00012 0.00000 -0.00072 -0.00072 1.99074 Item Value Threshold Converged? Maximum Force 0.000845 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.012813 0.001800 NO RMS Displacement 0.004210 0.001200 NO Predicted change in Energy=-1.461044D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271945 1.511852 -0.414643 2 1 0 -0.988232 1.157543 -1.127794 3 1 0 -0.156086 2.579450 -0.387037 4 6 0 0.052961 0.758472 0.682423 5 1 0 0.499926 1.241518 1.531744 6 6 0 0.076108 -0.634496 0.626593 7 1 0 0.536755 -1.168806 1.437021 8 6 0 -0.217912 -1.309766 -0.528855 9 1 0 -0.935281 -0.925599 -1.224500 10 1 0 -0.069470 -2.372555 -0.580914 11 6 0 1.267313 0.868973 -1.869562 12 1 0 2.030197 1.410468 -1.348692 13 1 0 0.781021 1.410874 -2.659222 14 6 0 1.303077 -0.506047 -1.907564 15 1 0 0.855552 -1.031033 -2.729824 16 1 0 2.086479 -1.033647 -1.403051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071068 0.000000 3 H 1.074222 1.806380 0.000000 4 C 1.369926 2.126082 2.122124 0.000000 5 H 2.111229 3.048739 2.429432 1.074457 0.000000 6 C 2.410834 2.724352 3.377990 1.394279 2.125641 7 H 3.356870 3.783617 4.225712 2.125529 2.412465 8 C 2.824445 2.653249 3.892292 2.412090 3.357143 9 H 2.652743 2.086057 3.686985 2.729298 3.788547 10 H 3.893232 3.688468 4.956556 3.378512 4.224815 11 C 2.213458 2.391856 2.673888 2.828337 3.506644 12 H 2.486480 3.037052 2.659161 2.908606 3.266066 13 H 2.481344 2.353658 2.721500 3.481708 4.203795 14 C 2.963347 2.936950 3.736503 3.141629 3.940543 15 H 3.619057 3.279620 4.421273 3.935723 4.842718 16 H 3.608141 3.785622 4.372169 3.419955 4.038137 6 7 8 9 10 6 C 0.000000 7 H 1.074465 0.000000 8 C 1.370218 2.110464 0.000000 9 H 2.129364 3.051185 1.070571 0.000000 10 H 2.121347 2.426640 1.074368 1.804858 0.000000 11 C 3.148043 3.952182 2.958090 2.913419 3.735654 12 H 3.449941 4.079610 3.622955 3.777127 4.394241 13 H 3.934084 4.847022 3.596973 3.234691 4.399663 14 C 2.818493 3.494674 2.204589 2.377571 2.669783 15 H 3.468474 4.181293 2.464606 2.341837 2.696881 16 H 2.884505 3.238198 2.480057 3.028958 2.667715 11 12 13 14 15 11 C 0.000000 12 H 1.070753 0.000000 13 H 1.074105 1.810506 0.000000 14 C 1.376011 2.124634 2.124175 0.000000 15 H 2.125940 3.041092 2.444064 1.073313 0.000000 16 H 2.123353 2.445367 3.042675 1.070800 1.809838 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 -0.435712 1.413001 -0.491079 2 1 0 -0.137251 1.047785 -1.452705 3 1 0 -0.366365 2.478584 -0.374127 4 6 0 -1.296321 0.691814 0.293739 5 1 0 -1.832750 1.195341 1.076785 6 6 0 -1.290432 -0.702440 0.287691 7 1 0 -1.825696 -1.217081 1.064294 8 6 0 -0.419560 -1.411390 -0.497463 9 1 0 -0.108389 -1.038072 -1.451364 10 1 0 -0.347582 -2.477913 -0.389688 11 6 0 1.531153 0.692106 0.223868 12 1 0 1.432433 1.236901 1.140364 13 1 0 2.036620 1.215522 -0.566221 14 6 0 1.527546 -0.683836 0.237150 15 1 0 2.037964 -1.228332 -0.534210 16 1 0 1.410972 -1.208263 1.163433 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4459543 3.6256895 2.3555667 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 227.5794987528 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= 5.69D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000102 0.000241 0.001644 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603187660 A.U. after 10 cycles NFock= 10 Conv=0.84D-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 -0.000025529 -0.000109870 -0.000194955 2 1 0.000362067 0.000172247 -0.000225398 3 1 -0.000071021 0.000005972 0.000042429 4 6 0.000014658 0.000084052 -0.000022716 5 1 0.000055313 0.000008963 -0.000029487 6 6 -0.000177786 -0.000090301 0.000070616 7 1 -0.000034243 -0.000025213 0.000004071 8 6 0.000026506 -0.000048485 0.000106481 9 1 -0.000435241 0.000067405 0.000357908 10 1 0.000133082 0.000027517 -0.000039110 11 6 -0.000492684 -0.000068960 -0.000260560 12 1 -0.000150818 -0.000037369 0.000270767 13 1 0.000158167 -0.000080796 0.000125241 14 6 0.000483159 -0.000023572 0.000529133 15 1 -0.000151406 0.000099661 -0.000318534 16 1 0.000305776 0.000018749 -0.000415887 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529133 RMS 0.000207123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000531170 RMS 0.000160995 Search for a saddle point. Step number 61 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.19590 0.01088 0.01303 0.02098 0.02442 Eigenvalues --- 0.03004 0.03360 0.03548 0.03894 0.04104 Eigenvalues --- 0.04992 0.06157 0.07079 0.09661 0.10791 Eigenvalues --- 0.11164 0.11916 0.12066 0.12531 0.13201 Eigenvalues --- 0.14775 0.15702 0.17419 0.18620 0.18909 Eigenvalues --- 0.20349 0.26134 0.28413 0.36906 0.38860 Eigenvalues --- 0.39067 0.39377 0.39588 0.39827 0.39920 Eigenvalues --- 0.41836 0.43363 0.47893 0.54662 0.68811 Eigenvalues --- 0.70252 0.80166 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34735 -0.31914 -0.31364 -0.29700 -0.27754 R6 R14 R4 D12 D21 1 -0.26797 0.22707 -0.22148 -0.18121 0.17661 RFO step: Lambda0=3.379783461D-08 Lambda=-1.36910289D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00321797 RMS(Int)= 0.00000688 Iteration 2 RMS(Cart)= 0.00000813 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02403 -0.00015 0.00000 -0.00017 -0.00017 2.02386 R2 2.02998 0.00000 0.00000 0.00002 0.00002 2.03001 R3 2.58879 0.00009 0.00000 -0.00003 -0.00003 2.58875 R4 4.44777 -0.00037 0.00000 -0.01970 -0.01970 4.42806 R5 2.03043 0.00000 0.00000 0.00000 0.00000 2.03043 R6 2.63481 0.00011 0.00000 0.00022 0.00022 2.63503 R7 2.03045 0.00000 0.00000 0.00000 0.00000 2.03044 R8 2.58934 -0.00009 0.00000 -0.00026 -0.00026 2.58908 R9 2.02309 0.00002 0.00000 -0.00025 -0.00025 2.02284 R10 2.03026 -0.00001 0.00000 -0.00003 -0.00003 2.03023 R11 4.42543 0.00053 0.00000 0.00245 0.00245 4.42788 R12 2.02343 0.00001 0.00000 0.00000 0.00000 2.02343 R13 2.02976 -0.00010 0.00000 -0.00029 -0.00029 2.02948 R14 2.60028 -0.00014 0.00000 -0.00005 -0.00005 2.60023 R15 2.02827 0.00014 0.00000 0.00033 0.00033 2.02860 R16 2.02352 0.00002 0.00000 0.00006 0.00006 2.02358 A1 2.00204 -0.00008 0.00000 -0.00043 -0.00043 2.00161 A2 2.10587 0.00016 0.00000 0.00183 0.00183 2.10770 A3 2.09485 -0.00010 0.00000 -0.00016 -0.00016 2.09469 A4 1.46552 0.00003 0.00000 0.00365 0.00365 1.46917 A5 2.07652 -0.00008 0.00000 -0.00024 -0.00024 2.07628 A6 2.11916 0.00012 0.00000 0.00014 0.00014 2.11931 A7 2.06451 -0.00005 0.00000 0.00011 0.00011 2.06461 A8 2.06431 0.00006 0.00000 0.00023 0.00023 2.06454 A9 2.12065 -0.00011 0.00000 -0.00053 -0.00053 2.12011 A10 2.07483 0.00004 0.00000 0.00035 0.00035 2.07518 A11 2.11166 -0.00027 0.00000 -0.00089 -0.00089 2.11078 A12 2.09292 0.00011 0.00000 -0.00003 -0.00003 2.09289 A13 1.99992 0.00014 0.00000 0.00008 0.00008 2.00000 A14 1.45968 0.00027 0.00000 -0.00005 -0.00005 1.45962 A15 2.00982 0.00000 0.00000 0.00059 0.00059 2.01041 A16 2.09470 -0.00001 0.00000 0.00040 0.00040 2.09511 A17 2.08934 -0.00005 0.00000 0.00031 0.00031 2.08965 A18 1.37726 0.00022 0.00000 0.00331 0.00330 1.38057 A19 2.09335 -0.00019 0.00000 -0.00108 -0.00108 2.09227 A20 2.09251 0.00010 0.00000 0.00007 0.00007 2.09258 A21 2.00976 0.00006 0.00000 0.00045 0.00045 2.01020 A22 1.37391 0.00013 0.00000 0.00108 0.00108 1.37499 D1 1.42931 0.00000 0.00000 -0.00284 -0.00284 1.42647 D2 -2.13237 -0.00006 0.00000 0.00017 0.00017 -2.13220 D3 -2.78885 -0.00002 0.00000 -0.00365 -0.00365 -2.79250 D4 0.58543 0.00001 0.00000 -0.00372 -0.00372 0.58171 D5 -0.08946 -0.00007 0.00000 -0.00051 -0.00051 -0.08997 D6 -2.99837 -0.00005 0.00000 -0.00058 -0.00058 -2.99895 D7 0.84792 0.00007 0.00000 0.00314 0.00314 0.85106 D8 2.91440 -0.00005 0.00000 -0.00188 -0.00188 2.91252 D9 0.00615 0.00001 0.00000 -0.00215 -0.00215 0.00399 D10 0.00394 -0.00002 0.00000 -0.00190 -0.00190 0.00204 D11 -2.90431 0.00003 0.00000 -0.00218 -0.00218 -2.90649 D12 -0.57676 -0.00012 0.00000 -0.00256 -0.00257 -0.57933 D13 3.00298 -0.00012 0.00000 -0.00037 -0.00038 3.00260 D14 2.79953 -0.00006 0.00000 -0.00282 -0.00282 2.79671 D15 0.09609 -0.00007 0.00000 -0.00063 -0.00063 0.09546 D16 2.13729 0.00000 0.00000 0.00078 0.00078 2.13807 D17 -1.42063 0.00001 0.00000 -0.00131 -0.00131 -1.42194 D18 -0.87683 0.00023 0.00000 0.00391 0.00391 -0.87292 D19 -1.98223 -0.00011 0.00000 -0.00060 -0.00060 -1.98282 D20 1.60045 0.00002 0.00000 -0.00372 -0.00373 1.59672 D21 -2.66707 -0.00029 0.00000 -0.00209 -0.00209 -2.66916 D22 0.01618 -0.00034 0.00000 -0.00337 -0.00337 0.01281 D23 0.01190 -0.00042 0.00000 0.00123 0.00123 0.01314 D24 2.69515 -0.00047 0.00000 -0.00005 -0.00005 2.69511 D25 -1.58846 0.00010 0.00000 -0.00096 -0.00096 -1.58942 D26 1.99074 0.00013 0.00000 0.00033 0.00034 1.99108 Item Value Threshold Converged? Maximum Force 0.000531 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.009711 0.001800 NO RMS Displacement 0.003217 0.001200 NO Predicted change in Energy=-6.827936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271407 1.511300 -0.415772 2 1 0 -0.983169 1.156230 -1.132932 3 1 0 -0.156901 2.579057 -0.388132 4 6 0 0.051905 0.758747 0.682309 5 1 0 0.496720 1.242817 1.532173 6 6 0 0.076329 -0.634355 0.627423 7 1 0 0.537312 -1.167906 1.438157 8 6 0 -0.217327 -1.309984 -0.527746 9 1 0 -0.936876 -0.926966 -1.221568 10 1 0 -0.067727 -2.372599 -0.579728 11 6 0 1.268334 0.868866 -1.868184 12 1 0 2.031819 1.408837 -1.346616 13 1 0 0.779950 1.412929 -2.654854 14 6 0 1.302436 -0.506093 -1.908781 15 1 0 0.851983 -1.028137 -2.731545 16 1 0 2.087082 -1.035541 -1.408082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070980 0.000000 3 H 1.074235 1.806068 0.000000 4 C 1.369909 2.127081 2.122021 0.000000 5 H 2.111065 3.049649 2.429059 1.074455 0.000000 6 C 2.411019 2.725359 3.378130 1.394396 2.125812 7 H 3.356967 3.784703 4.225754 2.125774 2.412898 8 C 2.824023 2.652353 3.892015 2.411714 3.357071 9 H 2.652790 2.085594 3.687163 2.728381 3.787644 10 H 3.892690 3.687371 4.956163 3.378221 4.224922 11 C 2.212018 2.385883 2.673312 2.827868 3.506801 12 H 2.486326 3.033089 2.660564 2.908473 3.266729 13 H 2.475584 2.343231 2.715800 3.477738 4.200042 14 C 2.962420 2.930743 3.736334 3.142833 3.943100 15 H 3.615736 3.270291 4.418289 3.935413 4.843836 16 H 3.610201 3.782329 4.375051 3.425076 4.045401 6 7 8 9 10 6 C 0.000000 7 H 1.074464 0.000000 8 C 1.370082 2.110555 0.000000 9 H 2.128608 3.050478 1.070441 0.000000 10 H 2.121193 2.426771 1.074352 1.804781 0.000000 11 C 3.147794 3.951547 2.958268 2.916518 3.735274 12 H 3.448972 4.077759 3.622319 3.779519 4.392660 13 H 3.931895 4.844825 3.596305 3.236806 4.399424 14 C 2.819951 3.496485 2.205262 2.379898 2.669751 15 H 3.469780 4.183894 2.465683 2.343135 2.698844 16 H 2.889180 3.243514 2.482058 3.031650 2.667789 11 12 13 14 15 11 C 0.000000 12 H 1.070752 0.000000 13 H 1.073952 1.810713 0.000000 14 C 1.375982 2.124850 2.124209 0.000000 15 H 2.125409 3.041198 2.443333 1.073489 0.000000 16 H 2.123396 2.445775 3.042703 1.070834 1.810271 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 -0.433231 1.412828 -0.491204 2 1 0 -0.129448 1.046397 -1.450602 3 1 0 -0.363634 2.478534 -0.375417 4 6 0 -1.296066 0.693233 0.292600 5 1 0 -1.833522 1.198276 1.073963 6 6 0 -1.291614 -0.701149 0.288087 7 1 0 -1.827430 -1.214598 1.065095 8 6 0 -0.421398 -1.411166 -0.496595 9 1 0 -0.112530 -1.039128 -1.451599 10 1 0 -0.349854 -2.477595 -0.387773 11 6 0 1.531002 0.690797 0.225374 12 1 0 1.432287 1.234144 1.142729 13 1 0 2.033416 1.216113 -0.565194 14 6 0 1.527810 -0.685140 0.235971 15 1 0 2.037050 -1.227069 -0.538217 16 1 0 1.414646 -1.211494 1.161622 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4472495 3.6254952 2.3554324 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 227.5873827199 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= 5.69D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000059 0.000464 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603196625 A.U. after 10 cycles NFock= 10 Conv=0.71D-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 0.000041609 -0.000073780 -0.000197758 2 1 0.000093497 0.000135218 0.000077688 3 1 -0.000052930 0.000011519 0.000047251 4 6 -0.000052000 0.000014463 -0.000044903 5 1 0.000034537 0.000011089 -0.000028170 6 6 -0.000105169 0.000054239 0.000083853 7 1 -0.000014826 -0.000004400 -0.000001351 8 6 0.000048850 -0.000248458 0.000193681 9 1 -0.000385759 0.000127880 0.000138240 10 1 0.000120345 0.000014411 -0.000052051 11 6 -0.000451999 -0.000076392 -0.000172137 12 1 -0.000115068 -0.000037627 0.000208793 13 1 0.000343103 -0.000060095 -0.000074284 14 6 0.000371200 0.000073623 0.000339677 15 1 -0.000083473 0.000065954 -0.000177144 16 1 0.000208084 -0.000007642 -0.000341385 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451999 RMS 0.000164709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000393065 RMS 0.000121085 Search for a saddle point. Step number 62 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.19595 0.01131 0.01514 0.02081 0.02382 Eigenvalues --- 0.03003 0.03335 0.03568 0.03820 0.04043 Eigenvalues --- 0.05015 0.06043 0.06874 0.09570 0.10791 Eigenvalues --- 0.11154 0.11922 0.12068 0.12504 0.13198 Eigenvalues --- 0.14712 0.15697 0.17400 0.18521 0.18898 Eigenvalues --- 0.20271 0.25682 0.28042 0.36888 0.38860 Eigenvalues --- 0.39067 0.39376 0.39588 0.39827 0.39919 Eigenvalues --- 0.41829 0.43274 0.47814 0.54603 0.68793 Eigenvalues --- 0.70233 0.80170 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.35073 -0.32321 -0.31401 -0.29938 -0.27733 R6 R14 R4 D21 D12 1 -0.26799 0.22716 -0.20046 0.17937 -0.17895 RFO step: Lambda0=8.285312525D-08 Lambda=-6.19314391D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00287783 RMS(Int)= 0.00000481 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02386 -0.00016 0.00000 -0.00029 -0.00029 2.02357 R2 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R3 2.58875 0.00003 0.00000 -0.00005 -0.00005 2.58870 R4 4.42806 -0.00005 0.00000 -0.00651 -0.00651 4.42156 R5 2.03043 0.00000 0.00000 0.00001 0.00001 2.03044 R6 2.63503 0.00006 0.00000 -0.00020 -0.00020 2.63483 R7 2.03044 -0.00001 0.00000 0.00000 0.00000 2.03044 R8 2.58908 0.00002 0.00000 0.00018 0.00018 2.58926 R9 2.02284 0.00018 0.00000 0.00043 0.00043 2.02327 R10 2.03023 0.00001 0.00000 -0.00001 -0.00001 2.03022 R11 4.42788 0.00039 0.00000 0.00328 0.00328 4.43117 R12 2.02343 0.00000 0.00000 -0.00001 -0.00001 2.02342 R13 2.02948 -0.00009 0.00000 -0.00021 -0.00021 2.02926 R14 2.60023 -0.00014 0.00000 -0.00007 -0.00007 2.60016 R15 2.02860 0.00006 0.00000 0.00000 0.00000 2.02860 R16 2.02358 0.00000 0.00000 -0.00001 -0.00001 2.02357 A1 2.00161 -0.00003 0.00000 0.00003 0.00003 2.00163 A2 2.10770 0.00007 0.00000 0.00066 0.00066 2.10836 A3 2.09469 -0.00006 0.00000 -0.00008 -0.00008 2.09461 A4 1.46917 0.00003 0.00000 0.00081 0.00081 1.46998 A5 2.07628 -0.00009 0.00000 -0.00044 -0.00044 2.07584 A6 2.11931 0.00015 0.00000 0.00051 0.00051 2.11982 A7 2.06461 -0.00006 0.00000 -0.00027 -0.00027 2.06434 A8 2.06454 0.00001 0.00000 -0.00022 -0.00022 2.06433 A9 2.12011 -0.00003 0.00000 0.00032 0.00032 2.12044 A10 2.07518 0.00001 0.00000 -0.00008 -0.00008 2.07510 A11 2.11078 -0.00023 0.00000 -0.00032 -0.00032 2.11046 A12 2.09289 0.00012 0.00000 0.00008 0.00008 2.09297 A13 2.00000 0.00011 0.00000 0.00006 0.00006 2.00006 A14 1.45962 0.00024 0.00000 0.00042 0.00042 1.46004 A15 2.01041 0.00001 0.00000 0.00034 0.00034 2.01075 A16 2.09511 -0.00003 0.00000 -0.00006 -0.00006 2.09504 A17 2.08965 -0.00003 0.00000 0.00017 0.00017 2.08982 A18 1.38057 0.00013 0.00000 0.00029 0.00029 1.38085 A19 2.09227 -0.00009 0.00000 -0.00067 -0.00067 2.09160 A20 2.09258 0.00008 0.00000 0.00028 0.00028 2.09285 A21 2.01020 -0.00001 0.00000 -0.00048 -0.00048 2.00972 A22 1.37499 0.00013 0.00000 0.00021 0.00021 1.37520 D1 1.42647 0.00005 0.00000 -0.00135 -0.00135 1.42511 D2 -2.13220 -0.00004 0.00000 0.00013 0.00013 -2.13207 D3 -2.79250 0.00003 0.00000 -0.00271 -0.00271 -2.79521 D4 0.58171 0.00006 0.00000 -0.00166 -0.00166 0.58005 D5 -0.08997 -0.00005 0.00000 -0.00110 -0.00110 -0.09107 D6 -2.99895 -0.00001 0.00000 -0.00006 -0.00005 -2.99900 D7 0.85106 0.00006 0.00000 0.00318 0.00318 0.85424 D8 2.91252 -0.00005 0.00000 -0.00157 -0.00157 2.91095 D9 0.00399 0.00001 0.00000 -0.00168 -0.00168 0.00232 D10 0.00204 -0.00001 0.00000 -0.00050 -0.00050 0.00154 D11 -2.90649 0.00005 0.00000 -0.00061 -0.00061 -2.90710 D12 -0.57933 -0.00007 0.00000 -0.00212 -0.00212 -0.58145 D13 3.00260 -0.00012 0.00000 -0.00166 -0.00166 3.00094 D14 2.79671 -0.00001 0.00000 -0.00222 -0.00222 2.79449 D15 0.09546 -0.00006 0.00000 -0.00176 -0.00176 0.09370 D16 2.13807 -0.00005 0.00000 -0.00056 -0.00056 2.13751 D17 -1.42194 0.00000 0.00000 -0.00098 -0.00099 -1.42292 D18 -0.87292 0.00015 0.00000 0.00457 0.00457 -0.86835 D19 -1.98282 -0.00005 0.00000 -0.00070 -0.00070 -1.98352 D20 1.59672 0.00009 0.00000 -0.00173 -0.00173 1.59499 D21 -2.66916 -0.00020 0.00000 -0.00193 -0.00193 -2.67109 D22 0.01281 -0.00025 0.00000 -0.00421 -0.00421 0.00860 D23 0.01314 -0.00033 0.00000 -0.00074 -0.00075 0.01239 D24 2.69511 -0.00038 0.00000 -0.00302 -0.00302 2.69209 D25 -1.58942 0.00005 0.00000 -0.00265 -0.00265 -1.59207 D26 1.99108 0.00007 0.00000 -0.00067 -0.00067 1.99041 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.008371 0.001800 NO RMS Displacement 0.002877 0.001200 NO Predicted change in Energy=-3.054792D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.271578 1.511412 -0.416712 2 1 0 -0.980842 1.155714 -1.135807 3 1 0 -0.157910 2.579260 -0.388954 4 6 0 0.050861 0.759238 0.681854 5 1 0 0.495106 1.243987 1.531638 6 6 0 0.076562 -0.633769 0.627854 7 1 0 0.538300 -1.166174 1.438913 8 6 0 -0.216846 -1.310842 -0.526649 9 1 0 -0.938650 -0.929837 -1.219584 10 1 0 -0.064767 -2.373117 -0.578263 11 6 0 1.269154 0.868808 -1.866681 12 1 0 2.032787 1.406398 -1.342885 13 1 0 0.781991 1.415317 -2.652259 14 6 0 1.301026 -0.506086 -1.909979 15 1 0 0.849177 -1.025167 -2.733854 16 1 0 2.086091 -1.037942 -1.412512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070828 0.000000 3 H 1.074240 1.805960 0.000000 4 C 1.369884 2.127321 2.121956 0.000000 5 H 2.110779 3.049832 2.428592 1.074462 0.000000 6 C 2.411249 2.725958 3.378229 1.394290 2.125552 7 H 3.356891 3.785253 4.225410 2.125546 2.412331 8 C 2.824924 2.653047 3.892984 2.411924 3.357167 9 H 2.655049 2.087659 3.689616 2.729025 3.788191 10 H 3.893384 3.688183 4.956870 3.378300 4.224758 11 C 2.211155 2.383060 2.673169 2.826884 3.505493 12 H 2.485744 3.031119 2.661718 2.906272 3.264005 13 H 2.473240 2.339786 2.713066 3.475817 4.197220 14 C 2.961964 2.927088 3.736492 3.143494 3.944235 15 H 3.613789 3.264807 4.416410 3.935540 4.844466 16 H 3.612399 3.780842 4.378055 3.429050 4.050488 6 7 8 9 10 6 C 0.000000 7 H 1.074465 0.000000 8 C 1.370180 2.110594 0.000000 9 H 2.128694 3.050384 1.070666 0.000000 10 H 2.121326 2.426808 1.074347 1.804999 0.000000 11 C 3.146858 3.949969 2.958844 2.920318 3.734896 12 H 3.445709 4.073085 3.620840 3.781882 4.389660 13 H 3.931351 4.843674 3.598310 3.242362 4.401215 14 C 2.820676 3.497505 2.205713 2.381672 2.669207 15 H 3.471485 4.186707 2.467746 2.344872 2.701636 16 H 2.892171 3.246956 2.482488 3.032815 2.665493 11 12 13 14 15 11 C 0.000000 12 H 1.070747 0.000000 13 H 1.073841 1.810809 0.000000 14 C 1.375945 2.124774 2.124186 0.000000 15 H 2.124973 3.041091 2.442772 1.073491 0.000000 16 H 2.123523 2.445912 3.042389 1.070827 1.809991 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 -0.432700 1.412778 -0.491688 2 1 0 -0.125959 1.045698 -1.449726 3 1 0 -0.363851 2.478611 -0.376571 4 6 0 -1.296201 0.693368 0.291507 5 1 0 -1.833973 1.198949 1.072313 6 6 0 -1.291613 -0.700911 0.288507 7 1 0 -1.827238 -1.213366 1.066306 8 6 0 -0.421729 -1.412122 -0.495631 9 1 0 -0.114801 -1.041930 -1.452228 10 1 0 -0.349122 -2.478231 -0.384448 11 6 0 1.529945 0.691115 0.226945 12 1 0 1.429044 1.232117 1.145442 13 1 0 2.031936 1.219029 -0.562007 14 6 0 1.528496 -0.684809 0.234306 15 1 0 2.038379 -1.223649 -0.541615 16 1 0 1.418399 -1.213736 1.158853 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4464845 3.6261635 2.3551709 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 227.5859359849 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= 5.69D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000047 0.000033 -0.000074 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603200971 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000090088 -0.000127693 -0.000255594 2 1 -0.000110200 0.000110712 0.000151282 3 1 -0.000038956 0.000008462 0.000035297 4 6 0.000005268 0.000045693 0.000002137 5 1 -0.000013227 0.000012521 0.000002609 6 6 -0.000119060 -0.000063269 0.000046930 7 1 0.000012872 -0.000005064 -0.000009145 8 6 0.000027248 -0.000105987 0.000090247 9 1 -0.000211229 0.000113509 0.000157862 10 1 0.000061985 0.000011097 -0.000019197 11 6 -0.000394395 -0.000006405 -0.000053815 12 1 -0.000068335 -0.000021326 0.000126828 13 1 0.000365565 -0.000026446 -0.000150131 14 6 0.000370178 0.000018092 0.000256803 15 1 -0.000144334 0.000025724 -0.000153532 16 1 0.000166532 0.000010380 -0.000228579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000394395 RMS 0.000139560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286089 RMS 0.000091719 Search for a saddle point. Step number 63 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.19585 0.01077 0.01563 0.01913 0.02572 Eigenvalues --- 0.02993 0.03257 0.03560 0.03654 0.04021 Eigenvalues --- 0.05051 0.05750 0.06738 0.09447 0.10791 Eigenvalues --- 0.11141 0.11928 0.12072 0.12460 0.13195 Eigenvalues --- 0.14591 0.15693 0.17354 0.18293 0.18884 Eigenvalues --- 0.20122 0.24636 0.27635 0.36832 0.38860 Eigenvalues --- 0.39067 0.39376 0.39587 0.39827 0.39918 Eigenvalues --- 0.41819 0.43115 0.47635 0.54521 0.68748 Eigenvalues --- 0.70189 0.80173 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34966 -0.32460 -0.31238 -0.29814 -0.27216 R6 R14 R4 D21 D12 1 -0.26791 0.22729 -0.19787 0.18165 -0.17494 RFO step: Lambda0=1.606193757D-08 Lambda=-5.45920173D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00404784 RMS(Int)= 0.00001010 Iteration 2 RMS(Cart)= 0.00001187 RMS(Int)= 0.00000220 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02357 -0.00011 0.00000 -0.00001 -0.00001 2.02357 R2 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R3 2.58870 0.00008 0.00000 0.00007 0.00007 2.58878 R4 4.42156 0.00008 0.00000 0.00059 0.00059 4.42214 R5 2.03044 0.00000 0.00000 0.00001 0.00001 2.03044 R6 2.63483 0.00007 0.00000 0.00017 0.00017 2.63500 R7 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R8 2.58926 -0.00006 0.00000 -0.00011 -0.00011 2.58915 R9 2.02327 0.00004 0.00000 -0.00009 -0.00010 2.02317 R10 2.03022 0.00000 0.00000 -0.00001 -0.00001 2.03021 R11 4.43117 0.00028 0.00000 0.00248 0.00248 4.43365 R12 2.02342 0.00000 0.00000 0.00003 0.00003 2.02345 R13 2.02926 -0.00006 0.00000 0.00002 0.00002 2.02928 R14 2.60016 -0.00008 0.00000 0.00000 0.00000 2.60016 R15 2.02860 0.00011 0.00000 0.00031 0.00031 2.02891 R16 2.02357 0.00001 0.00000 0.00001 0.00001 2.02359 A1 2.00163 -0.00004 0.00000 -0.00005 -0.00005 2.00158 A2 2.10836 0.00007 0.00000 0.00038 0.00038 2.10874 A3 2.09461 -0.00006 0.00000 0.00002 0.00002 2.09463 A4 1.46998 -0.00006 0.00000 -0.00180 -0.00179 1.46818 A5 2.07584 -0.00004 0.00000 -0.00011 -0.00011 2.07573 A6 2.11982 0.00007 0.00000 -0.00008 -0.00009 2.11973 A7 2.06434 -0.00003 0.00000 0.00007 0.00007 2.06441 A8 2.06433 0.00004 0.00000 0.00019 0.00019 2.06452 A9 2.12044 -0.00008 0.00000 -0.00036 -0.00036 2.12008 A10 2.07510 0.00003 0.00000 0.00024 0.00024 2.07534 A11 2.11046 -0.00017 0.00000 -0.00060 -0.00061 2.10985 A12 2.09297 0.00008 0.00000 -0.00010 -0.00010 2.09287 A13 2.00006 0.00009 0.00000 0.00008 0.00007 2.00013 A14 1.46004 0.00016 0.00000 0.00116 0.00116 1.46120 A15 2.01075 -0.00001 0.00000 -0.00014 -0.00014 2.01061 A16 2.09504 -0.00001 0.00000 -0.00019 -0.00019 2.09486 A17 2.08982 -0.00003 0.00000 0.00058 0.00058 2.09039 A18 1.38085 0.00009 0.00000 -0.00101 -0.00102 1.37984 A19 2.09160 -0.00012 0.00000 -0.00122 -0.00122 2.09038 A20 2.09285 0.00006 0.00000 0.00027 0.00027 2.09312 A21 2.00972 0.00005 0.00000 0.00034 0.00034 2.01006 A22 1.37520 0.00010 0.00000 0.00064 0.00063 1.37583 D1 1.42511 0.00003 0.00000 -0.00173 -0.00173 1.42339 D2 -2.13207 -0.00007 0.00000 -0.00084 -0.00084 -2.13291 D3 -2.79521 0.00007 0.00000 -0.00237 -0.00237 -2.79758 D4 0.58005 0.00007 0.00000 -0.00175 -0.00175 0.57830 D5 -0.09107 -0.00002 0.00000 -0.00145 -0.00145 -0.09253 D6 -2.99900 -0.00002 0.00000 -0.00083 -0.00083 -2.99983 D7 0.85424 -0.00002 0.00000 0.00552 0.00552 0.85976 D8 2.91095 -0.00002 0.00000 -0.00073 -0.00073 2.91022 D9 0.00232 0.00003 0.00000 -0.00111 -0.00111 0.00121 D10 0.00154 -0.00002 0.00000 -0.00009 -0.00009 0.00145 D11 -2.90710 0.00003 0.00000 -0.00047 -0.00047 -2.90757 D12 -0.58145 -0.00004 0.00000 -0.00225 -0.00225 -0.58370 D13 3.00094 -0.00006 0.00000 -0.00063 -0.00063 3.00031 D14 2.79449 0.00001 0.00000 -0.00262 -0.00262 2.79187 D15 0.09370 -0.00001 0.00000 -0.00100 -0.00101 0.09269 D16 2.13751 -0.00001 0.00000 -0.00032 -0.00032 2.13719 D17 -1.42292 0.00001 0.00000 -0.00189 -0.00189 -1.42481 D18 -0.86835 0.00006 0.00000 0.00582 0.00582 -0.86253 D19 -1.98352 -0.00009 0.00000 -0.00231 -0.00232 -1.98584 D20 1.59499 0.00003 0.00000 -0.00285 -0.00286 1.59213 D21 -2.67109 -0.00017 0.00000 -0.00434 -0.00434 -2.67543 D22 0.00860 -0.00016 0.00000 -0.00576 -0.00576 0.00285 D23 0.01239 -0.00029 0.00000 -0.00374 -0.00374 0.00865 D24 2.69209 -0.00029 0.00000 -0.00516 -0.00516 2.68693 D25 -1.59207 0.00008 0.00000 -0.00291 -0.00290 -1.59497 D26 1.99041 0.00007 0.00000 -0.00156 -0.00156 1.98885 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.011273 0.001800 NO RMS Displacement 0.004050 0.001200 NO Predicted change in Energy=-2.721060D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.272685 1.510599 -0.418225 2 1 0 -0.979898 1.152981 -1.138382 3 1 0 -0.160979 2.578675 -0.391298 4 6 0 0.050006 0.759933 0.681345 5 1 0 0.493753 1.246095 1.530586 6 6 0 0.077290 -0.633187 0.628712 7 1 0 0.539737 -1.164441 1.440122 8 6 0 -0.216037 -1.311293 -0.525136 9 1 0 -0.940194 -0.932051 -1.216504 10 1 0 -0.062276 -2.373344 -0.576239 11 6 0 1.271104 0.868880 -1.864722 12 1 0 2.034920 1.402818 -1.337436 13 1 0 0.786995 1.419408 -2.649395 14 6 0 1.299502 -0.505964 -1.911856 15 1 0 0.844444 -1.020590 -2.736971 16 1 0 2.084780 -1.041318 -1.418477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070825 0.000000 3 H 1.074239 1.805926 0.000000 4 C 1.369921 2.127580 2.122003 0.000000 5 H 2.110747 3.050198 2.428596 1.074465 0.000000 6 C 2.411302 2.725925 3.378350 1.394381 2.125681 7 H 3.356981 3.785290 4.225638 2.125746 2.412672 8 C 2.824485 2.651830 3.892659 2.411712 3.357086 9 H 2.655063 2.086873 3.689626 2.728578 3.787747 10 H 3.892847 3.686869 4.956454 3.378099 4.224715 11 C 2.210756 2.382287 2.673058 2.825846 3.503524 12 H 2.486284 3.031694 2.664543 2.903216 3.259648 13 H 2.471711 2.340097 2.709531 3.474462 4.193836 14 C 2.961289 2.923359 3.736322 3.144587 3.945801 15 H 3.609914 3.257011 4.412230 3.935261 4.844883 16 H 3.615305 3.779637 4.382109 3.434249 4.057166 6 7 8 9 10 6 C 0.000000 7 H 1.074464 0.000000 8 C 1.370122 2.110686 0.000000 9 H 2.128242 3.049895 1.070616 0.000000 10 H 2.121210 2.426845 1.074340 1.804994 0.000000 11 C 3.146205 3.948580 2.959600 2.924616 3.734983 12 H 3.441420 4.067090 3.618430 3.783853 4.386006 13 H 3.932278 4.843713 3.602121 3.250496 4.405020 14 C 2.822140 3.499513 2.206446 2.383549 2.669348 15 H 3.473677 4.190661 2.470090 2.346187 2.705706 16 H 2.896130 3.251754 2.482882 3.033678 2.663364 11 12 13 14 15 11 C 0.000000 12 H 1.070764 0.000000 13 H 1.073850 1.810753 0.000000 14 C 1.375945 2.124676 2.124544 0.000000 15 H 2.124371 3.041191 2.442245 1.073654 0.000000 16 H 2.123690 2.445987 3.042134 1.070835 1.810329 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 -0.431211 1.412206 -0.493087 2 1 0 -0.122981 1.043141 -1.449880 3 1 0 -0.361959 2.478221 -0.379924 4 6 0 -1.295685 0.694626 0.290781 5 1 0 -1.832788 1.201742 1.071055 6 6 0 -1.292292 -0.699750 0.289576 7 1 0 -1.828014 -1.210923 1.068150 8 6 0 -0.423450 -1.412268 -0.494430 9 1 0 -0.118996 -1.043726 -1.452398 10 1 0 -0.351039 -2.478221 -0.381705 11 6 0 1.529493 0.690402 0.229464 12 1 0 1.425804 1.227769 1.149802 13 1 0 2.032374 1.222191 -0.556325 14 6 0 1.529220 -0.685541 0.231761 15 1 0 2.038571 -1.220031 -0.547735 16 1 0 1.422584 -1.218211 1.154571 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4468475 3.6254335 2.3551244 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 227.5808861778 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= 5.69D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 -0.000046 0.000295 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603204523 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 0.000134954 -0.000132446 -0.000233879 2 1 -0.000161702 0.000126624 0.000223574 3 1 -0.000016200 0.000010114 0.000036062 4 6 0.000003695 -0.000000751 -0.000032965 5 1 -0.000062210 0.000012498 0.000022135 6 6 -0.000079671 0.000043888 0.000058615 7 1 0.000054014 0.000015153 -0.000025645 8 6 0.000019477 -0.000228213 0.000127569 9 1 -0.000132074 0.000150669 0.000005053 10 1 0.000036233 0.000002680 -0.000025270 11 6 -0.000357731 0.000054935 0.000032396 12 1 -0.000031455 -0.000015962 0.000061879 13 1 0.000325974 -0.000075253 -0.000126495 14 6 0.000257246 0.000059839 0.000057139 15 1 -0.000065484 -0.000019766 -0.000040990 16 1 0.000074936 -0.000004009 -0.000139179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357731 RMS 0.000119521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195848 RMS 0.000064273 Search for a saddle point. Step number 64 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.19596 0.00949 0.01290 0.01775 0.02703 Eigenvalues --- 0.03009 0.03253 0.03562 0.03625 0.04020 Eigenvalues --- 0.05056 0.05565 0.06677 0.09411 0.10791 Eigenvalues --- 0.11132 0.11940 0.12077 0.12440 0.13191 Eigenvalues --- 0.14511 0.15688 0.17252 0.18172 0.18874 Eigenvalues --- 0.20030 0.23975 0.27512 0.36825 0.38860 Eigenvalues --- 0.39067 0.39375 0.39587 0.39827 0.39917 Eigenvalues --- 0.41813 0.43017 0.47558 0.54469 0.68725 Eigenvalues --- 0.70152 0.80170 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 D24 1 -0.34640 -0.32348 -0.31066 -0.29694 -0.26959 R6 R14 R4 D21 D12 1 -0.26806 0.22731 -0.21515 0.18086 -0.17632 RFO step: Lambda0=1.822927226D-10 Lambda=-3.85802065D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00264582 RMS(Int)= 0.00000435 Iteration 2 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02357 -0.00010 0.00000 0.00004 0.00004 2.02361 R2 2.03002 0.00001 0.00000 0.00000 0.00000 2.03002 R3 2.58878 0.00002 0.00000 -0.00003 -0.00003 2.58875 R4 4.42214 0.00011 0.00000 0.01080 0.01080 4.43294 R5 2.03044 0.00000 0.00000 0.00001 0.00001 2.03046 R6 2.63500 0.00001 0.00000 0.00003 0.00003 2.63503 R7 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R8 2.58915 0.00002 0.00000 0.00006 0.00006 2.58921 R9 2.02317 0.00012 0.00000 0.00024 0.00024 2.02341 R10 2.03021 0.00000 0.00000 -0.00001 -0.00001 2.03020 R11 4.43365 0.00015 0.00000 0.00190 0.00190 4.43555 R12 2.02345 0.00000 0.00000 0.00002 0.00002 2.02347 R13 2.02928 -0.00010 0.00000 -0.00007 -0.00007 2.02921 R14 2.60016 -0.00003 0.00000 -0.00002 -0.00002 2.60013 R15 2.02891 0.00005 0.00000 0.00003 0.00003 2.02894 R16 2.02359 -0.00001 0.00000 -0.00005 -0.00005 2.02354 A1 2.00158 -0.00001 0.00000 0.00018 0.00018 2.00176 A2 2.10874 0.00002 0.00000 -0.00048 -0.00049 2.10826 A3 2.09463 -0.00004 0.00000 -0.00005 -0.00005 2.09458 A4 1.46818 -0.00007 0.00000 -0.00325 -0.00325 1.46493 A5 2.07573 -0.00004 0.00000 -0.00010 -0.00010 2.07564 A6 2.11973 0.00008 0.00000 0.00017 0.00017 2.11990 A7 2.06441 -0.00003 0.00000 -0.00021 -0.00020 2.06421 A8 2.06452 0.00000 0.00000 -0.00019 -0.00019 2.06433 A9 2.12008 -0.00002 0.00000 0.00028 0.00028 2.12036 A10 2.07534 0.00001 0.00000 -0.00004 -0.00004 2.07530 A11 2.10985 -0.00012 0.00000 0.00001 0.00001 2.10986 A12 2.09287 0.00008 0.00000 0.00011 0.00011 2.09298 A13 2.00013 0.00006 0.00000 0.00005 0.00005 2.00018 A14 1.46120 0.00009 0.00000 0.00132 0.00132 1.46252 A15 2.01061 0.00000 0.00000 -0.00030 -0.00030 2.01031 A16 2.09486 -0.00002 0.00000 -0.00047 -0.00047 2.09438 A17 2.09039 -0.00004 0.00000 0.00023 0.00023 2.09063 A18 1.37984 0.00002 0.00000 -0.00271 -0.00271 1.37713 A19 2.09038 -0.00002 0.00000 -0.00040 -0.00040 2.08998 A20 2.09312 0.00004 0.00000 0.00030 0.00030 2.09342 A21 2.01006 -0.00001 0.00000 -0.00021 -0.00021 2.00984 A22 1.37583 0.00005 0.00000 -0.00007 -0.00007 1.37576 D1 1.42339 0.00006 0.00000 0.00048 0.00048 1.42387 D2 -2.13291 -0.00005 0.00000 -0.00041 -0.00041 -2.13332 D3 -2.79758 0.00011 0.00000 -0.00014 -0.00014 -2.79773 D4 0.57830 0.00010 0.00000 0.00052 0.00052 0.57882 D5 -0.09253 0.00001 0.00000 -0.00104 -0.00104 -0.09357 D6 -2.99983 0.00000 0.00000 -0.00037 -0.00037 -3.00021 D7 0.85976 -0.00005 0.00000 0.00298 0.00298 0.86274 D8 2.91022 -0.00002 0.00000 -0.00004 -0.00004 2.91018 D9 0.00121 0.00003 0.00000 -0.00029 -0.00028 0.00092 D10 0.00145 -0.00003 0.00000 0.00061 0.00061 0.00206 D11 -2.90757 0.00002 0.00000 0.00037 0.00037 -2.90720 D12 -0.58370 0.00000 0.00000 -0.00016 -0.00016 -0.58386 D13 3.00031 -0.00005 0.00000 -0.00063 -0.00063 2.99968 D14 2.79187 0.00006 0.00000 -0.00039 -0.00039 2.79148 D15 0.09269 0.00000 0.00000 -0.00086 -0.00086 0.09184 D16 2.13719 -0.00005 0.00000 -0.00137 -0.00137 2.13582 D17 -1.42481 0.00000 0.00000 -0.00091 -0.00091 -1.42573 D18 -0.86253 -0.00001 0.00000 0.00327 0.00327 -0.85927 D19 -1.98584 -0.00002 0.00000 -0.00123 -0.00123 -1.98707 D20 1.59213 0.00010 0.00000 0.00017 0.00017 1.59230 D21 -2.67543 -0.00008 0.00000 -0.00296 -0.00296 -2.67839 D22 0.00285 -0.00006 0.00000 -0.00375 -0.00375 -0.00091 D23 0.00865 -0.00020 0.00000 -0.00437 -0.00437 0.00428 D24 2.68693 -0.00018 0.00000 -0.00517 -0.00517 2.68176 D25 -1.59497 0.00006 0.00000 -0.00214 -0.00213 -1.59711 D26 1.98885 0.00003 0.00000 -0.00151 -0.00151 1.98734 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.009887 0.001800 NO RMS Displacement 0.002647 0.001200 NO Predicted change in Energy=-1.928893D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273945 1.510514 -0.418908 2 1 0 -0.981673 1.151950 -1.138122 3 1 0 -0.163174 2.578696 -0.392288 4 6 0 0.049640 0.760492 0.680819 5 1 0 0.494015 1.247249 1.529399 6 6 0 0.077800 -0.632658 0.628964 7 1 0 0.540989 -1.162978 1.440560 8 6 0 -0.215826 -1.311966 -0.524137 9 1 0 -0.940915 -0.933872 -1.215349 10 1 0 -0.060821 -2.373856 -0.574752 11 6 0 1.272164 0.868913 -1.863663 12 1 0 2.035628 1.400291 -1.333268 13 1 0 0.792227 1.421819 -2.649173 14 6 0 1.298541 -0.505875 -1.913146 15 1 0 0.842379 -1.018064 -2.739185 16 1 0 2.083434 -1.043454 -1.421628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070847 0.000000 3 H 1.074240 1.806048 0.000000 4 C 1.369906 2.127297 2.121960 0.000000 5 H 2.110681 3.049984 2.428482 1.074472 0.000000 6 C 2.411420 2.725784 3.378434 1.394398 2.125575 7 H 3.356978 3.785101 4.225553 2.125645 2.412321 8 C 2.825038 2.652241 3.893251 2.411943 3.357151 9 H 2.655972 2.087649 3.690588 2.729015 3.788133 10 H 3.893333 3.687365 4.956968 3.378283 4.224653 11 C 2.211203 2.384596 2.673666 2.825014 3.501645 12 H 2.486430 3.033786 2.666235 2.900006 3.254974 13 H 2.473595 2.345810 2.710108 3.475289 4.192835 14 C 2.961635 2.923768 3.736870 3.145169 3.946114 15 H 3.608819 3.255693 4.410867 3.935496 4.844978 16 H 3.617380 3.780880 4.384832 3.436687 4.059819 6 7 8 9 10 6 C 0.000000 7 H 1.074464 0.000000 8 C 1.370152 2.110687 0.000000 9 H 2.128380 3.049981 1.070740 0.000000 10 H 2.121301 2.426908 1.074337 1.805128 0.000000 11 C 3.145538 3.947288 2.960519 2.927125 3.735464 12 H 3.437489 4.061824 3.616639 3.784446 4.383450 13 H 3.934141 4.844606 3.606318 3.257132 4.408862 14 C 2.822872 3.500430 2.207359 2.384379 2.669928 15 H 3.475277 4.193102 2.472371 2.347191 2.709007 16 H 2.897628 3.253543 2.482777 3.033355 2.661766 11 12 13 14 15 11 C 0.000000 12 H 1.070775 0.000000 13 H 1.073811 1.810557 0.000000 14 C 1.375932 2.124388 2.124640 0.000000 15 H 2.124132 3.041199 2.442058 1.073668 0.000000 16 H 2.123841 2.445809 3.041653 1.070811 1.810198 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 -0.431926 1.411928 -0.494168 2 1 0 -0.124793 1.042240 -1.451097 3 1 0 -0.363315 2.478074 -0.381846 4 6 0 -1.295626 0.694455 0.290622 5 1 0 -1.831945 1.201765 1.071319 6 6 0 -1.291857 -0.699938 0.290360 7 1 0 -1.826989 -1.210551 1.069707 8 6 0 -0.423653 -1.413098 -0.493821 9 1 0 -0.120148 -1.045403 -1.452555 10 1 0 -0.350573 -2.478878 -0.379922 11 6 0 1.528753 0.691113 0.230805 12 1 0 1.421931 1.225862 1.152321 13 1 0 2.033965 1.225518 -0.551653 14 6 0 1.530330 -0.684818 0.230052 15 1 0 2.040228 -1.216532 -0.551003 16 1 0 1.425509 -1.219945 1.151620 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4454837 3.6247530 2.3547498 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 227.5621500582 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= 5.70D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000016 -0.000093 -0.000213 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603206949 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 0.000070447 -0.000176784 -0.000177753 2 1 -0.000071382 0.000139689 0.000117238 3 1 0.000006559 0.000004419 0.000012837 4 6 0.000047652 0.000032435 -0.000035382 5 1 -0.000085481 0.000014460 0.000036440 6 6 -0.000113904 -0.000044046 0.000012834 7 1 0.000075521 0.000008543 -0.000036131 8 6 -0.000023556 -0.000125365 0.000115129 9 1 -0.000033153 0.000136030 0.000034987 10 1 0.000016179 0.000004594 -0.000007180 11 6 -0.000218052 0.000008265 0.000064830 12 1 -0.000010837 -0.000002929 0.000020998 13 1 0.000129507 -0.000062080 -0.000044997 14 6 0.000257796 0.000104362 -0.000034344 15 1 -0.000081093 -0.000041290 -0.000031227 16 1 0.000033797 -0.000000303 -0.000048279 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257796 RMS 0.000086477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000141519 RMS 0.000051540 Search for a saddle point. Step number 65 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.19602 0.00936 0.01274 0.01627 0.02823 Eigenvalues --- 0.03011 0.03289 0.03556 0.03639 0.04030 Eigenvalues --- 0.05083 0.05511 0.06691 0.09408 0.10792 Eigenvalues --- 0.11125 0.11932 0.12075 0.12436 0.13189 Eigenvalues --- 0.14491 0.15685 0.17204 0.18153 0.18864 Eigenvalues --- 0.20006 0.23788 0.27452 0.36820 0.38860 Eigenvalues --- 0.39067 0.39375 0.39587 0.39827 0.39916 Eigenvalues --- 0.41809 0.42991 0.47495 0.54455 0.68698 Eigenvalues --- 0.70149 0.80170 Eigenvectors required to have negative eigenvalues: A18 A4 A14 A22 R6 1 -0.34425 -0.32067 -0.31466 -0.30023 -0.26816 D24 R14 R4 D21 D12 1 -0.26119 0.22748 -0.22105 0.18874 -0.17690 RFO step: Lambda0=1.478682016D-08 Lambda=-1.26780300D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067548 