Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5956. 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 27-Oct-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition S tates and Reactivity\opt_guess.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; --------- opt_guess --------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20063 0.23296 0. H 1.66595 1.19273 0. C 0.69207 -0.38596 -1.36913 H 0.76751 0.09797 -2.32039 H 0.22674 -1.34574 -1.2941 C 0.69207 -0.38596 1.36913 H 0.22674 -1.34574 1.2941 H 0.76751 0.09797 2.32039 C -1.20063 -0.23296 0. H -1.66595 -1.19273 0. C -0.69207 0.38596 -1.36913 H -0.76751 -0.09797 -2.32039 H -0.22674 1.34574 -1.2941 C -0.69207 0.38596 1.36913 H -0.22674 1.34574 1.2941 H -0.76751 -0.09797 2.32039 Add virtual bond connecting atoms C11 and C3 Dist= 2.99D+00. Add virtual bond connecting atoms H12 and H4 Dist= 2.92D+00. Add virtual bond connecting atoms C14 and C6 Dist= 2.99D+00. Add virtual bond connecting atoms H16 and H8 Dist= 2.92D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0666 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5863 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.5863 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0699 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0693 calculate D2E/DX2 analytically ! ! R6 R(3,11) 1.5848 calculate D2E/DX2 analytically ! ! R7 R(4,12) 1.5475 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0693 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0699 calculate D2E/DX2 analytically ! ! R10 R(6,14) 1.5848 calculate D2E/DX2 analytically ! ! R11 R(8,16) 1.5475 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0666 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.5863 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.5863 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0699 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0693 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0693 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0699 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.4032 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 119.4032 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.3378 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 124.6321 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 115.4153 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 95.1614 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 119.9372 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 80.8674 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 93.2743 calculate D2E/DX2 analytically ! ! A10 A(3,4,12) 82.6918 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 115.4153 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 124.6321 calculate D2E/DX2 analytically ! ! A13 A(1,6,14) 95.1614 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 119.9372 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 93.2743 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 80.8674 calculate D2E/DX2 analytically ! ! A17 A(6,8,16) 82.6918 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 119.4032 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 119.4032 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 119.3378 calculate D2E/DX2 analytically ! ! A21 A(3,11,9) 95.1614 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 80.8674 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 93.2743 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 124.6321 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 115.4153 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 119.9372 calculate D2E/DX2 analytically ! ! A27 A(4,12,11) 82.6918 calculate D2E/DX2 analytically ! ! A28 A(6,14,9) 95.1614 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 93.2743 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 80.8674 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 115.4153 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 124.6321 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 119.9372 calculate D2E/DX2 analytically ! ! A34 A(8,16,14) 82.6918 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.8314 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.3957 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -83.287 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 163.5744 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -14.9898 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 81.1188 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 179.3957 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.8314 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 83.287 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 14.9898 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -163.5744 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -81.1188 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,12) -122.6006 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,12) 55.903 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,12) -32.6174 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,9) -59.86 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,12) 175.8471 calculate D2E/DX2 analytically ! ! D18 D(1,3,11,13) 56.0396 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) 175.8471 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,12) 51.5542 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,13) -68.2533 calculate D2E/DX2 analytically ! ! D22 D(5,3,11,9) 56.0396 calculate D2E/DX2 analytically ! ! D23 D(5,3,11,12) -68.2533 calculate D2E/DX2 analytically ! ! D24 D(5,3,11,13) 171.9392 calculate D2E/DX2 analytically ! ! D25 D(3,4,12,11) 52.6328 calculate D2E/DX2 analytically ! ! D26 D(1,6,8,16) 122.6006 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,16) -55.903 calculate D2E/DX2 analytically ! ! D28 D(14,6,8,16) 32.6174 calculate D2E/DX2 analytically ! ! D29 D(1,6,14,9) 59.86 calculate D2E/DX2 analytically ! ! D30 D(1,6,14,15) -56.0396 calculate D2E/DX2 analytically ! ! D31 D(1,6,14,16) -175.8471 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,9) -56.0396 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) -171.9392 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) 68.2533 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,9) -175.8471 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 68.2533 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) -51.5542 calculate D2E/DX2 analytically ! ! D38 D(6,8,16,14) -52.6328 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,3) -83.287 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) -0.8314 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) -179.3957 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,3) 81.1188 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,12) 163.5744 calculate D2E/DX2 analytically ! ! D44 D(14,9,11,13) -14.9898 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,6) 83.287 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) 179.3957 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) 0.8314 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,6) -81.1188 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,15) 14.9898 calculate D2E/DX2 analytically ! ! D50 D(11,9,14,16) -163.5744 calculate D2E/DX2 analytically ! ! D51 D(3,11,12,4) -32.6174 calculate D2E/DX2 analytically ! ! D52 D(9,11,12,4) -122.6006 calculate D2E/DX2 analytically ! ! D53 D(13,11,12,4) 55.903 calculate D2E/DX2 analytically ! ! D54 D(6,14,16,8) 32.6174 calculate D2E/DX2 analytically ! ! D55 D(9,14,16,8) 122.6006 calculate D2E/DX2 analytically ! ! D56 D(15,14,16,8) -55.903 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 1.200625 0.232958 0.000000 2 1 0 1.665952 1.192735 0.000000 3 6 0 0.692070 -0.385958 -1.369131 4 1 0 0.767506 0.097968 -2.320390 5 1 0 0.226743 -1.345735 -1.294100 6 6 0 0.692070 -0.385958 1.369131 7 1 0 0.226743 -1.345735 1.294100 8 1 0 0.767506 0.097968 2.320390 9 6 0 -1.200625 -0.232958 0.000000 10 1 0 -1.665952 -1.192735 0.000000 11 6 0 -0.692070 0.385958 -1.369131 12 1 0 -0.767506 -0.097968 -2.320390 13 1 0 -0.226743 1.345735 -1.294100 14 6 0 -0.692070 0.385958 1.369131 15 1 0 -0.226743 1.345735 1.294100 16 1 0 -0.767506 -0.097968 2.320390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.066631 0.000000 3 C 1.586255 2.305480 0.000000 4 H 2.364323 2.718442 1.069939 0.000000 5 H 2.261728 3.192154 1.069266 1.852020 0.000000 6 C 1.586255 2.305480 2.738262 3.721887 2.868885 7 H 2.261728 3.192154 2.868885 3.929535 2.588200 8 H 2.364323 2.718442 3.721887 4.640780 3.929535 9 C 2.446034 3.201541 2.340988 3.060599 2.224938 10 H 3.201541 4.097811 2.843532 3.601645 2.297912 11 C 2.340988 2.843532 1.584834 1.765841 1.961787 12 H 3.060599 3.601645 1.765841 1.547467 1.897031 13 H 2.224938 2.297912 1.961787 1.897031 2.729407 14 C 2.340988 2.843532 3.163823 3.978174 3.306929 15 H 2.224938 2.297912 3.306929 3.950948 3.761441 16 H 3.060599 3.601645 3.978174 4.891983 3.950948 6 7 8 9 10 6 C 0.000000 7 H 1.069266 0.000000 8 H 1.069939 1.852020 0.000000 9 C 2.340988 2.224938 3.060599 0.000000 10 H 2.843532 2.297912 3.601645 1.066631 0.000000 11 C 3.163823 3.306929 3.978174 1.586255 2.305480 12 H 3.978174 3.950948 4.891983 2.364323 2.718442 13 H 3.306929 3.761441 3.950948 2.261728 3.192154 14 C 1.584834 1.961787 1.765841 1.586255 2.305480 15 H 1.961787 2.729407 1.897031 2.261728 3.192154 16 H 1.765841 1.897031 1.547467 2.364323 2.718442 11 12 13 14 15 11 C 0.000000 12 H 1.069939 0.000000 13 H 1.069266 1.852020 0.000000 14 C 2.738262 3.721887 2.868885 0.000000 15 H 2.868885 3.929535 2.588200 1.069266 0.000000 16 H 3.721887 4.640780 3.929535 1.069939 1.852020 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.328940 1.177951 0.000000 2 1 0 1.323090 1.564432 0.000000 3 6 0 -0.328940 0.720918 1.369131 4 1 0 0.159491 0.757117 2.320390 5 1 0 -1.323090 0.334437 1.294100 6 6 0 -0.328940 0.720918 -1.369131 7 1 0 -1.323090 0.334437 -1.294100 8 1 0 0.159491 0.757117 -2.320390 9 6 0 -0.328940 -1.177951 0.000000 10 1 0 -1.323090 -1.564432 0.000000 11 6 0 0.328940 -0.720918 1.369131 12 1 0 -0.159491 -0.757117 2.320390 13 1 0 1.323090 -0.334437 1.294100 14 6 0 0.328940 -0.720918 -1.369131 15 1 0 1.323090 -0.334437 -1.294100 16 1 0 -0.159491 -0.757117 -2.320390 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9863473 3.6916200 2.7408156 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 238.0372875319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+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= 5.42D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 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. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (BU) (AU) (AG) (AG) (BG) (AU) (BU) Virtual (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (AU) (BG) (BG) (AG) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.249202354 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0003 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 symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 6.21D-02 9.98D-02. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 4.06D-03 2.32D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.37D-04 4.27D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 4.79D-06 7.77D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 8.04D-08 7.31D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 1.12D-09 7.46D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 1.20D-11 4.90D-07. 9 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.20D-13 5.73D-08. 1 vectors produced by pass 8 Test12= 6.52D-15 5.56D-09 XBig12= 1.14D-15 6.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.55D-15 Solved reduced A of dimension 115 with 15 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 (BG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (AU) (BU) (BU) (AG) (AU) (AG) (BG) (AU) (BU) Virtual (AG) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BU) (BG) (AU) (BU) (AG) (BG) (AG) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (AU) (BG) (BU) (AU) (BG) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.19501 -11.19473 -11.19468 -11.19436 -11.17540 Alpha occ. eigenvalues -- -11.17508 -1.15703 -1.09263 -0.91872 -0.84799 Alpha occ. eigenvalues -- -0.79171 -0.78416 -0.66719 -0.65434 -0.62513 Alpha occ. eigenvalues -- -0.59906 -0.51069 -0.50463 -0.50124 -0.46485 Alpha occ. eigenvalues -- -0.44723 -0.38602 -0.19009 Alpha virt. eigenvalues -- 0.06668 0.23472 0.25161 0.26981 0.28732 Alpha virt. eigenvalues -- 0.29594 0.31786 0.33700 0.34635 0.35282 Alpha virt. eigenvalues -- 0.36152 0.40203 0.41277 0.47360 0.47417 Alpha virt. eigenvalues -- 0.47757 0.52939 0.88695 0.89317 0.96008 Alpha virt. eigenvalues -- 0.97265 0.99418 0.99681 1.01834 1.02468 Alpha virt. eigenvalues -- 1.05976 1.06476 1.08626 1.12832 1.15912 Alpha virt. eigenvalues -- 1.18777 1.27230 1.32866 1.33047 1.35146 Alpha virt. eigenvalues -- 1.35445 1.35841 1.39469 1.40443 1.42816 Alpha virt. eigenvalues -- 1.45683 1.51438 1.52670 1.57239 1.74740 Alpha virt. eigenvalues -- 1.82058 2.01806 2.20784 2.23055 2.60631 Alpha virt. eigenvalues -- 2.71820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.699078 0.376226 0.451769 -0.026715 -0.029556 0.451769 2 H 0.376226 0.467597 -0.036013 0.001093 0.000976 -0.036013 3 C 0.451769 -0.036013 5.782320 0.377929 0.395628 -0.062788 4 H -0.026715 0.001093 0.377929 0.506519 -0.015803 0.001297 5 H -0.029556 0.000976 0.395628 -0.015803 0.483562 0.001379 6 C 0.451769 -0.036013 -0.062788 0.001297 0.001379 5.782320 7 H -0.029556 0.000976 0.001379 -0.000029 0.000776 0.395628 8 H -0.026715 0.001093 0.001297 -0.000017 -0.000029 0.377929 9 C -0.311377 0.005313 -0.159669 0.012700 -0.020307 -0.159669 10 H 0.005313 -0.000038 0.002755 -0.000222 0.003288 0.002755 11 C -0.159669 0.002755 -0.099880 -0.076622 -0.081268 -0.002678 12 H 0.012700 -0.000222 -0.076622 -0.023422 -0.004551 0.000147 13 H -0.020307 0.003288 -0.081268 -0.004551 0.008448 0.000776 14 C -0.159669 0.002755 -0.002678 0.000147 0.000776 -0.099880 15 H -0.020307 0.003288 0.000776 -0.000012 0.000053 -0.081268 16 H 0.012700 -0.000222 0.000147 -0.000003 -0.000012 -0.076622 7 8 9 10 11 12 1 C -0.029556 -0.026715 -0.311377 0.005313 -0.159669 0.012700 2 H 0.000976 0.001093 0.005313 -0.000038 0.002755 -0.000222 3 C 0.001379 0.001297 -0.159669 0.002755 -0.099880 -0.076622 4 H -0.000029 -0.000017 0.012700 -0.000222 -0.076622 -0.023422 5 H 0.000776 -0.000029 -0.020307 0.003288 -0.081268 -0.004551 6 C 0.395628 0.377929 -0.159669 0.002755 -0.002678 0.000147 7 H 0.483562 -0.015803 -0.020307 0.003288 0.000776 -0.000012 8 H -0.015803 0.506519 0.012700 -0.000222 0.000147 -0.000003 9 C -0.020307 0.012700 5.699078 0.376226 0.451769 -0.026715 10 H 0.003288 -0.000222 0.376226 0.467597 -0.036013 0.001093 11 C 0.000776 0.000147 0.451769 -0.036013 5.782320 0.377929 12 H -0.000012 -0.000003 -0.026715 0.001093 0.377929 0.506519 13 H 0.000053 -0.000012 -0.029556 0.000976 0.395628 -0.015803 14 C -0.081268 -0.076622 0.451769 -0.036013 -0.062788 0.001297 15 H 0.008448 -0.004551 -0.029556 0.000976 0.001379 -0.000029 16 H -0.004551 -0.023422 -0.026715 0.001093 0.001297 -0.000017 13 14 15 16 1 C -0.020307 -0.159669 -0.020307 0.012700 2 H 0.003288 0.002755 0.003288 -0.000222 3 C -0.081268 -0.002678 0.000776 0.000147 4 H -0.004551 0.000147 -0.000012 -0.000003 5 H 0.008448 0.000776 0.000053 -0.000012 6 C 0.000776 -0.099880 -0.081268 -0.076622 7 H 0.000053 -0.081268 0.008448 -0.004551 8 H -0.000012 -0.076622 -0.004551 -0.023422 9 C -0.029556 0.451769 -0.029556 -0.026715 10 H 0.000976 -0.036013 0.000976 0.001093 11 C 0.395628 -0.062788 0.001379 0.001297 12 H -0.015803 0.001297 -0.000029 -0.000017 13 H 0.483562 0.001379 0.000776 -0.000029 14 C 0.001379 5.782320 0.395628 0.377929 15 H 0.000776 0.395628 0.483562 -0.015803 16 H -0.000029 0.377929 -0.015803 0.506519 