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02361 -0.00009 0.00000 0.00006 0.00006 2.02366 R2 2.03002 0.00001 0.00000 0.00002 0.00002 2.03004 R3 2.58875 0.00002 0.00000 0.00008 0.00008 2.58882 R4 4.43294 0.00002 0.00000 0.00510 0.00510 4.43804 R5 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 R6 2.63503 0.00003 0.00000 0.00008 0.00008 2.63511 R7 2.03044 0.00000 0.00000 0.00000 0.00000 2.03044 R8 2.58921 -0.00007 0.00000 -0.00013 -0.00013 2.58908 R9 2.02341 0.00003 0.00000 -0.00013 -0.00013 2.02328 R10 2.03020 0.00000 0.00000 -0.00003 -0.00003 2.03017 R11 4.43555 0.00012 0.00000 -0.00033 -0.00033 4.43522 R12 2.02347 0.00000 0.00000 0.00002 0.00002 2.02349 R13 2.02921 -0.00006 0.00000 0.00006 0.00006 2.02927 R14 2.60013 -0.00007 0.00000 0.00004 0.00004 2.60018 R15 2.02894 0.00006 0.00000 0.00011 0.00011 2.02904 R16 2.02354 0.00000 0.00000 -0.00001 -0.00001 2.02353 A1 2.00176 -0.00002 0.00000 -0.00025 -0.00025 2.00151 A2 2.10826 0.00004 0.00000 0.00008 0.00008 2.10833 A3 2.09458 -0.00004 0.00000 -0.00025 -0.00025 2.09433 A4 1.46493 -0.00002 0.00000 -0.00151 -0.00151 1.46343 A5 2.07564 -0.00002 0.00000 0.00000 0.00000 2.07564 A6 2.11990 0.00004 0.00000 -0.00005 -0.00005 2.11986 A7 2.06421 -0.00001 0.00000 0.00003 0.00003 2.06423 A8 2.06433 0.00002 0.00000 0.00007 0.00007 2.06440 A9 2.12036 -0.00005 0.00000 -0.00019 -0.00019 2.12017 A10 2.07530 0.00001 0.00000 0.00014 0.00014 2.07543 A11 2.10986 -0.00009 0.00000 -0.00029 -0.00029 2.10957 A12 2.09298 0.00005 0.00000 0.00019 0.00019 2.09317 A13 2.00018 0.00005 0.00000 0.00024 0.00024 2.00043 A14 1.46252 0.00010 0.00000 0.00057 0.00057 1.46309 A15 2.01031 0.00000 0.00000 -0.00019 -0.00019 2.01012 A16 2.09438 0.00000 0.00000 -0.00019 -0.00019 2.09419 A17 2.09063 -0.00003 0.00000 -0.00015 -0.00015 2.09048 A18 1.37713 0.00006 0.00000 -0.00115 -0.00115 1.37597 A19 2.08998 -0.00002 0.00000 -0.00012 -0.00012 2.08986 A20 2.09342 0.00003 0.00000 0.00022 0.00022 2.09364 A21 2.00984 0.00002 0.00000 0.00023 0.00023 2.01007 A22 1.37576 0.00007 0.00000 0.00024 0.00024 1.37600 D1 1.42387 0.00001 0.00000 0.00056 0.00056 1.42444 D2 -2.13332 -0.00007 0.00000 -0.00057 -0.00057 -2.13390 D3 -2.79773 0.00010 0.00000 0.00106 0.00106 -2.79666 D4 0.57882 0.00008 0.00000 0.00115 0.00115 0.57997 D5 -0.09357 0.00002 0.00000 -0.00013 -0.00013 -0.09369 D6 -3.00021 0.00000 0.00000 -0.00004 -0.00004 -3.00025 D7 0.86274 -0.00009 0.00000 -0.00025 -0.00025 0.86250 D8 2.91018 -0.00002 0.00000 0.00018 0.00018 2.91036 D9 0.00092 0.00003 0.00000 0.00011 0.00011 0.00104 D10 0.00206 -0.00005 0.00000 0.00027 0.00027 0.00233 D11 -2.90720 0.00000 0.00000 0.00020 0.00020 -2.90700 D12 -0.58386 0.00002 0.00000 0.00067 0.00067 -0.58319 D13 2.99968 -0.00002 0.00000 0.00025 0.00025 2.99993 D14 2.79148 0.00007 0.00000 0.00061 0.00061 2.79209 D15 0.09184 0.00003 0.00000 0.00019 0.00019 0.09203 D16 2.13582 -0.00002 0.00000 -0.00037 -0.00037 2.13545 D17 -1.42573 0.00002 0.00000 0.00003 0.00003 -1.42570 D18 -0.85927 -0.00007 0.00000 -0.00013 -0.00013 -0.85940 D19 -1.98707 -0.00003 0.00000 -0.00023 -0.00023 -1.98730 D20 1.59230 0.00004 0.00000 0.00107 0.00107 1.59337 D21 -2.67839 -0.00006 0.00000 -0.00146 -0.00146 -2.67985 D22 -0.00091 0.00000 0.00000 -0.00061 -0.00061 -0.00151 D23 0.00428 -0.00014 0.00000 -0.00281 -0.00281 0.00146 D24 2.68176 -0.00008 0.00000 -0.00196 -0.00196 2.67980 D25 -1.59711 0.00009 0.00000 0.00062 0.00062 -1.59649 D26 1.98734 0.00003 0.00000 -0.00019 -0.00019 1.98714 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.002737 0.001800 NO RMS Displacement 0.000676 0.001200 YES Predicted change in Energy=-6.265339D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274224 1.510166 -0.419216 2 1 0 -0.982904 1.151874 -1.137670 3 1 0 -0.163452 2.578359 -0.392658 4 6 0 0.049692 0.760453 0.680675 5 1 0 0.494325 1.247462 1.528977 6 6 0 0.077902 -0.632752 0.629146 7 1 0 0.541154 -1.162926 1.440800 8 6 0 -0.215883 -1.312080 -0.523819 9 1 0 -0.940629 -0.933483 -1.215009 10 1 0 -0.061180 -2.373995 -0.574513 11 6 0 1.272191 0.869002 -1.863420 12 1 0 2.035365 1.400090 -1.332301 13 1 0 0.793675 1.422097 -2.649706 14 6 0 1.298792 -0.505784 -1.913475 15 1 0 0.841951 -1.017644 -2.739415 16 1 0 2.083688 -1.043637 -1.422273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070877 0.000000 3 H 1.074249 1.805935 0.000000 4 C 1.369946 2.127404 2.121852 0.000000 5 H 2.110719 3.049975 2.428299 1.074473 0.000000 6 C 2.411462 2.726140 3.378397 1.394442 2.125631 7 H 3.357070 3.785441 4.225547 2.125725 2.412454 8 C 2.824786 2.652585 3.893002 2.411789 3.357025 9 H 2.654958 2.087219 3.689621 2.728328 3.787489 10 H 3.893098 3.687612 4.956747 3.378247 4.224714 11 C 2.210931 2.385830 2.673222 2.824661 3.500952 12 H 2.485969 3.034706 2.665716 2.898984 3.253461 13 H 2.474520 2.348511 2.710591 3.476021 4.193030 14 C 2.961628 2.925037 3.736707 3.145349 3.946075 15 H 3.608184 3.256147 4.410141 3.935266 4.844658 16 H 3.617704 3.782229 4.385043 3.437189 4.060182 6 7 8 9 10 6 C 0.000000 7 H 1.074463 0.000000 8 C 1.370081 2.110705 0.000000 9 H 2.128086 3.049860 1.070671 0.000000 10 H 2.121336 2.427135 1.074322 1.805198 0.000000 11 C 3.145549 3.947280 2.960746 2.926767 3.735799 12 H 3.436769 4.061011 3.616300 3.783631 4.383316 13 H 3.935175 4.845446 3.607538 3.258056 4.409934 14 C 2.823404 3.501001 2.208053 2.384490 2.670685 15 H 3.475502 4.193541 2.472766 2.347017 2.709637 16 H 2.898331 3.254355 2.483406 3.033412 2.662519 11 12 13 14 15 11 C 0.000000 12 H 1.070783 0.000000 13 H 1.073842 1.810479 0.000000 14 C 1.375954 2.124301 2.124595 0.000000 15 H 2.124125 3.041323 2.441867 1.073724 0.000000 16 H 2.123989 2.445860 3.041475 1.070807 1.810373 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 -0.430884 1.411957 -0.494400 2 1 0 -0.125175 1.042466 -1.451894 3 1 0 -0.361488 2.478055 -0.382014 4 6 0 -1.294990 0.695304 0.290765 5 1 0 -1.830527 1.203142 1.071657 6 6 0 -1.292432 -0.699135 0.290568 7 1 0 -1.827864 -1.209310 1.069994 8 6 0 -0.424969 -1.412823 -0.493830 9 1 0 -0.121138 -1.044750 -1.452238 10 1 0 -0.352666 -2.478684 -0.380338 11 6 0 1.529032 0.690200 0.230870 12 1 0 1.421858 1.224679 1.152512 13 1 0 2.035882 1.224469 -0.550665 14 6 0 1.530289 -0.685752 0.229933 15 1 0 2.039382 -1.217395 -0.551773 16 1 0 1.425453 -1.221179 1.151321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455492 3.6242435 2.3547232 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 227.5575726124 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= 5.70D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000011 -0.000038 0.000334 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603207796 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 0.000041381 -0.000113690 -0.000123917 2 1 0.000001274 0.000102641 0.000074064 3 1 0.000013426 0.000006504 0.000007958 4 6 0.000039295 0.000008552 -0.000046662 5 1 -0.000080258 0.000013633 0.000032304 6 6 -0.000089410 0.000006821 0.000026870 7 1 0.000072065 0.000009497 -0.000036049 8 6 0.000002582 -0.000145355 0.000113489 9 1 -0.000062449 0.000113939 -0.000010723 10 1 0.000017112 0.000000464 -0.000010401 11 6 -0.000141886 -0.000019088 0.000033323 12 1 0.000004606 -0.000006091 0.000001463 13 1 0.000042992 -0.000057115 0.000028914 14 6 0.000149238 0.000117466 -0.000048759 15 1 -0.000013459 -0.000029810 -0.000018384 16 1 0.000003491 -0.000008369 -0.000023489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149238 RMS 0.000063349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086636 RMS 0.000037545 Search for a saddle point. Step number 66 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.19588 0.01099 0.01240 0.01626 0.02776 Eigenvalues --- 0.03026 0.03389 0.03541 0.03737 0.04024 Eigenvalues --- 0.05089 0.05399 0.06661 0.09302 0.10791 Eigenvalues --- 0.11129 0.11934 0.12084 0.12400 0.13189 Eigenvalues --- 0.14418 0.15681 0.17032 0.18063 0.18862 Eigenvalues --- 0.19837 0.23282 0.27356 0.36803 0.38860 Eigenvalues --- 0.39067 0.39374 0.39587 0.39827 0.39917 Eigenvalues --- 0.41800 0.42902 0.47324 0.54429 0.68644 Eigenvalues --- 0.70121 0.80147 Eigenvectors required to have negative eigenvalues: A18 A14 A4 A22 R6 1 -0.33917 -0.31704 -0.31381 -0.30193 -0.26859 D24 R4 R14 D21 D12 1 -0.25064 -0.24346 0.22750 0.19784 -0.17865 RFO step: Lambda0=1.324490327D-08 Lambda=-6.48996851D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052779 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02366 -0.00009 0.00000 -0.00006 -0.00006 2.02360 R2 2.03004 0.00001 0.00000 0.00003 0.00003 2.03007 R3 2.58882 0.00000 0.00000 0.00005 0.00005 2.58887 R4 4.43804 -0.00004 0.00000 0.00232 0.00232 4.44036 R5 2.03046 0.00000 0.00000 0.00000 0.00000 2.03046 R6 2.63511 0.00001 0.00000 -0.00004 -0.00004 2.63508 R7 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R8 2.58908 -0.00002 0.00000 -0.00002 -0.00002 2.58905 R9 2.02328 0.00008 0.00000 0.00014 0.00014 2.02342 R10 2.03017 0.00000 0.00000 -0.00002 -0.00002 2.03015 R11 4.43522 0.00009 0.00000 -0.00048 -0.00048 4.43474 R12 2.02349 0.00000 0.00000 0.00001 0.00001 2.02350 R13 2.02927 -0.00006 0.00000 -0.00005 -0.00005 2.02922 R14 2.60018 -0.00007 0.00000 -0.00004 -0.00004 2.60014 R15 2.02904 0.00002 0.00000 -0.00002 -0.00002 2.02902 R16 2.02353 0.00000 0.00000 -0.00003 -0.00003 2.02350 A1 2.00151 -0.00001 0.00000 -0.00014 -0.00014 2.00137 A2 2.10833 0.00001 0.00000 0.00001 0.00001 2.10834 A3 2.09433 -0.00002 0.00000 -0.00026 -0.00026 2.09407 A4 1.46343 0.00000 0.00000 -0.00100 -0.00100 1.46242 A5 2.07564 -0.00002 0.00000 -0.00008 -0.00008 2.07556 A6 2.11986 0.00004 0.00000 0.00012 0.00012 2.11998 A7 2.06423 -0.00001 0.00000 -0.00004 -0.00004 2.06420 A8 2.06440 0.00000 0.00000 -0.00013 -0.00013 2.06427 A9 2.12017 -0.00001 0.00000 0.00013 0.00013 2.12030 A10 2.07543 0.00000 0.00000 -0.00005 -0.00005 2.07538 A11 2.10957 -0.00007 0.00000 -0.00015 -0.00015 2.10942 A12 2.09317 0.00004 0.00000 0.00024 0.00024 2.09341 A13 2.00043 0.00004 0.00000 0.00024 0.00024 2.00067 A14 1.46309 0.00007 0.00000 0.00066 0.00066 1.46375 A15 2.01012 0.00000 0.00000 -0.00008 -0.00008 2.01004 A16 2.09419 -0.00001 0.00000 -0.00023 -0.00023 2.09396 A17 2.09048 -0.00002 0.00000 -0.00018 -0.00018 2.09030 A18 1.37597 0.00005 0.00000 -0.00066 -0.00066 1.37531 A19 2.08986 0.00001 0.00000 0.00009 0.00009 2.08995 A20 2.09364 0.00002 0.00000 0.00028 0.00028 2.09392 A21 2.01007 -0.00001 0.00000 -0.00003 -0.00003 2.01004 A22 1.37600 0.00005 0.00000 0.00035 0.00035 1.37635 D1 1.42444 0.00001 0.00000 0.00040 0.00040 1.42484 D2 -2.13390 -0.00004 0.00000 -0.00063 -0.00063 -2.13452 D3 -2.79666 0.00008 0.00000 0.00134 0.00134 -2.79532 D4 0.57997 0.00006 0.00000 0.00131 0.00131 0.58128 D5 -0.09369 0.00003 0.00000 0.00029 0.00029 -0.09341 D6 -3.00025 0.00001 0.00000 0.00026 0.00026 -2.99999 D7 0.86250 -0.00004 0.00000 -0.00025 -0.00025 0.86225 D8 2.91036 -0.00003 0.00000 -0.00072 -0.00072 2.90964 D9 0.00104 0.00001 0.00000 -0.00047 -0.00047 0.00057 D10 0.00233 -0.00005 0.00000 -0.00075 -0.00075 0.00158 D11 -2.90700 -0.00001 0.00000 -0.00049 -0.00049 -2.90749 D12 -0.58319 0.00001 0.00000 0.00072 0.00072 -0.58247 D13 2.99993 -0.00003 0.00000 -0.00019 -0.00019 2.99973 D14 2.79209 0.00005 0.00000 0.00099 0.00099 2.79308 D15 0.09203 0.00002 0.00000 0.00007 0.00007 0.09210 D16 2.13545 -0.00003 0.00000 -0.00073 -0.00073 2.13471 D17 -1.42570 0.00001 0.00000 0.00014 0.00014 -1.42556 D18 -0.85940 -0.00004 0.00000 0.00011 0.00011 -0.85929 D19 -1.98730 -0.00002 0.00000 -0.00031 -0.00031 -1.98761 D20 1.59337 0.00004 0.00000 0.00089 0.00089 1.59426 D21 -2.67985 -0.00002 0.00000 -0.00085 -0.00085 -2.68069 D22 -0.00151 0.00001 0.00000 -0.00003 -0.00003 -0.00155 D23 0.00146 -0.00008 0.00000 -0.00207 -0.00207 -0.00060 D24 2.67980 -0.00004 0.00000 -0.00125 -0.00125 2.67854 D25 -1.59649 0.00005 0.00000 0.00033 0.00033 -1.59616 D26 1.98714 0.00001 0.00000 -0.00053 -0.00053 1.98662 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001662 0.001800 YES RMS Displacement 0.000528 0.001200 YES Predicted change in Energy=-3.178746D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0709 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0742 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3699 -DE/DX = 0.0 ! ! R4 R(2,13) 2.3485 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0745 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3944 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0745 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3701 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0707 -DE/DX = 0.0001 ! ! R10 R(8,10) 1.0743 -DE/DX = 0.0 ! ! R11 R(9,15) 2.347 -DE/DX = 0.0001 ! ! R12 R(11,12) 1.0708 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0738 -DE/DX = -0.0001 ! ! R14 R(11,14) 1.376 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.0737 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0708 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.678 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.7986 