Mulliken charges: 1 1 C -0.225685 2 H 0.207148 3 C -0.495082 4 H 0.247711 5 H 0.256639 6 C -0.495082 7 H 0.256639 8 H 0.247711 9 C -0.225685 10 H 0.207148 11 C -0.495082 12 H 0.247711 13 H 0.256639 14 C -0.495082 15 H 0.256639 16 H 0.247711 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018537 3 C 0.009269 6 C 0.009269 9 C -0.018537 11 C 0.009269 14 C 0.009269 APT charges: 1 1 C -0.532774 2 H 0.429403 3 C -0.671224 4 H 0.433772 5 H 0.289138 6 C -0.671224 7 H 0.289138 8 H 0.433772 9 C -0.532774 10 H 0.429403 11 C -0.671224 12 H 0.433772 13 H 0.289138 14 C -0.671224 15 H 0.289138 16 H 0.433772 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.103371 3 C 0.051686 6 C 0.051686 9 C -0.103371 11 C 0.051686 14 C 0.051686 Electronic spatial extent (au): = 535.3544 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8278 YY= -51.0814 ZZ= -33.2392 XY= 3.7342 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8884 YY= -10.3653 ZZ= 7.4769 XY= 3.7342 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -97.8237 YYYY= -286.8524 ZZZZ= -354.3330 XXXY= 4.2794 XXXZ= 0.0000 YYYX= 4.1533 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -57.9701 XXZZ= -84.9479 YYZZ= -123.0312 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 6.9284 N-N= 2.380372875319D+02 E-N=-1.013197676015D+03 KE= 2.311686665264D+02 Symmetry AG KE= 7.470127711516D+01 Symmetry BG KE= 3.936577727113D+01 Symmetry AU KE= 4.122017810044D+01 Symmetry BU KE= 7.588143403967D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 50.975 16.042 84.614 0.000 0.000 68.138 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.069310026 -0.087152645 0.000000000 2 1 0.008329361 0.000986310 0.000000000 3 6 0.058503320 0.021394104 0.117089561 4 1 0.075586349 -0.022803431 -0.005215373 5 1 0.042441235 -0.022298920 -0.014097062 6 6 0.058503321 0.021394104 -0.117089561 7 1 0.042441235 -0.022298920 0.014097062 8 1 0.075586349 -0.022803431 0.005215373 9 6 -0.069310026 0.087152645 0.000000000 10 1 -0.008329361 -0.000986310 0.000000000 11 6 -0.058503321 -0.021394104 0.117089561 12 1 -0.075586349 0.022803431 -0.005215373 13 1 -0.042441235 0.022298920 -0.014097062 14 6 -0.058503320 -0.021394104 -0.117089561 15 1 -0.042441235 0.022298920 0.014097062 16 1 -0.075586349 0.022803431 0.005215373 ------------------------------------------------------------------- Cartesian Forces: Max 0.117089561 RMS 0.052108012 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.131153304 RMS 0.031676999 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04411 -0.01109 -0.00188 0.00121 0.00873 Eigenvalues --- 0.02603 0.02730 0.02811 0.03564 0.04196 Eigenvalues --- 0.04343 0.04803 0.04851 0.05018 0.05094 Eigenvalues --- 0.05121 0.05630 0.06004 0.06223 0.07735 Eigenvalues --- 0.09337 0.09417 0.09429 0.11116 0.11238 Eigenvalues --- 0.13407 0.13751 0.15969 0.17944 0.18156 Eigenvalues --- 0.19550 0.30125 0.31973 0.32124 0.35299 Eigenvalues --- 0.35815 0.39963 0.40029 0.40104 0.40327 Eigenvalues --- 0.41515 0.41541 Eigenvectors required to have negative eigenvalues: R10 R6 R3 R14 R13 1 -0.31217 0.31217 0.28908 0.28908 -0.28908 R2 D43 D4 D50 D11 1 -0.28908 -0.17436 -0.17436 -0.17436 -0.17436 RFO step: Lambda0=0.000000000D+00 Lambda=-2.69631582D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.04884806 RMS(Int)= 0.00143862 Iteration 2 RMS(Cart)= 0.00142390 RMS(Int)= 0.00064217 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00064217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064217 ClnCor: largest displacement from symmetrization is 2.95D-01 for atom 10. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01564 0.00452 0.00000 -0.00158 -0.00158 2.01406 R2 2.99759 -0.08876 0.00000 -0.06650 -0.06615 2.93144 R3 2.99759 -0.08876 0.00000 -0.06650 -0.06615 2.93144 R4 2.02189 0.00440 0.00000 0.00141 0.00104 2.02293 R5 2.02062 0.00056 0.00000 0.00273 0.00273 2.02335 R6 2.99490 0.13115 0.00000 0.10575 0.10694 3.10184 R7 2.92429 0.08506 0.00000 0.05883 0.05825 2.98253 R8 2.02062 0.00056 0.00000 0.00273 0.00273 2.02335 R9 2.02189 0.00440 0.00000 0.00141 0.00104 2.02293 R10 2.99490 0.13115 0.00000 0.10575 0.10694 3.10184 R11 2.92429 0.08506 0.00000 0.05883 0.05825 2.98253 R12 2.01564 0.00452 0.00000 0.00308 0.00308 2.01872 R13 2.99759 -0.08876 0.00000 -0.13470 -0.13505 2.86253 R14 2.99759 -0.08876 0.00000 -0.13470 -0.13505 2.86253 R15 2.02189 0.00440 0.00000 -0.00003 -0.00060 2.02129 R16 2.02062 0.00056 0.00000 -0.00268 -0.00268 2.01794 R17 2.02062 0.00056 0.00000 -0.00268 -0.00268 2.01794 R18 2.02189 0.00440 0.00000 -0.00003 -0.00060 2.02129 A1 2.08398 0.01271 0.00000 0.02308 0.02223 2.10620 A2 2.08398 0.01271 0.00000 0.02308 0.02223 2.10620 A3 2.08284 -0.03284 0.00000 -0.06308 -0.06356 2.01927 A4 2.17524 -0.00838 0.00000 0.01444 0.01425 2.18949 A5 2.01438 0.01412 0.00000 0.00862 0.00735 2.02173 A6 1.66088 0.01879 0.00000 0.04590 0.04680 1.70768 A7 2.09330 -0.00522 0.00000 -0.02166 -0.02205 2.07125 A8 1.41140 -0.00465 0.00000 -0.00128 -0.00205 1.40935 A9 1.62794 0.00510 0.00000 0.01034 0.01029 1.63824 A10 1.44324 0.01630 0.00000 0.01112 0.01168 1.45492 A11 2.01438 0.01412 0.00000 0.00862 0.00735 2.02173 A12 2.17524 -0.00838 0.00000 0.01444 0.01425 2.18949 A13 1.66088 0.01879 0.00000 0.04590 0.04680 1.70768 A14 2.09330 -0.00522 0.00000 -0.02166 -0.02205 2.07125 A15 1.62794 0.00510 0.00000 0.01034 0.01029 1.63824 A16 1.41140 -0.00465 0.00000 -0.00128 -0.00205 1.40935 A17 1.44324 0.01630 0.00000 0.01112 0.01168 1.45492 A18 2.08398 0.01271 0.00000 -0.01944 -0.01943 2.06455 A19 2.08398 0.01271 0.00000 -0.01944 -0.01943 2.06455 A20 2.08284 -0.03284 0.00000 0.02349 0.02194 2.10477 A21 1.66088 0.01879 0.00000 -0.00847 -0.00775 1.65313 A22 1.41140 -0.00465 0.00000 -0.00975 -0.01003 1.40137 A23 1.62794 0.00510 0.00000 -0.00950 -0.00926 1.61868 A24 2.17524 -0.00838 0.00000 -0.01638 -0.01602 2.15922 A25 2.01438 0.01412 0.00000 0.00365 0.00315 2.01753 A26 2.09330 -0.00522 0.00000 0.01204 0.01177 2.10507 A27 1.44324 0.01630 0.00000 0.02054 0.02079 1.46404 A28 1.66088 0.01879 0.00000 -0.00847 -0.00775 1.65313 A29 1.62794 0.00510 0.00000 -0.00950 -0.00926 1.61868 A30 1.41140 -0.00465 0.00000 -0.00975 -0.01003 1.40137 A31 2.01438 0.01412 0.00000 0.00365 0.00315 2.01753 A32 2.17524 -0.00838 0.00000 -0.01638 -0.01602 2.15922 A33 2.09330 -0.00522 0.00000 0.01204 0.01177 2.10507 A34 1.44324 0.01630 0.00000 0.02054 0.02079 1.46404 D1 -0.01451 0.00884 0.00000 0.03153 0.03217 0.01765 D2 -3.13105 -0.01522 0.00000 -0.03347 -0.03436 3.11778 D3 -1.45363 0.00163 0.00000 0.00167 0.00179 -1.45185 D4 2.85491 -0.01967 0.00000 -0.03441 -0.03269 2.82222 D5 -0.26162 -0.04374 0.00000 -0.09941 -0.09921 -0.36084 D6 1.41579 -0.02688 0.00000 -0.06427 -0.06307 1.35272 D7 3.13105 0.01522 0.00000 0.03347 0.03436 -3.11778 D8 0.01451 -0.00884 0.00000 -0.03153 -0.03217 -0.01765 D9 1.45363 -0.00163 0.00000 -0.00167 -0.00179 1.45185 D10 0.26162 0.04374 0.00000 0.09941 0.09921 0.36084 D11 -2.85491 0.01967 0.00000 0.03441 0.03269 -2.82222 D12 -1.41579 0.02688 0.00000 0.06427 0.06307 -1.35272 D13 -2.13978 0.00066 0.00000 -0.03455 -0.03580 -2.17558 D14 0.97569 0.02600 0.00000 0.03364 0.03286 1.00855 D15 -0.56928 0.02183 0.00000 0.01851 0.01829 -0.55100 D16 -1.04475 -0.02747 0.00000 -0.01425 -0.01376 -1.05851 D17 3.06911 -0.01649 0.00000 0.00121 0.00131 3.07042 D18 0.97808 -0.01054 0.00000 -0.01269 -0.01249 0.96559 D19 3.06911 -0.01649 0.00000 -0.02277 -0.02262 3.04649 D20 0.89979 -0.00550 0.00000 -0.00731 -0.00756 0.89223 D21 -1.19124 0.00044 0.00000 -0.02122 -0.02135 -1.21260 D22 0.97808 -0.01054 0.00000 0.00072 0.00122 0.97930 D23 -1.19124 0.00044 0.00000 0.01617 0.01629 -1.17495 D24 3.00091 0.00639 0.00000 0.00227 0.00249 3.00340 D25 0.91862 0.00610 0.00000 0.00465 0.00453 0.92315 D26 2.13978 -0.00066 0.00000 0.03455 0.03580 2.17558 D27 -0.97569 -0.02600 0.00000 -0.03364 -0.03286 -1.00855 D28 0.56928 -0.02183 0.00000 -0.01851 -0.01829 0.55100 D29 1.04475 0.02747 0.00000 0.01425 0.01376 1.05851 D30 -0.97808 0.01054 0.00000 0.01269 0.01249 -0.96559 D31 -3.06911 0.01649 0.00000 -0.00121 -0.00131 -3.07042 D32 -0.97808 0.01054 0.00000 -0.00072 -0.00122 -0.97930 D33 -3.00091 -0.00639 0.00000 -0.00227 -0.00249 -3.00340 D34 1.19124 -0.00044 0.00000 -0.01617 -0.01629 1.17495 D35 -3.06911 0.01649 0.00000 0.02277 0.02262 -3.04649 D36 1.19124 -0.00044 0.00000 0.02122 0.02135 1.21260 D37 -0.89979 0.00550 0.00000 0.00731 0.00756 -0.89223 D38 -0.91862 -0.00610 0.00000 -0.00465 -0.00453 -0.92315 D39 -1.45363 0.00163 0.00000 0.07238 0.07241 -1.38122 D40 -0.01451 0.00884 0.00000 0.05474 0.05520 0.04069 D41 -3.13105 -0.01522 0.00000 0.08660 0.08611 -3.04494 D42 1.41579 -0.02688 0.00000 0.00609 0.00683 1.42262 D43 2.85491 -0.01967 0.00000 -0.01155 -0.01038 2.84453 D44 -0.26162 -0.04374 0.00000 0.02031 0.02053 -0.24109 D45 1.45363 -0.00163 0.00000 -0.07238 -0.07241 1.38122 D46 3.13105 0.01522 0.00000 -0.08660 -0.08611 3.04494 D47 0.01451 -0.00884 0.00000 -0.05474 -0.05520 -0.04069 D48 -1.41579 0.02688 0.00000 -0.00609 -0.00683 -1.42262 D49 0.26162 0.04374 0.00000 -0.02031 -0.02053 0.24109 D50 -2.85491 0.01967 0.00000 0.01155 0.01038 -2.84453 D51 -0.56928 0.02183 0.00000 0.01796 0.01759 -0.55169 D52 -2.13978 0.00066 0.00000 0.03244 0.03114 -2.10864 D53 0.97569 0.02600 0.00000 -0.00091 -0.00139 0.97430 D54 0.56928 -0.02183 0.00000 -0.01796 -0.01759 0.55169 D55 2.13978 -0.00066 0.00000 -0.03244 -0.03114 2.10864 D56 -0.97569 -0.02600 0.00000 0.00091 0.00139 -0.97430 Item Value Threshold Converged? Maximum Force 0.131153 0.000450 NO RMS Force 0.031677 0.000300 NO Maximum Displacement 0.159320 0.001800 NO RMS Displacement 0.049251 0.001200 NO Predicted change in Energy=-9.082744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.268585 0.215296 0.000000 2 1 0 1.750261 1.166033 0.000000 3 6 0 0.701465 -0.384593 -1.313347 4 1 0 0.757089 0.072798 -2.279599 5 1 0 0.253705 -1.353485 -1.228587 6 6 0 0.701465 -0.384593 1.313347 7 1 0 0.253705 -1.353485 1.228587 8 1 0 0.757089 0.072798 2.279599 9 6 0 -1.204650 -0.185438 0.000000 10 1 0 -1.594635 -1.179970 0.000000 11 6 0 -0.738674 0.402975 -1.315758 12 1 0 -0.810653 -0.107409 -2.252995 13 1 0 -0.272711 1.361753 -1.253082 14 6 0 -0.738674 0.402975 1.315758 15 1 0 -0.272711 1.361753 1.253082 16 1 0 -0.810653 -0.107409 2.252995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.065792 0.000000 3 C 1.551249 2.286765 0.000000 4 H 2.340621 2.716271 1.070488 0.000000 5 H 2.236176 3.177590 1.070713 1.841822 0.000000 6 C 1.551249 2.286765 2.626694 3.622370 2.756931 7 H 2.236176 3.177590 2.756931 3.820347 2.457174 8 H 2.340621 2.716271 3.622370 4.559199 3.820347 9 C 