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9962 -DE/DX = 0.0 ! ! A4 A(1,2,13) 83.8481 -DE/DX = 0.0 ! ! A5 A(1,4,5) 118.9253 -DE/DX = 0.0 ! ! A6 A(1,4,6) 121.4588 -DE/DX = 0.0 ! ! A7 A(5,4,6) 118.2718 -DE/DX = 0.0 ! ! A8 A(4,6,7) 118.2813 -DE/DX = 0.0 ! ! A9 A(4,6,8) 121.4766 -DE/DX = 0.0 ! ! A10 A(7,6,8) 118.9134 -DE/DX = 0.0 ! ! A11 A(6,8,9) 120.8694 -DE/DX = -0.0001 ! ! A12 A(6,8,10) 119.9297 -DE/DX = 0.0 ! ! A13 A(9,8,10) 114.6161 -DE/DX = 0.0 ! ! A14 A(8,9,15) 83.829 -DE/DX = 0.0001 ! ! A15 A(12,11,13) 115.1712 -DE/DX = 0.0 ! ! A16 A(12,11,14) 119.9884 -DE/DX = 0.0 ! ! A17 A(13,11,14) 119.7755 -DE/DX = 0.0 ! ! A18 A(2,13,11) 78.8374 -DE/DX = 0.0 ! ! A19 A(11,14,15) 119.7402 -DE/DX = 0.0 ! ! A20 A(11,14,16) 119.9567 -DE/DX = 0.0 ! ! A21 A(15,14,16) 115.1686 -DE/DX = 0.0 ! ! A22 A(9,15,14) 78.8391 -DE/DX = 0.0 ! ! D1 D(3,1,2,13) 81.6141 -DE/DX = 0.0 ! ! D2 D(4,1,2,13) -122.2632 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) -160.2369 -DE/DX = 0.0001 ! ! D4 D(2,1,4,6) 33.2298 -DE/DX = 0.0001 ! ! D5 D(3,1,4,5) -5.3683 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) -171.9015 -DE/DX = 0.0 ! ! D7 D(1,2,13,11) 49.4175 -DE/DX = 0.0 ! ! D8 D(1,4,6,7) 166.7516 -DE/DX = 0.0 ! ! D9 D(1,4,6,8) 0.0594 -DE/DX = 0.0 ! ! D10 D(5,4,6,7) 0.1333 -DE/DX = 0.0 ! ! D11 D(5,4,6,8) -166.559 -DE/DX = 0.0 ! ! D12 D(4,6,8,9) -33.4146 -DE/DX = 0.0 ! ! D13 D(4,6,8,10) 171.8832 -DE/DX = 0.0 ! ! D14 D(7,6,8,9) 159.9749 -DE/DX = 0.0001 ! ! D15 D(7,6,8,10) 5.2727 -DE/DX = 0.0 ! ! D16 D(6,8,9,15) 122.3522 -DE/DX = 0.0 ! ! D17 D(10,8,9,15) -81.6865 -DE/DX = 0.0 ! ! D18 D(8,9,15,14) -49.2399 -DE/DX = 0.0 ! ! D19 D(12,11,13,2) -113.8637 -DE/DX = 0.0 ! ! D20 D(14,11,13,2) 91.2934 -DE/DX = 0.0 ! ! D21 D(12,11,14,15) -153.5438 -DE/DX = 0.0 ! ! D22 D(12,11,14,16) -0.0867 -DE/DX = 0.0 ! ! D23 D(13,11,14,15) 0.0839 -DE/DX = -0.0001 ! ! D24 D(13,11,14,16) 153.541 -DE/DX = 0.0 ! ! D25 D(11,14,15,9) -91.4719 -DE/DX = 0.0 ! ! D26 D(16,14,15,9) 113.8549 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274224 1.510166 -0.419216 2 1 0 -0.982904 1.151874 -1.137670 3 1 0 -0.163452 2.578359 -0.392658 4 6 0 0.049692 0.760453 0.680675 5 1 0 0.494325 1.247462 1.528977 6 6 0 0.077902 -0.632752 0.629146 7 1 0 0.541154 -1.162926 1.440800 8 6 0 -0.215883 -1.312080 -0.523819 9 1 0 -0.940629 -0.933483 -1.215009 10 1 0 -0.061180 -2.373995 -0.574513 11 6 0 1.272191 0.869002 -1.863420 12 1 0 2.035365 1.400090 -1.332301 13 1 0 0.793675 1.422097 -2.649706 14 6 0 1.298792 -0.505784 -1.913475 15 1 0 0.841951 -1.017644 -2.739415 16 1 0 2.083688 -1.043637 -1.422273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070877 0.000000 3 H 1.074249 1.805935 0.000000 4 C 1.369946 2.127404 2.121852 0.000000 5 H 2.110719 3.049975 2.428299 1.074473 0.000000 6 C 2.411462 2.726140 3.378397 1.394442 2.125631 7 H 3.357070 3.785441 4.225547 2.125725 2.412454 8 C 2.824786 2.652585 3.893002 2.411789 3.357025 9 H 2.654958 2.087219 3.689621 2.728328 3.787489 10 H 3.893098 3.687612 4.956747 3.378247 4.224714 11 C 2.210931 2.385830 2.673222 2.824661 3.500952 12 H 2.485969 3.034706 2.665716 2.898984 3.253461 13 H 2.474520 2.348511 2.710591 3.476021 4.193030 14 C 2.961628 2.925037 3.736707 3.145349 3.946075 15 H 3.608184 3.256147 4.410141 3.935266 4.844658 16 H 3.617704 3.782229 4.385043 3.437189 4.060182 6 7 8 9 10 6 C 0.000000 7 H 1.074463 0.000000 8 C 1.370081 2.110705 0.000000 9 H 2.128086 3.049860 1.070671 0.000000 10 H 2.121336 2.427135 1.074322 1.805198 0.000000 11 C 3.145549 3.947280 2.960746 2.926767 3.735799 12 H 3.436769 4.061011 3.616300 3.783631 4.383316 13 H 3.935175 4.845446 3.607538 3.258056 4.409934 14 C 2.823404 3.501001 2.208053 2.384490 2.670685 15 H 3.475502 4.193541 2.472766 2.347017 2.709637 16 H 2.898331 3.254355 2.483406 3.033412 2.662519 11 12 13 14 15 11 C 0.000000 12 H 1.070783 0.000000 13 H 1.073842 1.810479 0.000000 14 C 1.375954 2.124301 2.124595 0.000000 15 H 2.124125 3.041323 2.441867 1.073724 0.000000 16 H 2.123989 2.445860 3.041475 1.070807 1.810373 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 -0.430884 1.411957 -0.494400 2 1 0 -0.125175 1.042466 -1.451894 3 1 0 -0.361488 2.478055 -0.382014 4 6 0 -1.294990 0.695304 0.290765 5 1 0 -1.830527 1.203142 1.071657 6 6 0 -1.292432 -0.699135 0.290568 7 1 0 -1.827864 -1.209310 1.069994 8 6 0 -0.424969 -1.412823 -0.493830 9 1 0 -0.121138 -1.044750 -1.452238 10 1 0 -0.352666 -2.478684 -0.380338 11 6 0 1.529032 0.690200 0.230870 12 1 0 1.421858 1.224679 1.152512 13 1 0 2.035882 1.224469 -0.550665 14 6 0 1.530289 -0.685752 0.229933 15 1 0 2.039382 -1.217395 -0.551773 16 1 0 1.425453 -1.221179 1.151321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455492 3.6242435 2.3547232 ********************************************************************** 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 -- -11.17187 -11.17140 -11.16237 -11.16213 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01488 -0.97892 -0.84877 Alpha occ. eigenvalues -- -0.79317 -0.71239 -0.67580 -0.63968 -0.59520 Alpha occ. eigenvalues -- -0.56717 -0.56496 -0.51453 -0.50038 -0.48111 Alpha occ. eigenvalues -- -0.47759 -0.30295 -0.30083 Alpha virt. eigenvalues -- 0.14241 0.17296 0.26626 0.28091 0.31646 Alpha virt. eigenvalues -- 0.32854 0.33400 0.33554 0.35651 0.39606 Alpha virt. eigenvalues -- 0.39626 0.43799 0.44670 0.49572 0.53391 Alpha virt. eigenvalues -- 0.60227 0.66372 0.83949 0.88188 0.92839 Alpha virt. eigenvalues -- 0.97467 1.00368 1.00718 1.02727 1.06613 Alpha virt. eigenvalues -- 1.08578 1.08633 1.10665 1.12710 1.18703 Alpha virt. eigenvalues -- 1.20792 1.30191 1.31993 1.32445 1.33317 Alpha virt. eigenvalues -- 1.37296 1.38084 1.39957 1.42613 1.44082 Alpha virt. eigenvalues -- 1.47231 1.52618 1.57283 1.63119 1.67559 Alpha virt. eigenvalues -- 1.78617 1.88045 1.92903 2.21307 2.29904 Alpha virt. eigenvalues -- 2.77290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307645 0.400346 0.391062 0.464863 -0.038970 -0.101972 2 H 0.400346 0.464866 -0.024136 -0.053709 0.001903 0.000353 3 H 0.391062 -0.024136 0.470163 -0.046069 -0.002537 0.003344 4 C 0.464863 -0.053709 -0.046069 5.237628 0.406056 0.426747 5 H -0.038970 0.001903 -0.002537 0.406056 0.451167 -0.038909 6 C -0.101972 0.000353 0.003344 0.426747 -0.038909 5.237800 7 H 0.002421 0.000042 -0.000044 -0.038904 -0.001632 0.406108 8 C -0.029690 -0.000048 0.000194 -0.101915 0.002419 0.464836 9 H -0.000048 0.004269 -0.000035 0.000369 0.000042 -0.053550 10 H 0.000195 -0.000035 -0.000001 0.003351 -0.000044 -0.046134 11 C 0.057194 -0.018100 -0.005106 -0.028578 0.000679 -0.023515 12 H -0.009997 0.000589 -0.000222 -0.003422 0.000068 0.000716 13 H -0.010732 -0.001606 -0.000035 0.000489 -0.000006 0.000116 14 C -0.016110 -0.004681 0.000405 -0.023467 -0.000029 -0.028832 15 H 0.001089 0.000160 -0.000009 0.000117 0.000001 0.000495 16 H 0.000842 0.000012 -0.000011 0.000719 0.000006 -0.003451 7 8 9 10 11 12 1 C 0.002421 -0.029690 -0.000048 0.000195 0.057194 -0.009997 2 H 0.000042 -0.000048 0.004269 -0.000035 -0.018100 0.000589 3 H -0.000044 0.000194 -0.000035 -0.000001 -0.005106 -0.000222 4 C -0.038904 -0.101915 0.000369 0.003351 -0.028578 -0.003422 5 H -0.001632 0.002419 0.000042 -0.000044 0.000679 0.000068 6 C 0.406108 0.464836 -0.053550 -0.046134 -0.023515 0.000716 7 H 0.451121 -0.038994 0.001901 -0.002552 -0.000030 0.000006 8 C -0.038994 5.308382 0.400307 0.391012 -0.016210 0.000840 9 H 0.001901 0.400307 0.464829 -0.024216 -0.004685 0.000011 10 H -0.002552 0.391012 -0.024216 0.470463 0.000410 -0.000011 11 C -0.000030 -0.016210 -0.004685 0.000410 5.343250 0.396614 12 H 0.000006 0.000840 0.000011 -0.000011 0.396614 0.461689 13 H 0.000001 0.001090 0.000160 -0.000009 0.392400 -0.024573 14 C 0.000677 0.057077 -0.018247 -0.005153 0.439468 -0.046143 15 H -0.000007 -0.010821 -0.001621 -0.000033 -0.049496 0.002164 16 H 0.000067 -0.010128 0.000593 -0.000225 -0.046149 -0.002516 13 14 15 16 1 C -0.010732 -0.016110 0.001089 0.000842 2 H -0.001606 -0.004681 0.000160 0.000012 3 H -0.000035 0.000405 -0.000009 -0.000011 4 C 0.000489 -0.023467 0.000117 0.000719 5 H -0.000006 -0.000029 0.000001 0.000006 6 C 0.000116 -0.028832 0.000495 -0.003451 7 H 0.000001 0.000677 -0.000007 0.000067 8 C 0.001090 0.057077 -0.010821 -0.010128 9 H 0.000160 -0.018247 -0.001621 0.000593 10 H -0.000009 -0.005153 -0.000033 -0.000225 11 C 0.392400 0.439468 -0.049496 -0.046149 12 H -0.024573 -0.046143 0.002164 -0.002516 13 H 0.478577 -0.049481 -0.002412 0.002162 14 C -0.049481 5.344037 0.392391 0.396634 15 H -0.002412 0.392391 0.478598 -0.024568 16 H 0.002162 0.396634 -0.024568 0.461725 Mulliken charges: 1 1 C -0.418138 2 H 0.229775 3 H 0.213036 4 C -0.244274 5 H 0.219787 6 C -0.244151 7 H 0.219819 8 C -0.418352 9 H 0.229922 10 H 0.212981 11 C -0.438144 12 H 0.224187 13 H 0.213859 14 C -0.438546 15 H 0.213952 16 H 0.224288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024673 4 C -0.024487 6 C -0.024332 8 C 0.024551 11 C -0.000098 14 C -0.000307 Electronic spatial extent (au): = 597.2136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5719 Y= 0.0001 Z= -0.0646 Tot= 0.5755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4389 YY= -35.8790 ZZ= -37.4493 XY= -0.0085 XZ= -3.1333 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8498 YY= 2.7100 ZZ= 1.1398 XY= -0.0085 XZ= -3.1333 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5867 YYY= 0.0172 ZZZ= -0.4210 XYY= 1.5810 XXY= -0.0103 XXZ= 2.4912 XZZ= 1.1437 YZZ= 0.0003 YYZ= 1.1527 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1427 YYYY= -301.8441 ZZZZ= -99.5626 XXXY= -0.0253 XXXZ= -20.6245 YYYX= -0.0415 YYYZ= -0.0409 ZZZX= -4.3712 ZZZY= 0.0175 XXYY= -119.1769 XXZZ= -80.2016 YYZZ= -69.6666 XXYZ= -0.0142 YYXZ= -5.4958 ZZXY= -0.0045 N-N= 2.275575726124D+02 E-N=-9.934154152159D+02 KE= 2.311840648726D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FTS|RHF|3-21G|C6H10|LH2313|30-Nov-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||dielsalder_ts_opt_lh2313||0,1|C,-0.2742239271,1.510166 0001,-0.4192161823|H,-0.9829039234,1.1518744631,-1.1376704106|H,-0.163 4519048,2.578358745,-0.3926578581|C,0.0496919142,0.7604526464,0.680675 2928|H,0.4943252823,1.2474615127,1.5289766223|C,0.0779015288,-0.632751 6404,0.6291455672|H,0.5411535594,-1.1629256554,1.4408001237|C,-0.21588 27157,-1.3120799122,-0.5238185212|H,-0.9406293551,-0.9334831727,-1.215 0087627|H,-0.0611797373,-2.3739953167,-0.5745131318|C,1.2721909686,0.8 690019367,-1.8634203747|H,2.0353650945,1.4000897624,-1.3323011741|H,0. 7936751455,1.422096802,-2.6497062709|C,1.2987924623,-0.5057837505,-1.9 134745006|H,0.8419510813,-1.017644009,-2.7394152071|H,2.0836880466,-1. 0436373913,-1.4222725917||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6 032078|RMSD=5.003e-009|RMSF=6.335e-005|Dipole=0.0789703,0.0090486,-0.2 120068|Quadrupole=-1.7864645,2.006137,-0.2196725,-0.1803729,2.868399,0 .13952|PG=C01 [X(C6H10)]||@ TIMES HAVE CHANGED. IN THE BIBLE WHEN AN ASS SPOKE IT WAS CONSIDERED A MIRACLE. Job cpu time: 0 days 0 hours 3 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 12:53:22 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" ------------------------ dielsalder_ts_opt_lh2313 ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.2742239271,1.5101660001,-0.4192161823 H,0,-0.9829039234,1.1518744631,-1.1376704106 H,0,-0.1634519048,2.578358745,-0.3926578581 C,0,0.0496919142,0.7604526464,0.6806752928 H,0,0.4943252823,1.2474615127,1.5289766223 C,0,0.0779015288,-0.6327516404,0.6291455672 H,0,0.5411535594,-1.1629256554,1.4408001237 C,0,-0.2158827157,-1.3120799122,-0.5238185212 H,0,-0.9406293551,-0.9334831727,-1.2150087627 H,0,-0.0611797373,-2.3739953167,-0.5745131318 C,0,1.2721909686,0.8690019367,-1.8634203747 H,0,2.0353650945,1.4000897624,-1.3323011741 H,0,0.7936751455,1.422096802,-2.6497062709 C,0,1.2987924623,-0.5057837505,-1.9134745006 H,0,0.8419510813,-1.017644009,-2.7394152071 H,0,2.0836880466,-1.0436373913,-1.4222725917 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0709 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3699 calculate D2E/DX2 analytically ! ! R4 R(2,13) 2.3485 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0745 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3944 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0745 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3701 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0707 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(9,15) 2.347 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0708 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0738 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.376 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0737 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0708 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.678 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.7986 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.9962 calculate