2.505490 3.249304 2.323320 3.018556 2.236194 10 H 3.185090 4.085592 2.762169 3.506652 2.226184 11 C 2.407391 2.916895 1.641423 1.809783 2.019299 12 H 3.082751 3.640868 1.801741 1.578289 1.932609 13 H 2.293506 2.387664 2.000593 1.943098 2.765905 14 C 2.407391 2.916895 3.099428 3.908058 3.247100 15 H 2.293506 2.387664 3.253506 3.898939 3.715954 16 H 3.082751 3.640868 3.883572 4.799448 3.847984 6 7 8 9 10 6 C 0.000000 7 H 1.070713 0.000000 8 H 1.070488 1.841822 0.000000 9 C 2.323320 2.236194 3.018556 0.000000 10 H 2.762169 2.226184 3.506652 1.068262 0.000000 11 C 3.099428 3.247100 3.908058 1.514788 2.229261 12 H 3.883572 3.847984 4.799448 2.288517 2.615531 13 H 3.253506 3.715954 3.898939 2.198300 3.126988 14 C 1.641423 2.019299 1.809783 1.514788 2.229261 15 H 2.000593 2.765905 1.943098 2.198300 3.126988 16 H 1.801741 1.932609 1.578289 2.288517 2.615531 11 12 13 14 15 11 C 0.000000 12 H 1.069620 0.000000 13 H 1.067850 1.856783 0.000000 14 C 2.631516 3.605783 2.781243 0.000000 15 H 2.781243 3.839322 2.506164 1.067850 0.000000 16 H 3.605783 4.505990 3.839322 1.069620 1.856783 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=C02H [SGH(C2H2),X(C4H8)] New FWG=C01 [X(C6H10)] 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 0.000000 1.259778 -0.261622 2 1 0 0.000000 1.700773 -1.231898 3 6 0 1.313347 0.718563 0.361738 4 1 0 2.279599 0.754773 -0.097598 5 1 0 1.228587 0.312223 1.348718 6 6 0 -1.313347 0.718563 0.361738 7 1 0 -1.228587 0.312223 1.348718 8 1 0 -2.279599 0.754773 -0.097598 9 6 0 0.000000 -1.194275 0.243457 10 1 0 0.000000 -1.541806 1.253608 11 6 0 1.315758 -0.753627 -0.364155 12 1 0 2.252995 -0.803934 0.148818 13 1 0 1.253082 -0.328671 -1.341800 14 6 0 -1.315758 -0.753627 -0.364155 15 1 0 -1.253082 -0.328671 -1.341800 16 1 0 -2.252995 -0.803934 0.148818 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6984353 3.9466893 2.8021277 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 239.5823174229 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.05D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.706925 -0.016024 -0.706925 -0.016024 Ang= -90.03 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=4724971. 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) = -231.338594240 A.U. after 14 cycles NFock= 14 Conv=0.36D-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 0.041181093 -0.089432432 -0.000000002 2 1 0.005118172 0.001626551 0.000000001 3 6 0.059256684 0.025874393 0.103867318 4 1 0.067816326 -0.021110866 -0.004714042 5 1 0.036440647 -0.018265349 -0.013861223 6 6 0.059256687 0.025874392 -0.103867320 7 1 0.036440644 -0.018265350 0.013861224 8 1 0.067816326 -0.021110866 0.004714044 9 6 -0.070071951 0.079680252 -0.000000002 10 1 -0.005554273 -0.001750557 0.000000000 11 6 -0.045651002 -0.023164993 0.102575527 12 1 -0.067054890 0.021926305 -0.004508702 13 1 -0.036144286 0.019678606 -0.013521942 14 6 -0.045650997 -0.023164994 -0.102575523 15 1 -0.036144289 0.019678604 0.013521941 16 1 -0.067054891 0.021926306 0.004508700 ------------------------------------------------------------------- Cartesian Forces: Max 0.103867320 RMS 0.046732443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113235386 RMS 0.027450065 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.04410 -0.00735 -0.00003 0.00195 0.01043 Eigenvalues --- 0.02601 0.02729 0.02805 0.03565 0.04192 Eigenvalues --- 0.04471 0.04799 0.04857 0.05015 0.05118 Eigenvalues --- 0.05132 0.05626 0.06003 0.06219 0.08289 Eigenvalues --- 0.09326 0.09398 0.09599 0.11084 0.11412 Eigenvalues --- 0.13734 0.14418 0.16187 0.18148 0.18452 Eigenvalues --- 0.19540 0.29999 0.31967 0.32119 0.35294 Eigenvalues --- 0.35823 0.39969 0.40029 0.40108 0.40327 Eigenvalues --- 0.41516 0.41541 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R13 R3 1 0.31325 -0.31325 -0.28928 0.28928 -0.28927 R2 D4 D11 D43 D50 1 0.28927 0.17570 0.17570 0.17438 0.17438 RFO step: Lambda0=0.000000000D+00 Lambda=-2.22923036D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.322 Iteration 1 RMS(Cart)= 0.04734826 RMS(Int)= 0.00140535 Iteration 2 RMS(Cart)= 0.00134738 RMS(Int)= 0.00060130 Iteration 3 RMS(Cart)= 0.00000180 RMS(Int)= 0.00060130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01406 0.00376 0.00000 0.00300 0.00300 2.01706 R2 2.93144 -0.08090 0.00000 -0.13855 -0.13875 2.79269 R3 2.93144 -0.08090 0.00000 -0.13855 -0.13875 2.79269 R4 2.02293 0.00299 0.00000 -0.00060 -0.00108 2.02185 R5 2.02335 0.00019 0.00000 -0.00287 -0.00287 2.02048 R6 3.10184 0.11324 0.00000 0.10317 0.10431 3.20615 R7 2.98253 0.07499 0.00000 0.05466 0.05402 3.03656 R8 2.02335 0.00019 0.00000 -0.00287 -0.00287 2.02048 R9 2.02293 0.00299 0.00000 -0.00060 -0.00108 2.02185 R10 3.10184 0.11324 0.00000 0.10317 0.10431 3.20615 R11 2.98253 0.07499 0.00000 0.05466 0.05402 3.03656 R12 2.01872 0.00366 0.00000 -0.00170 -0.00170 2.01702 R13 2.86253 -0.07676 0.00000 -0.06596 -0.06577 2.79677 R14 2.86253 -0.07676 0.00000 -0.06596 -0.06577 2.79677 R15 2.02129 0.00294 0.00000 0.00111 0.00073 2.02202 R16 2.01794 0.00110 0.00000 0.00323 0.00323 2.02118 R17 2.01794 0.00110 0.00000 0.00323 0.00323 2.02118 R18 2.02129 0.00294 0.00000 0.00111 0.00073 2.02202 A1 2.10620 0.00752 0.00000 -0.02535 -0.02542 2.08078 A2 2.10620 0.00752 0.00000 -0.02535 -0.02542 2.08078 A3 2.01927 -0.02322 0.00000 0.03156 0.03039 2.04966 A4 2.18949 -0.00595 0.00000 -0.01293 -0.01271 2.17678 A5 2.02173 0.01006 0.00000 0.00339 0.00276 2.02449 A6 1.70768 0.01644 0.00000 -0.01159 -0.01085 1.69683 A7 2.07125 -0.00487 0.00000 0.01098 0.01066 2.08192 A8 1.40935 -0.00373 0.00000 -0.01117 -0.01153 1.39782 A9 1.63824 0.00432 0.00000 -0.01232 -0.01207 1.62617 A10 1.45492 0.01387 0.00000 0.02069 0.02101 1.47593 A11 2.02173 0.01006 0.00000 0.00339 0.00276 2.02449 A12 2.18949 -0.00595 0.00000 -0.01293 -0.01271 2.17678 A13 1.70768 0.01644 0.00000 -0.01159 -0.01085 1.69683 A14 2.07125 -0.00487 0.00000 0.01098 0.01066 2.08192 A15 1.63824 0.00432 0.00000 -0.01232 -0.01207 1.62617 A16 1.40935 -0.00373 0.00000 -0.01117 -0.01153 1.39782 A17 1.45492 0.01387 0.00000 0.02069 0.02101 1.47593 A18 2.06455 0.01084 0.00000 0.02081 0.02045 2.08500 A19 2.06455 0.01084 0.00000 0.02081 0.02045 2.08500 A20 2.10477 -0.02987 0.00000 -0.05823 -0.05882 2.04595 A21 1.65313 0.01634 0.00000 0.04368 0.04449 1.69762 A22 1.40137 -0.00369 0.00000 -0.00215 -0.00283 1.39854 A23 1.61868 0.00441 0.00000 0.00743 0.00734 1.62602 A24 2.15922 -0.00532 0.00000 0.01633 0.01630 2.17552 A25 2.01753 0.01162 0.00000 0.00997 0.00888 2.02640 A26 2.10507 -0.00527 0.00000 -0.02348 -0.02381 2.08126 A27 1.46404 0.01391 0.00000 0.01055 0.01105 1.47509 A28 1.65313 0.01634 0.00000 0.04368 0.04449 1.69762 A29 1.61868 0.00441 0.00000 0.00743 0.00734 1.62602 A30 1.40137 -0.00369 0.00000 -0.00215 -0.00283 1.39854 A31 2.01753 0.01162 0.00000 0.00997 0.00888 2.02640 A32 2.15922 -0.00532 0.00000 0.01633 0.01630 2.17552 A33 2.10507 -0.00527 0.00000 -0.02348 -0.02381 2.08126 A34 1.46404 0.01391 0.00000 0.01055 0.01105 1.47509 D1 0.01765 0.00876 0.00000 0.04985 0.05031 0.06796 D2 3.11778 -0.01316 0.00000 0.09169 0.09120 -3.07421 D3 -1.45185 0.00219 0.00000 0.07258 0.07260 -1.37924 D4 2.82222 -0.01589 0.00000 -0.01506 -0.01381 2.80841 D5 -0.36084 -0.03781 0.00000 0.02678 0.02708 -0.33376 D6 1.35272 -0.02245 0.00000 0.00766 0.00849 1.36121 D7 -3.11778 0.01316 0.00000 -0.09169 -0.09120 3.07421 D8 -0.01765 -0.00876 0.00000 -0.04985 -0.05031 -0.06796 D9 1.45185 -0.00219 0.00000 -0.07258 -0.07260 1.37924 D10 0.36084 0.03781 0.00000 -0.02678 -0.02708 0.33376 D11 -2.82222 0.01589 0.00000 0.01506 0.01381 -2.80841 D12 -1.35272 0.02245 0.00000 -0.00766 -0.00849 -1.36121 D13 -2.17558 0.00013 0.00000 0.03645 0.03519 -2.14039 D14 1.00855 0.02230 0.00000 -0.00629 -0.00675 1.00180 D15 -0.55100 0.01854 0.00000 0.01589 0.01558 -0.53542 D16 -1.05851 -0.02099 0.00000 -0.00909 -0.00855 -1.06706 D17 3.07042 -0.01318 0.00000 -0.01912 -0.01895 3.05147 D18 0.96559 -0.00725 0.00000 0.00590 0.00636 0.97195 D19 3.04649 -0.01306 0.00000 0.00344 0.00363 3.05011 D20 0.89223 -0.00525 0.00000 -0.00658 -0.00677 0.88546 D21 -1.21260 0.00068 0.00000 0.01843 0.01854 -1.19406 D22 0.97930 -0.00753 0.00000 -0.00964 -0.00937 0.96993 D23 -1.17495 0.00028 0.00000 -0.01966 -0.01977 -1.19472 D24 3.00340 0.00621 0.00000 0.00535 0.00554 3.00894 D25 0.92315 0.00368 0.00000 0.00516 0.00511 0.92825 D26 2.17558 -0.00013 0.00000 -0.03645 -0.03519 2.14039 D27 -1.00855 -0.02230 0.00000 0.00629 0.00675 -1.00180 D28 0.55100 -0.01854 0.00000 -0.01589 -0.01558 0.53542 D29 1.05851 0.02099 0.00000 0.00909 0.00855 1.06706 D30 -0.96559 0.00725 0.00000 -0.00590 -0.00636 -0.97195 D31 -3.07042 0.01318 0.00000 0.01912 0.01895 -3.05147 D32 -0.97930 0.00753 0.00000 0.00964 0.00937 -0.96993 D33 -3.00340 -0.00621 0.00000 -0.00535 -0.00554 -3.00894 D34 1.17495 -0.00028 0.00000 0.01966 0.01977 1.19472 D35 -3.04649 0.01306 0.00000 -0.00344 -0.00363 -3.05011 D36 1.21260 -0.00068 0.00000 -0.01843 -0.01854 1.19406 D37 -0.89223 0.00525 0.00000 0.00658 0.00677 -0.88546 D38 -0.92315 -0.00368 0.00000 -0.00516 -0.00511 -0.92825 D39 -1.38122 0.00181 0.00000 -0.01329 -0.01320 -1.39442 D40 0.04069 0.00828 0.00000 0.01278 0.01346 0.05415 D41 -3.04494 -0.01258 0.00000 -0.04420 -0.04504 -3.08997 D42 1.42262 -0.02307 0.00000 -0.06391 -0.06286 1.35977 D43 2.84453 -0.01659 0.00000 -0.03784 -0.03620 2.80833 D44 -0.24109 -0.03746 0.00000 -0.09482 -0.09470 -0.33579 D45 1.38122 -0.00181 0.00000 0.01329 0.01320 1.39442 D46 3.04494 0.01258 0.00000 0.04420 0.04504 3.08997 D47 -0.04069 -0.00828 0.00000 -0.01278 -0.01346 -0.05415 D48 -1.42262 0.02307 0.00000 0.06391 0.06286 -1.35977 D49 0.24109 0.03746 0.00000 0.09482 0.09470 0.33579 D50 -2.84453 0.01659 0.00000 0.03784 0.03620 -2.80833 D51 -0.55169 0.01846 0.00000 0.01654 0.01635 -0.53534 D52 -2.10864 0.00011 0.00000 -0.03217 -0.03332 -2.14196 D53 0.97430 0.02249 0.00000 0.02865 0.02793 1.00223 D54 0.55169 -0.01846 0.00000 -0.01654 -0.01635 0.53534 D55 2.10864 -0.00011 0.00000 0.03217 0.03332 2.14196 D56 -0.97430 -0.02249 0.00000 -0.02865 -0.02793 -1.00223 Item Value Threshold Converged? Maximum Force 0.113235 0.000450 NO RMS Force 0.027450 0.000300 NO Maximum Displacement 0.167777 0.001800 NO RMS Displacement 0.047768 0.001200 NO Predicted change in Energy=-7.645806D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264209 0.167301 0.000000 2 1 0 1.668708 1.155068 0.000000 3 6 0 0.748821 -0.401210 -1.262988 4 1 0 0.800239 0.083725 -2.215307 5 1 0 0.297446 -1.367853 -1.192006 6 6 0 0.748821 -0.401210 1.262988 7 1 0 0.297446 -1.367853 1.192006 8 1 0 0.800239 0.083725 2.215307 9 6 0 -1.264936 -0.169465 