D2E/DX2 analytically ! ! A4 A(1,2,13) 83.8481 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 118.9253 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 121.4588 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 118.2718 calculate D2E/DX2 analytically ! ! A8 A(4,6,7) 118.2813 calculate D2E/DX2 analytically ! ! A9 A(4,6,8) 121.4766 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 118.9134 calculate D2E/DX2 analytically ! ! A11 A(6,8,9) 120.8694 calculate D2E/DX2 analytically ! ! A12 A(6,8,10) 119.9297 calculate D2E/DX2 analytically ! ! A13 A(9,8,10) 114.6161 calculate D2E/DX2 analytically ! ! A14 A(8,9,15) 83.829 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 115.1712 calculate D2E/DX2 analytically ! ! A16 A(12,11,14) 119.9884 calculate D2E/DX2 analytically ! ! A17 A(13,11,14) 119.7755 calculate D2E/DX2 analytically ! ! A18 A(2,13,11) 78.8374 calculate D2E/DX2 analytically ! ! A19 A(11,14,15) 119.7402 calculate D2E/DX2 analytically ! ! A20 A(11,14,16) 119.9567 calculate D2E/DX2 analytically ! ! A21 A(15,14,16) 115.1686 calculate D2E/DX2 analytically ! ! A22 A(9,15,14) 78.8391 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,13) 81.6141 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,13) -122.2632 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) -160.2369 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 33.2298 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -5.3683 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) -171.9015 calculate D2E/DX2 analytically ! ! D7 D(1,2,13,11) 49.4175 calculate D2E/DX2 analytically ! ! D8 D(1,4,6,7) 166.7516 calculate D2E/DX2 analytically ! ! D9 D(1,4,6,8) 0.0594 calculate D2E/DX2 analytically ! ! D10 D(5,4,6,7) 0.1333 calculate D2E/DX2 analytically ! ! D11 D(5,4,6,8) -166.559 calculate D2E/DX2 analytically ! ! D12 D(4,6,8,9) -33.4146 calculate D2E/DX2 analytically ! ! D13 D(4,6,8,10) 171.8832 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,9) 159.9749 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,10) 5.2727 calculate D2E/DX2 analytically ! ! D16 D(6,8,9,15) 122.3522 calculate D2E/DX2 analytically ! ! D17 D(10,8,9,15) -81.6865 calculate D2E/DX2 analytically ! ! D18 D(8,9,15,14) -49.2399 calculate D2E/DX2 analytically ! ! D19 D(12,11,13,2) -113.8637 calculate D2E/DX2 analytically ! ! D20 D(14,11,13,2) 91.2934 calculate D2E/DX2 analytically ! ! D21 D(12,11,14,15) -153.5438 calculate D2E/DX2 analytically ! ! D22 D(12,11,14,16) -0.0867 calculate D2E/DX2 analytically ! ! D23 D(13,11,14,15) 0.0839 calculate D2E/DX2 analytically ! ! D24 D(13,11,14,16) 153.541 calculate D2E/DX2 analytically ! ! D25 D(11,14,15,9) -91.4719 calculate D2E/DX2 analytically ! ! D26 D(16,14,15,9) 113.8549 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.274224 1.510166 -0.419216 2 1 0 -0.982904 1.151874 -1.137670 3 1 0 -0.163452 2.578359 -0.392658 4 6 0 0.049692 0.760453 0.680675 5 1 0 0.494325 1.247462 1.528977 6 6 0 0.077902 -0.632752 0.629146 7 1 0 0.541154 -1.162926 1.440800 8 6 0 -0.215883 -1.312080 -0.523819 9 1 0 -0.940629 -0.933483 -1.215009 10 1 0 -0.061180 -2.373995 -0.574513 11 6 0 1.272191 0.869002 -1.863420 12 1 0 2.035365 1.400090 -1.332301 13 1 0 0.793675 1.422097 -2.649706 14 6 0 1.298792 -0.505784 -1.913475 15 1 0 0.841951 -1.017644 -2.739415 16 1 0 2.083688 -1.043637 -1.422273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070877 0.000000 3 H 1.074249 1.805935 0.000000 4 C 1.369946 2.127404 2.121852 0.000000 5 H 2.110719 3.049975 2.428299 1.074473 0.000000 6 C 2.411462 2.726140 3.378397 1.394442 2.125631 7 H 3.357070 3.785441 4.225547 2.125725 2.412454 8 C 2.824786 2.652585 3.893002 2.411789 3.357025 9 H 2.654958 2.087219 3.689621 2.728328 3.787489 10 H 3.893098 3.687612 4.956747 3.378247 4.224714 11 C 2.210931 2.385830 2.673222 2.824661 3.500952 12 H 2.485969 3.034706 2.665716 2.898984 3.253461 13 H 2.474520 2.348511 2.710591 3.476021 4.193030 14 C 2.961628 2.925037 3.736707 3.145349 3.946075 15 H 3.608184 3.256147 4.410141 3.935266 4.844658 16 H 3.617704 3.782229 4.385043 3.437189 4.060182 6 7 8 9 10 6 C 0.000000 7 H 1.074463 0.000000 8 C 1.370081 2.110705 0.000000 9 H 2.128086 3.049860 1.070671 0.000000 10 H 2.121336 2.427135 1.074322 1.805198 0.000000 11 C 3.145549 3.947280 2.960746 2.926767 3.735799 12 H 3.436769 4.061011 3.616300 3.783631 4.383316 13 H 3.935175 4.845446 3.607538 3.258056 4.409934 14 C 2.823404 3.501001 2.208053 2.384490 2.670685 15 H 3.475502 4.193541 2.472766 2.347017 2.709637 16 H 2.898331 3.254355 2.483406 3.033412 2.662519 11 12 13 14 15 11 C 0.000000 12 H 1.070783 0.000000 13 H 1.073842 1.810479 0.000000 14 C 1.375954 2.124301 2.124595 0.000000 15 H 2.124125 3.041323 2.441867 1.073724 0.000000 16 H 2.123989 2.445860 3.041475 1.070807 1.810373 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 -0.430884 1.411957 -0.494400 2 1 0 -0.125175 1.042466 -1.451894 3 1 0 -0.361488 2.478055 -0.382014 4 6 0 -1.294990 0.695304 0.290765 5 1 0 -1.830527 1.203142 1.071657 6 6 0 -1.292432 -0.699135 0.290568 7 1 0 -1.827864 -1.209310 1.069994 8 6 0 -0.424969 -1.412823 -0.493830 9 1 0 -0.121138 -1.044750 -1.452238 10 1 0 -0.352666 -2.478684 -0.380338 11 6 0 1.529032 0.690200 0.230870 12 1 0 1.421858 1.224679 1.152512 13 1 0 2.035882 1.224469 -0.550665 14 6 0 1.530289 -0.685752 0.229933 15 1 0 2.039382 -1.217395 -0.551773 16 1 0 1.425453 -1.221179 1.151321 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455492 3.6242435 2.3547232 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 227.5575726124 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= 5.70D-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\lh2313\Desktop\dielsalder_ts_opt_lh2313.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724156. 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) = -231.603207796 A.U. after 1 cycles NFock= 1 Conv=0.89D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.27D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-03 3.06D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.84D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.04D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.84D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-08 4.01D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.96D-09 1.03D-05. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.67D-11 2.66D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.28D-12 1.87D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 32 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.00D-02 9.58D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.01D-03 1.15D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.73D-05 8.98D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 8.75D-08 7.29D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 5.04D-10 3.27D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.61D-12 2.48D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.03D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** 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 -- -11.17187 -11.17140 -11.16237 -11.16213 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09753 -1.01488 -0.97892 -0.84877 Alpha occ. eigenvalues -- -0.79317 -0.71239 -0.67580 -0.63968 -0.59520 Alpha occ. eigenvalues -- -0.56717 -0.56496 -0.51453 -0.50038 -0.48111 Alpha occ. eigenvalues -- -0.47759 -0.30295 -0.30083 Alpha virt. eigenvalues -- 0.14241 0.17296 0.26626 0.28091 0.31646 Alpha virt. eigenvalues -- 0.32854 0.33400 0.33554 0.35651 0.39606 Alpha virt. eigenvalues -- 0.39626 0.43799 0.44670 0.49572 0.53391 Alpha virt. eigenvalues -- 0.60227 0.66372 0.83949 0.88188 0.92839 Alpha virt. eigenvalues -- 0.97467 1.00368 1.00718 1.02727 1.06613 Alpha virt. eigenvalues -- 1.08578 1.08633 1.10665 1.12710 1.18703 Alpha virt. eigenvalues -- 1.20792 1.30191 1.31993 1.32445 1.33317 Alpha virt. eigenvalues -- 1.37296 1.38084 1.39957 1.42613 1.44082 Alpha virt. eigenvalues -- 1.47231 1.52618 1.57283 1.63119 1.67559 Alpha virt. eigenvalues -- 1.78617 1.88045 1.92903 2.21307 2.29904 Alpha virt. eigenvalues -- 2.77290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.307645 0.400346 0.391062 0.464863 -0.038970 -0.101972 2 H 0.400346 0.464866 -0.024136 -0.053709 0.001903 0.000353 3 H 0.391062 -0.024136 0.470163 -0.046069 -0.002537 0.003344 4 C 0.464863 -0.053709 -0.046069 5.237628 0.406056 0.426747 5 H -0.038970 0.001903 -0.002537 0.406056 0.451167 -0.038909 6 C -0.101972 0.000353 0.003344 0.426747 -0.038909 5.237800 7 H 0.002421 0.000042 -0.000044 -0.038904 -0.001632 0.406108 8 C -0.029690 -0.000048 0.000194 -0.101915 0.002419 0.464836 9 H -0.000048 0.004269 -0.000035 0.000369 0.000042 -0.053550 10 H 0.000195 -0.000035 -0.000001 0.003351 -0.000044 -0.046134 11 C 0.057194 -0.018100 -0.005106 -0.028578 0.000679 -0.023515 12 H -0.009997 0.000589 -0.000222 -0.003422 0.000068 0.000716 13 H -0.010732 -0.001606 -0.000035 0.000489 -0.000006 0.000116 14 C -0.016110 -0.004681 0.000405 -0.023467 -0.000029 -0.028832 15 H 0.001089 0.000160 -0.000009 0.000117 0.000001 0.000495 16 H 0.000842 0.000012 -0.000011 0.000719 0.000006 -0.003451 7 8 9 10 11 12 1 C 0.002421 -0.029690 -0.000048 0.000195 0.057194 -0.009997 2 H 0.000042 -0.000048 0.004269 -0.000035 -0.018100 0.000589 3 H -0.000044 0.000194 -0.000035 -0.000001 -0.005106 -0.000222 4 C -0.038904 -0.101915 0.000369 0.003351 -0.028578 -0.003422 5 H -0.001632 0.002419 0.000042 -0.000044 0.000679 0.000068 6 C 0.406108 0.464836 -0.053550 -0.046134 -0.023515 0.000716 7 H 0.451121 -0.038994 0.001901 -0.002552 -0.000030 0.000006 8 C -0.038994 5.308383 0.400307 0.391012 -0.016210 0.000840 9 H 0.001901 0.400307 0.464829 -0.024216 -0.004685 0.000011 10 H -0.002552 0.391012 -0.024216 0.470463 0.000410 -0.000011 11 C -0.000030 -0.016210 -0.004685 0.000410 5.343250 0.396614 12 H 0.000006 0.000840 0.000011 -0.000011 0.396614 0.461689 13 H 0.000001 0.001090 0.000160 -0.000009 0.392400 -0.024573 14 C 0.000677 0.057077 -0.018247 -0.005153 0.439468 -0.046143 15 H -0.000007 -0.010821 -0.001621 -0.000033 -0.049496 0.002164 16 H 0.000067 -0.010128 0.000593 -0.000225 -0.046149 -0.002516 13 14 15 16 1 C -0.010732 -0.016110 0.001089 0.000842 2 H -0.001606 -0.004681 0.000160 0.000012 3 H -0.000035 0.000405 -0.000009 -0.000011 4 C 0.000489 -0.023467 0.000117 0.000719 5 H -0.000006 -0.000029 0.000001 0.000006 6 C 0.000116 -0.028832 0.000495 -0.003451 7 H 0.000001 0.000677 -0.000007 0.000067 8 C 0.001090 0.057077 -0.010821 -0.010128 9 H 0.000160 -0.018247 -0.001621 0.000593 10 H -0.000009 -0.005153 -0.000033 -0.000225 11 C 0.392400 0.439468 -0.049496 -0.046149 12 H -0.024573 -0.046143 0.002164 -0.002516 13 H 0.478577 -0.049481 -0.002412 0.002162 14 C -0.049481 5.344037 0.392391 0.396634 15 H -0.002412 0.392391 0.478598 -0.024568 16 H 0.002162 0.396634 -0.024568 0.461725 Mulliken charges: 1 1 C -0.418138 2 H 0.229775 3 H 0.213036 4 C -0.244274 5 H 0.219787 6 C -0.244151 7 H 0.219819 8 C -0.418352 9 H 0.229922 10 H 0.212981 11 C -0.438144 12 H 0.224187 13 H 0.213859 14 C -0.438546 15 H 0.213952 16 H 0.224288 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024673 4 C -0.024487 6 C -0.024332 8 C 0.024551 11 C -0.000098 14 C -0.000307 APT charges: 1 1 C 0.065396 2 H 0.012573 3 H 0.016511 4 C -0.108849 5 H 0.029502 6 C -0.109501 7 H 0.029501 8 C 0.066076 9 H 0.012569 10 H 0.016323 11 C -0.048051 12 H 0.009118 13 H 0.023909 14 C -0.048137 15 H 0.023943 16 H 0.009117 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.094480 4 C -0.079347 6 C -0.080000 8 C 0.094968 11 C -0.015024 14 C -0.015077 Electronic spatial extent (au): = 597.2136 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5719 Y= 0.0001 Z= -0.0646 Tot= 0.5755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4389 YY= -35.8790 ZZ= -37.4493 XY= -0.0085 XZ= -3.1333 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8498 YY= 2.7100 ZZ= 1.1398 XY= -0.0085 XZ= -3.1333 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5867 YYY= 0.0172 ZZZ= -0.4210 XYY= 1.5810 XXY= -0.0103 XXZ= 2.4912 XZZ= 1.1437 YZZ= 0.0003 YYZ= 1.1527 XYZ= 0.0027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1427 YYYY= -301.8441 ZZZZ= -99.5626 XXXY= -0.0253 XXXZ= -20.6245 YYYX= -0.0415 YYYZ= -0.0409 ZZZX= -4.3712 ZZZY= 0.0175 XXYY= -119.1769 XXZZ= -80.2016 YYZZ= -69.6666 XXYZ= -0.0142 YYXZ= -5.4958 ZZXY= -0.0045 N-N= 2.275575726124D+02 E-N=-9.934154151166D+02 KE= 2.311840648357D+02 Exact polarizability: 65.863 -0.005 73.836 -7.846 -0.016 45.329 Approx polarizability: 63.460 0.000 72.911 -9.117 -0.017 42.210 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.4013 -3.4110 -0.1713 0.0003 0.0007 0.0008 Low frequencies --- 4.6729 166.7362 284.3513 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8832717 2.3415794 1.2192061 Diagonal vibrational hyperpolarizability: 63.0273479 0.0155318 -4.2673089 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.4013 166.7357 284.3513 Red. masses -- 7.0068 2.0106 4.4023 Frc consts -- 2.7651 0.0329 0.2097 IR Inten -- 9.3260 0.6931 1.1453 Raman Activ -- 185.9366 0.1522 5.9223 Depolar (P) -- 0.4422 0.7498 0.7498 Depolar (U) -- 0.6132 0.8570 0.8570 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.08 -0.05 0.04 0.06 0.24 -0.15 0.09 2 1 -0.24 0.07 -0.18 -0.10 0.12 0.02 0.06 -0.12 0.02 3 1 0.11 -0.06 0.02 -0.05 0.03 0.14 0.35 -0.16 0.11 4 6 -0.02 -0.10 0.04 -0.01 -0.02 0.05 0.12 -0.05 0.06 5 1 -0.12 0.00 -0.09 0.00 -0.09 0.10 0.23 -0.02 0.12 6 6 -0.02 0.10 0.04 0.01 -0.02 -0.05 -0.12 -0.05 -0.06 7 1 -0.12 0.00 -0.09 0.00 -0.09 -0.10 -0.23 -0.02 -0.11 8 6 0.33 0.09 0.08 0.05 0.04 -0.06 -0.24 -0.15 -0.09 9 1 -0.24 -0.08 -0.18 0.10 0.12 -0.02 -0.06 -0.12 -0.02 10 1 0.11 0.06 0.02 0.05 0.03 -0.14 -0.35 -0.16 -0.11 11 6 -0.32 0.14 -0.11 0.07 -0.02 -0.17 -0.06 0.19 -0.07 12 1 0.20 -0.02 0.05 0.21 0.23 -0.30 0.04 0.26 -0.09 13 1 0.20 -0.04 0.09 0.04 -0.27 -0.36 -0.03 0.13 -0.11 14 6 -0.32 -0.14 -0.11 -0.07 -0.02 0.17 0.05 0.19 0.07 15 1 0.20 0.04 0.09 -0.04 -0.27 0.36 0.03 0.13 0.11 16 1 0.20 0.02 0.05 -0.21 0.23 0.30 -0.05 0.26 0.09 4 5 6 A A A Frequencies -- 324.5492 427.0543 476.4870 Red. masses -- 2.7566 2.5598 2.6355 Frc consts -- 0.1711 0.2751 0.3525 IR Inten -- 0.5665 0.2504 2.9932 Raman Activ -- 10.2487 8.2677 7.0833 Depolar (P) -- 0.6210 0.7172 0.7499 Depolar (U) -- 0.7662 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.04 -0.16 -0.01 0.22 0.03 -0.04 0.03 -0.03 2 1 -0.14 -0.14 -0.15 0.00 0.46 -0.06 -0.30 0.05 -0.13 3 1 -0.03 -0.03 -0.28 -0.04 0.20 0.33 0.14 0.01 0.05 4 6 0.16 0.00 0.09 0.10 0.00 -0.06 0.05 0.05 0.07 5 1 0.37 0.03 0.22 0.16 -0.12 0.07 0.21 0.02 0.21 6 6 0.16 0.00 0.09 0.10 0.00 -0.06 -0.05 0.05 -0.07 7 1 0.37 -0.03 0.22 0.16 0.12 0.07 -0.21 0.02 -0.21 8 6 -0.04 0.04 -0.16 -0.01 -0.22 0.03 0.04 0.03 0.03 9 1 -0.13 0.14 -0.15 0.00 -0.47 -0.06 0.30 0.06 0.13 10 1 -0.03 0.03 -0.28 -0.04 -0.20 0.33 -0.14 0.01 -0.05 11 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 -0.22 -0.08 -0.06 12 1 -0.27 0.00 0.05 -0.10 -0.01 -0.01 -0.33 -0.07 -0.09 13 1 0.00 0.00 0.15 -0.05 -0.01 0.01 -0.29 -0.01 -0.05 14 6 -0.11 0.00 0.07 -0.08 0.00 -0.01 0.22 -0.08 0.06 15 1 0.00 0.00 0.15 -0.05 0.01 0.01 0.29 -0.01 0.05 16 1 -0.26 0.00 0.05 -0.09 0.01 -0.01 0.33 -0.07 0.08 7 8 9 A A A Frequencies -- 567.5866 668.8530 730.8598 Red. masses -- 2.6465 2.0082 1.1030 Frc consts -- 0.5023 0.5293 0.3471 IR Inten -- 0.5509 0.2295 4.1017 Raman Activ -- 6.5091 1.1975 15.1353 Depolar (P) -- 0.7498 0.7500 0.6000 Depolar (U) -- 0.8570 0.8571 0.7500 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.02 -0.09 -0.02 -0.07 0.07 0.00 0.00 0.01 2 1 -0.28 -0.14 -0.10 -0.06 -0.47 0.22 -0.05 0.05 -0.02 3 1 0.01 -0.03 -0.15 0.11 -0.04 -0.33 0.00 0.00 0.06 4 6 0.13 0.00 0.14 -0.11 0.11 0.10 -0.02 0.00 0.02 5 1 0.37 -0.05 0.34 -0.24 0.02 0.07 -0.03 0.00 0.01 6 6 -0.13 0.00 -0.14 0.11 0.11 -0.10 -0.02 0.00 0.02 7 1 -0.37 -0.05 -0.34 0.24 0.02 -0.07 -0.04 0.00 0.01 8 6 0.09 -0.02 0.09 0.02 -0.07 -0.07 0.00 0.00 0.01 9 1 0.28 -0.14 0.10 0.06 -0.47 -0.22 -0.05 -0.05 -0.02 10 1 -0.01 -0.03 0.15 -0.11 -0.04 0.33 0.00 0.00 0.06 11 6 0.13 0.04 0.06 0.00 0.00 0.00 0.03 0.01 -0.05 12 1 0.09 0.00 0.08 0.03 0.00 0.00 -0.43 -0.09 -0.05 13 1 0.14 0.05 0.08 -0.03 -0.01 -0.03 0.45 0.09 0.27 14 6 -0.12 0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 -0.05 15 1 -0.14 0.05 -0.08 0.03 -0.01 0.03 0.45 -0.09 0.27 16 1 -0.09 0.00 -0.08 -0.03 0.00 0.00 -0.43 0.09 -0.05 10 11 12 A A A Frequencies -- 789.5335 867.9439 896.3973 Red. masses -- 1.2067 1.2976 1.4426 Frc consts -- 0.4432 0.5760 0.6830 IR Inten -- 45.8230 0.7279 1.1297 Raman Activ -- 9.6551 107.6564 4.5707 Depolar (P) -- 0.6668 0.2147 0.7492 Depolar (U) -- 0.8001 0.3535 0.8566 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.00 -0.02 0.02 -0.05 0.02 0.04 0.02 2 1 -0.14 0.09 -0.11 -0.32 0.17 -0.21 0.29 -0.13 0.18 3 1 0.36 -0.11 0.29 -0.25 0.04 -0.04 -0.44 0.11 -0.32 4 6 -0.06 0.01 -0.04 -0.04 -0.04 0.01 0.11 -0.03 0.05 5 1 0.37 -0.04 0.28 0.04 -0.04 0.07 -0.09 0.01 -0.12 6 6 -0.06 -0.01 -0.04 -0.04 0.04 0.01 -0.11 -0.03 -0.05 7 1 0.37 0.04 0.29 0.04 0.04 0.07 0.09 0.01 0.12 8 6 0.01 0.05 0.00 -0.02 -0.02 -0.05 -0.02 0.04 -0.02 9 1 -0.14 -0.09 -0.11 -0.32 -0.17 -0.21 -0.29 -0.13 -0.18 10 1 0.36 0.11 0.29 -0.24 -0.04 -0.03 0.44 0.11 0.32 11 6 0.01 -0.01 0.01 0.05 0.06 0.04 -0.04 -0.02 -0.01 12 1 -0.02 0.00 0.00 0.38 0.06 0.09 0.00 0.02 -0.03 13 1 -0.06 0.01 -0.02 0.27 -0.09 0.07 -0.11 -0.01 -0.06 14 6 0.01 0.01 0.01 0.05 -0.06 0.04 0.04 -0.01 0.01 15 1 -0.06 -0.01 -0.02 0.27 0.09 0.07 0.11 -0.02 0.05 16 1 -0.02 0.00 0.00 0.38 -0.06 0.09 -0.01 0.02 0.03 13 14 15 A A A Frequencies -- 966.5410 1045.2375 1090.3564 Red. masses -- 1.0262 1.7376 1.2145 Frc consts -- 0.5648 1.1185 0.8507 IR Inten -- 0.4602 16.8290 18.7658 Raman Activ -- 7.3583 11.2941 6.5092 Depolar (P) -- 0.6252 0.0495 0.1014 Depolar (U) -- 0.7694 0.0944 0.1842 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.04 0.13 0.00 -0.01 0.02 -0.06 2 1 -0.04 0.01 -0.03 -0.10 -0.27 0.10 -0.22 0.10 -0.16 3 1 -0.06 0.01 -0.02 0.33 0.15 -0.43 0.39 -0.03 0.19 4 6 0.00 -0.01 0.00 -0.07 0.10 0.01 0.02 0.03 0.06 5 1 0.02 -0.01 0.01 0.07 0.01 0.18 -0.35 0.14 -0.26 6 6 0.00 0.01 0.00 -0.07 -0.10 0.01 0.02 -0.03 0.06 7 1 0.02 0.01 0.01 0.07 -0.01 0.18 -0.35 -0.14 -0.26 8 6 0.00 0.00 0.00 0.04 -0.13 0.00 -0.01 -0.02 -0.06 9 1 -0.04 -0.01 -0.02 -0.10 0.27 0.10 -0.24 -0.11 -0.17 10 1 -0.06 -0.01 -0.02 0.33 -0.15 -0.42 0.38 0.03 0.18 11 6 0.01 0.01 -0.02 -0.01 0.01 -0.01 0.01 0.00 0.02 12 1 0.10 -0.42 0.25 0.10 -0.04 0.04 0.00 0.00 0.01 13 1 -0.18 0.43 0.15 0.10 -0.01 0.05 -0.09 0.03 -0.03 14 6 0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.01 0.00 0.01 15 1 -0.18 -0.43 0.15 0.10 0.01 0.05 -0.06 -0.02 -0.01 16 1 0.09 0.42 0.25 0.10 0.04 0.04 0.01 0.00 0.02 16 17 18 A A A Frequencies -- 1098.0066 1116.0024 1145.9351 Red. masses -- 1.1652 1.1512 1.2008 Frc consts -- 0.8277 0.8447 0.9291 IR Inten -- 15.9973 0.6029 12.5329 Raman Activ -- 1.8932 0.4115 0.8679 Depolar (P) -- 0.7497 0.7464 0.7494 Depolar (U) -- 0.8569 0.8548 0.8567 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.01 0.01 0.00 0.00 0.01 0.02 0.02 2 1 0.31 -0.07 0.14 -0.06 0.00 -0.02 0.20 -0.09 0.13 3 1 0.25 -0.04 0.15 -0.09 0.02 -0.08 -0.12 0.04 -0.14 4 6 0.02 0.00 0.00 -0.03 0.00 -0.04 -0.06 0.00 -0.06 5 1 0.04 0.03 -0.01 0.20 -0.02 0.14 0.43 -0.09 0.34 6 6 -0.02 0.00 0.00 0.03 0.00 0.04 0.06 0.00 0.06 7 1 -0.02 0.04 0.03 -0.20 -0.02 -0.14 -0.43 -0.09 -0.34 8 6 0.05 0.00 0.02 -0.01 0.00 0.00 -0.01 0.02 -0.02 9 1 -0.29 -0.07 -0.13 0.06 0.00 0.02 -0.20 -0.09 -0.13 10 1 -0.28 -0.05 -0.17 0.09 0.02 0.08 0.12 0.04 0.14 11 6 0.05 -0.01 0.04 -0.04 0.00 0.05 0.02 -0.01 -0.02 12 1 -0.13 0.11 -0.06 0.54 0.00 0.12 -0.25 0.01 -0.07 13 1 -0.44 0.08 -0.21 -0.28 -0.07 -0.16 0.08 0.03 0.04 14 6 -0.05 -0.01 -0.04 0.04 0.00 -0.05 -0.02 -0.01 0.02 15 1 0.44 0.08 0.21 0.28 -0.07 0.16 -0.08 0.02 -0.04 16 1 0.13 0.11 0.06 -0.54 0.00 -0.12 0.25 0.01 0.07 19 20 21 A A A Frequencies -- 1176.1178 1176.8010 1213.3367 Red. masses -- 1.2686 1.2200 1.4727 Frc consts -- 1.0339 0.9955 1.2774 IR Inten -- 18.7358 41.2061 1.0236 Raman Activ -- 0.9341 1.1139 12.8793 Depolar (P) -- 0.6386 0.5875 0.1318 Depolar (U) -- 0.7795 0.7401 0.2329 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 0.06 -0.01 -0.02 -0.01 0.07 0.01 -0.04 2 1 -0.57 0.06 -0.19 0.15 0.07 0.01 0.17 0.26 -0.11 3 1 -0.30 0.04 -0.18 -0.04 -0.03 0.09 -0.27 0.04 0.01 4 6 -0.01 0.00 -0.03 -0.01 0.02 0.01 -0.07 0.08 0.05 5 1 -0.05 -0.05 -0.02 0.03 0.14 -0.04 0.17 0.46 -0.02 6 6 0.01 0.02 0.00 0.00 0.00 0.03 -0.07 -0.08 0.05 7 1 -0.01 0.11 0.04 0.06 -0.10 0.00 0.17 -0.46 -0.02 8 6 -0.02 -0.02 -0.01 -0.07 -0.01 -0.06 0.07 -0.01 -0.04 9 1 0.08 0.09 0.07 0.57 0.02 0.18 0.16 -0.26 -0.11 10 1 0.15 -0.01 -0.02 0.26 0.05 0.20 -0.28 -0.04 0.01 11 6 0.09 -0.01 0.04 0.00 -0.02 0.00 0.02 0.01 0.01 12 1 -0.39 0.14 -0.11 0.12 -0.08 0.04 -0.12 0.06 -0.04 13 1 -0.42 0.15 -0.17 0.06 -0.03 0.03 -0.14 0.06 -0.06 14 6 -0.04 -0.02 -0.01 -0.08 0.00 -0.04 0.02 -0.01 0.01 15 1 0.10 0.02 0.04 0.40 0.15 0.17 -0.14 -0.06 -0.06 16 1 0.03 -0.02 0.00 0.40 0.16 0.12 -0.13 -0.07 -0.05 22 23 24 A A A Frequencies -- 1230.8927 1349.6699 1387.0314 Red. masses -- 1.5184 1.8540 1.5032 Frc consts -- 1.3555 1.9899 1.7039 IR Inten -- 0.4112 0.6853 0.0016 Raman Activ -- 5.5570 41.4037 1.6414 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2618 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.12 0.01 -0.02 0.02 -0.05 0.05 -0.01 -0.06 2 1 0.20 0.18 -0.01 0.32 0.01 0.07 0.17 0.21 -0.11 3 1 -0.39 -0.13 0.31 0.15 0.00 0.03 -0.06 0.00 -0.02 4 6 -0.01 0.08 0.03 -0.02 -0.05 0.03 -0.04 0.01 0.06 5 1 0.15 0.34 -0.03 -0.06 -0.20 0.11 -0.15 -0.24 0.16 6 6 0.01 0.08 -0.03 -0.02 0.05 0.03 0.04 0.01 -0.06 7 1 -0.15 0.34 0.03 -0.06 0.20 0.11 0.15 -0.24 -0.16 8 6 0.04 -0.12 -0.01 -0.02 -0.02 -0.05 -0.05 -0.01 0.06 9 1 -0.21 0.18 0.01 0.32 -0.01 0.07 -0.17 0.21 0.11 10 1 0.39 -0.12 -0.31 0.15 0.00 0.03 0.06 0.00 0.02 11 6 -0.01 0.00 -0.01 0.02 0.18 0.00 -0.03 0.00 0.10 12 1 0.02 -0.01 0.00 -0.05 0.36 -0.09 -0.10 0.36 -0.12 13 1 0.04 -0.01 0.02 -0.11 0.35 0.02 0.09 -0.34 -0.07 14 6 0.01 0.00 0.01 0.02 -0.18 0.00 0.03 0.00 -0.10 15 1 -0.04 -0.01 -0.02 -0.11 -0.35 0.02 -0.08 -0.35 0.07 16 1 -0.02 -0.01 0.00 -0.05 -0.36 -0.09 0.10 0.36 0.13 25 26 27 A A A Frequencies -- 1401.3603 1438.5711 1597.4600 Red. masses -- 1.4779 1.5600 1.2301 Frc consts -- 1.7100 1.9021 1.8495 IR Inten -- 0.0239 0.4887 2.9594 Raman Activ -- 4.8355 5.5032 5.3689 Depolar (P) -- 0.7500 0.3025 0.7500 Depolar (U) -- 0.8571 0.4645 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.07 -0.06 -0.01 0.07 0.01 0.00 -0.02 2 1 -0.21 -0.21 0.11 -0.22 -0.21 0.11 -0.10 -0.34 0.09 3 1 0.06 0.00 0.01 0.02 -0.03 0.08 -0.20 -0.04 0.38 4 6 0.04 -0.01 -0.07 0.06 0.04 -0.07 0.05 0.06 -0.06 5 1 0.16 0.27 -0.17 0.21 0.44 -0.23 -0.13 -0.38 0.10 6 6 -0.04 -0.01 0.07 0.06 -0.04 -0.07 -0.05 0.06 0.06 7 1 -0.16 0.27 0.17 0.21 -0.44 -0.23 0.13 -0.37 -0.10 8 6 0.05 0.01 -0.07 -0.06 0.01 0.07 -0.01 0.00 0.02 9 1 0.21 -0.21 -0.11 -0.22 0.21 0.10 0.10 -0.34 -0.09 10 1 -0.06 0.00 -0.01 0.02 0.03 0.08 0.20 -0.04 -0.38 11 6 -0.03 0.00 0.08 -0.01 0.09 0.00 0.00 0.00 0.00 12 1 -0.08 0.30 -0.10 0.09 0.16 -0.02 0.01 0.01 0.00 13 1 0.17 -0.33 -0.03 0.07 0.15 0.08 0.01 0.00 0.01 14 6 0.03 0.00 -0.08 -0.01 -0.09 -0.01 0.00 0.00 0.00 15 1 -0.17 -0.33 0.02 0.07 -0.15 0.08 -0.01 0.00 -0.01 16 1 0.08 0.30 0.10 0.09 -0.16 -0.02 -0.01 0.01 0.00 28 29 30 A A A Frequencies -- 1633.1137 1634.1456 1690.4332 Red. masses -- 1.1067 1.8250 1.2486 Frc consts -- 1.7390 2.8714 2.1023 IR Inten -- 2.7775 7.5398 3.6921 Raman Activ -- 4.4658 11.7950 12.2703 Depolar (P) -- 0.7496 0.4573 0.5185 Depolar (U) -- 0.8569 0.6276 0.6829 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.04 -0.02 0.02 0.04 -0.04 2 1 0.00 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 0.09 3 1 0.01 0.00 -0.01 -0.26 -0.06 0.32 -0.13 0.00 0.31 4 6 0.00 0.00 0.00 0.03 0.18 -0.01 -0.01 -0.01 0.01 5 1 0.01 0.01 0.00 -0.20 -0.31 0.16 0.01 0.02 0.01 6 6 0.00 0.00 0.00 0.03 -0.18 -0.02 -0.01 0.01 0.01 7 1 0.00 0.00 0.00 -0.20 0.31 0.17 0.01 -0.02 0.01 8 6 0.00 0.00 0.00 0.03 0.04 -0.02 0.02 -0.04 -0.04 9 1 0.01 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 0.09 10 1 0.00 0.00 0.00 -0.26 0.06 0.33 -0.13 0.00 0.31 11 6 -0.01 -0.07 0.00 -0.02 -0.01 -0.01 0.02 0.08 0.01 12 1 0.19 0.40 -0.24 0.14 0.16 -0.08 -0.17 -0.26 0.18 13 1 0.01 0.38 0.30 0.05 0.16 0.15 -0.02 -0.25 -0.25 14 6 0.01 -0.07 0.00 -0.02 0.01 -0.01 0.02 -0.08 0.01 15 1 -0.02 0.39 -0.31 0.05 -0.14 0.13 -0.02 0.25 -0.25 16 1 -0.19 0.40 0.24 0.13 -0.14 -0.07 -0.17 0.26 0.18 31 32 33 A A A Frequencies -- 1724.7809 1736.3377 3315.5815 Red. masses -- 1.8391 2.0129 1.0590 Frc consts -- 3.2234 3.5756 6.8593 IR Inten -- 2.7640 2.7283 2.0204 Raman Activ -- 16.6121 9.1964 7.8885 Depolar (P) -- 0.7298 0.7500 0.7481 Depolar (U) -- 0.8438 0.8571 0.8559 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.05 -0.08 -0.09 0.09 -0.01 -0.02 0.01 2 1 0.07 0.38 -0.09 0.07 0.40 -0.05 0.05 -0.07 -0.16 3 1 0.10 -0.05 -0.26 0.16 -0.07 -0.35 0.02 0.29 0.04 4 6 0.04 0.11 -0.03 0.09 0.09 -0.09 -0.01 0.01 0.02 5 1 -0.07 -0.12 0.04 -0.10 -0.36 0.06 0.14 -0.13 -0.20 6 6 0.04 -0.11 -0.03 -0.09 0.09 0.09 0.01 0.01 -0.02 7 1 -0.08 0.12 0.04 0.10 -0.36 -0.05 -0.14 -0.13 0.20 8 6 -0.05 0.07 0.06 0.08 -0.08 -0.09 0.01 -0.02 -0.01 9 1 0.07 -0.39 -0.09 -0.07 0.39 0.04 -0.05 -0.07 0.15 10 1 0.10 0.05 -0.27 -0.16 -0.06 0.34 -0.02 0.29 -0.04 11 6 0.00 0.12 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 12 1 -0.11 -0.23 0.19 0.01 0.00 0.00 0.04 -0.14 -0.26 13 1 0.04 -0.22 -0.21 0.02 0.00 0.01 -0.22 -0.23 0.35 14 6 0.00 -0.12 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 15 1 0.04 0.22 -0.21 -0.01 0.00 -0.01 0.21 -0.22 -0.34 16 1 -0.11 0.23 0.19 -0.01 0.00 0.00 -0.04 -0.14 0.25 34 35 36 A A A Frequencies -- 3319.2316 3323.6220 3331.7852 Red. masses -- 1.0711 1.0627 1.0705 Frc consts -- 6.9529 6.9162 7.0015 IR Inten -- 0.7860 11.0484 31.9976 Raman Activ -- 73.0497 76.6352 8.2081 Depolar (P) -- 0.7500 0.5786 0.7339 Depolar (U) -- 0.8571 0.7330 0.8465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.01 -0.04 0.02 -0.01 -0.03 0.02 2 1 0.02 -0.02 -0.05 0.10 -0.13 -0.29 0.11 -0.14 -0.32 3 1 0.01 0.21 0.03 0.04 0.54 0.07 0.03 0.46 0.06 4 6 -0.02 0.02 0.03 -0.01 0.01 0.01 0.02 -0.01 -0.02 5 1 0.26 -0.24 -0.38 0.13 -0.13 -0.19 -0.18 0.17 0.26 6 6 0.02 0.02 -0.03 -0.01 -0.01 0.01 -0.02 -0.01 0.02 7 1 -0.27 -0.25 0.38 0.13 0.12 -0.18 0.18 0.17 -0.26 8 6 0.00 -0.02 0.00 -0.01 0.04 0.02 0.01 -0.03 -0.02 9 1 -0.02 -0.03 0.05 0.09 0.12 -0.28 -0.10 -0.13 0.31 10 1 -0.02 0.23 -0.03 0.04 -0.53 0.07 -0.03 0.46 -0.06 11 6 -0.01 -0.02 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 12 1 -0.03 0.11 0.20 0.01 -0.04 -0.08 -0.01 0.06 0.10 13 1 0.16 0.17 -0.27 -0.06 -0.07 0.10 0.07 0.07 -0.11 14 6 0.01 -0.02 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 15 1 -0.15 0.16 0.25 -0.07 0.08 0.12 -0.06 0.06 0.09 16 1 0.03 0.10 -0.19 0.01 0.05 -0.09 0.01 0.05 -0.08 37 38 39 A A A Frequencies -- 3334.6771 3348.1481 3395.5338 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9801 7.1999 7.5506 IR Inten -- 12.9746 14.2492 0.4375 Raman Activ -- 128.4451 227.1926 57.9958 Depolar (P) -- 0.0867 0.1186 0.7500 Depolar (U) -- 0.1596 0.2120 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 -0.01 0.02 0.00 -0.02 -0.02 2 1 0.01 -0.01 -0.03 0.07 -0.09 -0.21 -0.06 0.07 0.17 3 1 0.01 0.12 0.01 0.01 0.18 0.02 0.01 0.14 0.01 4 6 -0.01 0.00 0.01 0.03 -0.03 -0.04 0.00 0.00 0.00 5 1 0.07 -0.06 -0.10 -0.31 0.30 0.45 -0.02 0.02 0.03 6 6 -0.01 0.00 0.01 0.03 0.03 -0.04 0.00 0.00 0.00 7 1 0.06 0.06 -0.09 -0.32 -0.30 0.46 0.02 0.01 -0.02 8 6 0.00 0.01 0.00 -0.01 0.01 0.02 0.00 -0.02 0.01 9 1 0.01 0.02 -0.04 0.07 0.09 -0.21 0.06 0.06 -0.16 10 1 0.01 -0.14 0.02 0.02 -0.19 0.02 -0.01 0.13 -0.01 11 6 -0.02 -0.04 0.01 0.00 0.00 0.00 -0.02 0.01 0.06 12 1 -0.05 0.18 0.33 0.00 0.02 0.04 0.06 -0.29 -0.49 13 1 0.25 0.27 -0.40 0.02 0.02 -0.04 0.16 0.17 -0.24 14 6 -0.02 0.05 0.01 0.00 0.00 0.00 0.02 0.01 -0.06 15 1 0.26 -0.28 -0.42 0.03 -0.02 -0.04 -0.16 0.17 0.25 16 1 -0.05 -0.19 0.35 0.00 -0.02 0.04 -0.06 -0.29 0.48 40 41 42 A A A Frequencies -- 3408.1905 3409.2779 3425.4873 Red. masses -- 1.1123 1.1118 1.1150 Frc consts -- 7.6123 7.6136 7.7082 IR Inten -- 11.4292 6.2074 20.2592 Raman Activ -- 27.5227 67.2958 37.7534 Depolar (P) -- 0.7226 0.7203 0.6925 Depolar (U) -- 0.8390 0.8374 0.8183 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.06 -0.06 0.00 -0.02 -0.02 0.00 -0.01 -0.01 2 1 -0.22 0.26 0.66 -0.08 0.09 0.23 -0.04 0.05 0.12 3 1 0.04 0.49 0.05 0.01 0.18 0.02 0.01 0.08 0.01 4 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.06 0.05 0.09 -0.03 0.03 0.04 -0.01 0.01 0.01 6 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.01 0.01 -0.02 -0.06 -0.06 0.09 -0.01 -0.01 0.01 8 6 -0.01 -0.02 0.02 0.02 0.06 -0.06 0.00 0.01 -0.01 9 1 0.07 0.09 -0.22 -0.23 -0.26 0.67 -0.04 -0.05 0.13 10 1 -0.01 0.15 -0.01 0.04 -0.48 0.05 0.01 -0.08 0.01 11 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 -0.06 12 1 -0.01 0.05 0.10 0.02 -0.11 -0.18 -0.06 0.29 0.48 13 1 -0.05 -0.05 0.07 0.06 0.06 -0.09 -0.18 -0.20 0.28 14 6 -0.01 0.00 0.03 0.00 0.00 0.00 0.02 0.01 -0.06 15 1 0.07 -0.08 -0.12 0.00 0.00 0.00 -0.18 0.20 0.28 16 1 0.02 0.12 -0.20 0.01 0.03 -0.05 -0.06 -0.29 0.48 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.96586 497.96356 766.43453 X 0.99975 -0.00026 -0.02225 Y 0.00026 1.00000 -0.00002 Z 0.02225 0.00002 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17394 0.11301 Rotational constants (GHZ): 4.44555 3.62424 2.35472 1 imaginary frequencies ignored. Zero-point vibrational energy 398739.4 (Joules/Mol) 95.30100 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.90 409.12 466.95 614.44 685.56 (Kelvin) 816.63 962.33 1051.54 1135.96 1248.78 1289.71 1390.64 1503.86 1568.78 1579.78 1605.68 1648.74 1692.17 1693.15 1745.72 1770.98 1941.87 1995.63 2016.24 2069.78 2298.39 2349.68 2351.17 2432.15 2481.57 2498.20 4770.38 4775.63 4781.94 4793.69 4797.85 4817.23 4885.41 4903.62 4905.18 4928.51 Zero-point correction= 0.151872 (Hartree/Particle) Thermal correction to Energy= 0.157559 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122933 Sum of electronic and zero-point Energies= -231.451336 Sum of electronic and thermal Energies= -231.445649 Sum of electronic and thermal Enthalpies= -231.444704 Sum of electronic and thermal Free Energies= -231.480275 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.701 74.865 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.740 9.195 Vibration 1 0.624 1.883 2.472 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.626 1.287 Vibration 4 0.789 1.411 0.868 Vibration 5 0.833 1.302 0.720 Vibration 6 0.924 1.101 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285156D-56 -56.544917 -130.199484 Total V=0 0.204699D+14 13.311115 30.649975 Vib (Bot) 0.692401D-69 -69.159642 -159.245961 Vib (Bot) 1 0.120993D+01 0.082761 0.190564 Vib (Bot) 2 0.674580D+00 -0.170966 -0.393665 Vib (Bot) 3 0.577628D+00 -0.238352 -0.548825 Vib (Bot) 4 0.408937D+00 -0.388343 -0.894193 Vib (Bot) 5 0.352055D+00 -0.453389 -1.043968 Vib (Bot) 6 0.271804D+00 -0.565745 -1.302675 Vib (V=0) 0.497039D+01 0.696390 1.603498 Vib (V=0) 1 0.180917D+01 0.257480 0.592870 Vib (V=0) 2 0.133968D+01 0.127000 0.292429 Vib (V=0) 3 0.126397D+01 0.101738 0.234260 Vib (V=0) 4 0.114593D+01 0.059159 0.136219 Vib (V=0) 5 0.111151D+01 0.045913 0.105718 Vib (V=0) 6 0.106910D+01 0.029019 0.066819 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140905D+06 5.148927 11.855844 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000041379 -0.000113691 -0.000123917 2 1 0.000001277 0.000102641 0.000074066 3 1 0.000013427 0.000006502 0.000007957 4 6 0.000039292 0.000008558 -0.000046664 5 1 -0.000080257 0.000013633 0.000032305 6 6 -0.000089412 0.000006820 0.000026867 7 1 0.000072066 0.000009496 -0.000036047 8 6 0.000002581 -0.000145356 0.000113490 9 1 -0.000062449 0.000113940 -0.000010723 10 1 0.000017112 0.000000463 -0.000010401 11 6 -0.000141885 -0.000019086 0.000033321 12 1 0.000004604 -0.000006092 0.000001463 13 1 0.000042994 -0.000057117 0.000028916 14 6 0.000149240 0.000117472 -0.000048760 15 1 -0.000013459 -0.000029811 -0.000018383 16 1 0.000003491 -0.000008370 -0.000023489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149240 RMS 0.000063349 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000086639 RMS 0.000037545 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.27328 0.00944 0.01229 0.01633 0.02218 Eigenvalues --- 0.02506 0.02746 0.03255 0.03636 0.03702 Eigenvalues --- 0.04107 0.04281 0.04997 0.07562 0.11008 Eigenvalues --- 0.11195 0.11560 0.12535 0.12685 0.13003 Eigenvalues --- 0.13688 0.15619 0.15784 0.16906 0.17641 Eigenvalues --- 0.19609 0.20586 0.25533 0.38502 0.38785 Eigenvalues --- 0.39588 0.39679 0.39892 0.39913 0.40564 Eigenvalues --- 0.40595 0.42045 0.44253 0.51782 0.54655 Eigenvalues --- 0.56391 0.60103 Eigenvectors required to have negative eigenvalues: A4 A14 A22 A18 R14 1 -0.36674 -0.36664 -0.30357 -0.30354 0.25837 R6 D24 D21 R4 R11 1 -0.23252 -0.20733 0.20692 -0.19511 -0.19462 Angle between quadratic step and forces= 46.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079646 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02366 -0.00009 0.00000 -0.00017 -0.00017 2.02349 R2 2.03004 0.00001 0.00000 0.00008 0.00008 2.03011 R3 2.58882 0.00000 0.00000 0.00012 0.00012 2.58895 R4 4.43804 -0.00004 0.00000 -0.00065 -0.00065 4.43740 R5 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R6 2.63511 0.00001 0.00000 0.00001 0.00001 2.63512 R7 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R8 2.58908 -0.00002 0.00000 -0.00013 -0.00013 2.58895 R9 2.02328 0.00008 0.00000 0.00022 0.00022 2.02349 R10 2.03017 0.00000 0.00000 -0.00006 -0.00006 2.03011 R11 4.43522 0.00009 0.00000 0.00217 0.00217 4.43739 R12 2.02349 0.00000 0.00000 0.00002 0.00002 2.02351 R13 2.02927 -0.00006 0.00000 -0.00015 -0.00015 2.02912 R14 2.60018 -0.00007 0.00000 -0.00014 -0.00014 2.60004 R15 2.02904 0.00002 0.00000 0.00007 0.00007 2.02912 R16 2.02353 0.00000 0.00000 -0.00002 -0.00002 2.02351 A1 2.00151 -0.00001 0.00000 -0.00044 -0.00044 2.00107 A2 2.10833 0.00001 0.00000 0.00044 0.00044 2.10877 A3 2.09433 -0.00002 0.00000 -0.00060 -0.00060 2.09373 A4 1.46343 0.00000 0.00000 -0.00045 -0.00045 1.46298 A5 2.07564 -0.00002 0.00000 -0.00017 -0.00017 2.07547 A6 2.11986 0.00004 0.00000 0.00023 0.00023 2.12008 A7 2.06423 -0.00001 0.00000 0.00003 0.00003 2.06427 A8 2.06440 0.00000 0.00000 -0.00013 -0.00013 2.06427 A9 2.12017 -0.00001 0.00000 -0.00008 -0.00008 2.12008 A10 2.07543 0.00000 0.00000 0.00004 0.00004 2.07547 A11 2.10957 -0.00007 0.00000 -0.00079 -0.00079 2.10877 A12 2.09317 0.00004 0.00000 0.00056 0.00056 2.09373 A13 2.00043 0.00004 0.00000 0.00064 0.00064 2.00107 A14 1.46309 0.00007 0.00000 -0.00011 -0.00011 1.46298 A15 2.01012 0.00000 0.00000 -0.00007 -0.00007 2.01005 A16 2.09419 -0.00001 0.00000 -0.00022 -0.00022 2.09397 A17 2.09048 -0.00002 0.00000 -0.00037 -0.00037 2.09010 A18 1.37597 0.00005 0.00000 0.00007 0.00007 1.37604 A19 2.08986 0.00001 0.00000 0.00024 0.00024 2.09010 A20 2.09364 0.00002 0.00000 0.00033 0.00033 2.09397 A21 2.01007 -0.00001 0.00000 -0.00003 -0.00003 2.01004 A22 1.37600 0.00005 0.00000 0.00004 0.00004 1.37604 D1 1.42444 0.00001 0.00000 0.00067 0.00067 1.42511 D2 -2.13390 -0.00004 0.00000 -0.00097 -0.00097 -2.13487 D3 -2.79666 0.00008 0.00000 0.00268 0.00268 -2.79398 D4 0.57997 0.00006 0.00000 0.00220 0.00220 0.58217 D5 -0.09369 0.00003 0.00000 0.00100 0.00100 -0.09269 D6 -3.00025 0.00001 0.00000 0.00053 0.00053 -2.99972 D7 0.86250 -0.00004 0.00000 -0.00175 -0.00175 0.86075 D8 2.91036 -0.00003 0.00000 -0.00188 -0.00188 2.90849 D9 0.00104 0.00001 0.00000 -0.00104 -0.00104 0.00000 D10 0.00233 -0.00005 0.00000 -0.00233 -0.00233 0.00000 D11 -2.90700 -0.00001 0.00000 -0.00148 -0.00148 -2.90849 D12 -0.58319 0.00001 0.00000 0.00102 0.00102 -0.58217 D13 2.99993 -0.00003 0.00000 -0.00021 -0.00021 2.99972 D14 2.79209 0.00005 0.00000 0.00189 0.00189 2.79398 D15 0.09203 0.00002 0.00000 0.00066 0.00066 0.09269 D16 2.13545 -0.00003 0.00000 -0.00058 -0.00058 2.13487 D17 -1.42570 0.00001 0.00000 0.00059 0.00059 -1.42511 D18 -0.85940 -0.00004 0.00000 -0.00135 -0.00135 -0.86075 D19 -1.98730 -0.00002 0.00000 0.00010 0.00010 -1.98720 D20 1.59337 0.00004 0.00000 0.00170 0.00170 1.59507 D21 -2.67985 -0.00002 0.00000 0.00018 0.00018 -2.67966 D22 -0.00151 0.00001 0.00000 0.00151 0.00151 0.00000 D23 0.00146 -0.00008 0.00000 -0.00146 -0.00146 0.00000 D24 2.67980 -0.00004 0.00000 -0.00013 -0.00013 2.67966 D25 -1.59649 0.00005 0.00000 0.00141 0.00141 -1.59507 D26 1.98714 0.00001 0.00000 0.00005 0.00005 1.98720 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002544 0.001800 NO RMS Displacement 0.000796 0.001200 YES Predicted change in Energy=-7.729380D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RHF|3-21G|C6H10|LH2313|30-Nov-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||di elsalder_ts_opt_lh2313||0,1|C,-0.2742239271,1.5101660001,-0.4192161823 |H,-0.9829039234,1.1518744631,-1.1376704106|H,-0.1634519048,2.57835874 5,-0.3926578581|C,0.0496919142,0.7604526464,0.6806752928|H,0.494325282 3,1.2474615127,1.5289766223|C,0.0779015288,-0.6327516404,0.6291455672| H,0.5411535594,-1.1629256554,1.4408001237|C,-0.2158827157,-1.312079912 2,-0.5238185212|H,-0.9406293551,-0.9334831727,-1.2150087627|H,-0.06117 97373,-2.3739953167,-0.5745131318|C,1.2721909686,0.8690019367,-1.86342 03747|H,2.0353650945,1.4000897624,-1.3323011741|H,0.7936751455,1.42209 6802,-2.6497062709|C,1.2987924623,-0.5057837505,-1.9134745006|H,0.8419 510813,-1.017644009,-2.7394152071|H,2.0836880466,-1.0436373913,-1.4222 725917||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6032078|RMSD=8.940e -010|RMSF=6.335e-005|ZeroPoint=0.1518718|Thermal=0.1575592|Dipole=0.07 89703,0.0090487,-0.2120068|DipoleDeriv=0.048507,-0.080018,-0.022546,0. 0027751,0.1024739,0.0013976,0.0028061,-0.0220901,0.045206,0.010326,-0. 0022865,-0.0529481,-0.0484233,0.0056713,-0.0467279,-0.0891205,-0.02429 41,0.0217227,0.0860152,0.0294624,-0.0147564,0.0053111,-0.1210038,-0.00 07455,-0.0271135,-0.0274891,0.0845219,-0.2081417,0.2886403,0.1651719,0 .009547,-0.0424817,0.0992338,0.1949921,0.0362235,-0.075925,0.108493,-0 .0679351,-0.1331952,-0.0242982,0.0224505,-0.0678988,-0.0681865,-0.0555 181,-0.042437,-0.1963628,-0.3060306,0.1461101,-0.0307421,-0.0458055,-0 .0897195,0.1962897,-0.0254608,-0.0863347,0.1046859,0.0808565,-0.129903 4,0.0328234,0.0174039,0.0669076,-0.0683676,0.0571934,-0.033586,0.04631 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Job cpu time: 0 days 0 hours 0 minutes 7.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 30 12:53:29 2015.