0.000000 10 1 0 -1.683419 -1.151368 0.000000 11 6 0 -0.746288 0.400766 -1.263407 12 1 0 -0.797871 -0.083908 -2.215956 13 1 0 -0.294629 1.367712 -1.192858 14 6 0 -0.746288 0.400766 1.263407 15 1 0 -0.294629 1.367712 1.192858 16 1 0 -0.797871 -0.083908 2.215956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067382 0.000000 3 C 1.477826 2.205297 0.000000 4 H 2.264915 2.609521 1.069915 0.000000 5 H 2.170761 3.109078 1.069194 1.845813 0.000000 6 C 1.477826 2.205297 2.525977 3.512313 2.676776 7 H 2.170761 3.109078 2.676776 3.737601 2.384012 8 H 2.264915 2.609521 3.512313 4.430614 3.737601 9 C 2.551467 3.218797 2.388318 3.039184 2.301749 10 H 3.229148 4.068956 2.841420 3.549873 2.321975 11 C 2.385959 2.827964 1.696620 1.843468 2.054870 12 H 3.037390 3.539708 1.844203 1.606878 1.974008 13 H 2.300841 2.307124 2.054943 1.973008 2.798904 14 C 2.385959 2.827964 3.043220 3.820172 3.201007 15 H 2.300841 2.307124 3.201414 3.803018 3.677151 16 H 3.037390 3.539708 3.820470 4.713613 3.802951 6 7 8 9 10 6 C 0.000000 7 H 1.069194 0.000000 8 H 1.069915 1.845813 0.000000 9 C 2.388318 2.301749 3.039184 0.000000 10 H 2.841420 2.321975 3.549873 1.067362 0.000000 11 C 3.043220 3.201007 3.820172 1.479985 2.209871 12 H 3.820470 3.802951 4.713613 2.266259 2.614216 13 H 3.201414 3.677151 3.803018 2.174240 3.114067 14 C 1.696620 2.054870 1.843468 1.479985 2.209871 15 H 2.054943 2.798904 1.973008 2.174240 3.114067 16 H 1.844203 1.974008 1.606878 2.266259 2.614217 11 12 13 14 15 11 C 0.000000 12 H 1.070009 0.000000 13 H 1.069560 1.845855 0.000000 14 C 2.526814 3.513337 2.678099 0.000000 15 H 2.678099 3.739046 2.385715 1.069560 0.000000 16 H 3.513337 4.431912 3.739046 1.070009 1.845855 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 0.000000 1.246627 -0.266557 2 1 0 0.000000 1.572144 -1.283092 3 6 0 1.262988 0.777574 0.340747 4 1 0 2.215307 0.790673 -0.146731 5 1 0 1.192006 0.403665 1.339911 6 6 0 -1.262988 0.777574 0.340747 7 1 0 -1.192006 0.403665 1.339911 8 1 0 -2.215307 0.790673 -0.146731 9 6 0 0.000000 -1.248174 0.268185 10 1 0 0.000000 -1.588093 1.279974 11 6 0 1.263407 -0.776007 -0.341091 12 1 0 2.215956 -0.789290 0.146139 13 1 0 1.192858 -0.401838 -1.340580 14 6 0 -1.263407 -0.776007 -0.341091 15 1 0 -1.192858 -0.401838 -1.340580 16 1 0 -2.215956 -0.789290 0.146139 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4669421 4.2132369 2.8597688 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 241.4457504611 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999886 0.015100 0.000000 0.000000 Ang= 1.73 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=4725031. 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) = -231.411821857 A.U. after 14 cycles NFock= 14 Conv=0.24D-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 0.048753628 -0.071685632 -0.000000008 2 1 0.004662134 0.002459263 0.000000002 3 6 0.043792787 0.021987001 0.082016963 4 1 0.060696147 -0.020211016 -0.004521535 5 1 0.030778319 -0.016440743 -0.013334807 6 6 0.043792784 0.021987000 -0.082016957 7 1 0.030778320 -0.016440741 0.013334808 8 1 0.060696147 -0.020211017 0.004521535 9 6 -0.047832624 0.073539276 0.000000003 10 1 -0.004192449 -0.002433591 0.000000001 11 6 -0.044380131 -0.022676296 0.082484530 12 1 -0.060674756 0.020256381 -0.004548791 13 1 -0.030907710 0.016145017 -0.013213162 14 6 -0.044380130 -0.022676299 -0.082484533 15 1 -0.030907710 0.016145017 0.013213162 16 1 -0.060674757 0.020256381 0.004548791 ------------------------------------------------------------------- Cartesian Forces: Max 0.082484533 RMS 0.039295027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.097419493 RMS 0.022609970 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.04410 -0.00403 0.00041 0.00319 0.01323 Eigenvalues --- 0.02602 0.02728 0.02803 0.03572 0.04184 Eigenvalues --- 0.04552 0.04793 0.04909 0.05016 0.05113 Eigenvalues --- 0.05202 0.05625 0.06003 0.06222 0.09307 Eigenvalues --- 0.09361 0.09401 0.09728 0.11011 0.11769 Eigenvalues --- 0.13702 0.16076 0.16489 0.18130 0.19534 Eigenvalues --- 0.20636 0.30556 0.31958 0.32115 0.35281 Eigenvalues --- 0.35863 0.39975 0.40029 0.40121 0.40327 Eigenvalues --- 0.41538 0.41546 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R13 R3 1 0.31359 -0.31359 -0.28954 0.28954 -0.28954 R2 D4 D11 D43 D50 1 0.28954 0.17594 0.17594 0.17587 0.17587 RFO step: Lambda0=2.671474153D-16 Lambda=-1.63015807D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.421 Iteration 1 RMS(Cart)= 0.04797376 RMS(Int)= 0.00120707 Iteration 2 RMS(Cart)= 0.00119393 RMS(Int)= 0.00031742 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00031741 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01706 0.00404 0.00000 0.00193 0.00193 2.01899 R2 2.79269 -0.05885 0.00000 -0.08120 -0.08118 2.71150 R3 2.79269 -0.05885 0.00000 -0.08120 -0.08118 2.71150 R4 2.02185 0.00231 0.00000 -0.00028 -0.00065 2.02120 R5 2.02048 0.00099 0.00000 0.00158 0.00158 2.02206 R6 3.20615 0.09742 0.00000 0.12077 0.12122 3.32736 R7 3.03656 0.06642 0.00000 0.08563 0.08563 3.12219 R8 2.02048 0.00099 0.00000 0.00158 0.00158 2.02206 R9 2.02185 0.00231 0.00000 -0.00028 -0.00065 2.02120 R10 3.20615 0.09742 0.00000 0.12077 0.12122 3.32736 R11 3.03656 0.06642 0.00000 0.08563 0.08563 3.12219 R12 2.01702 0.00388 0.00000 0.00341 0.00341 2.02043 R13 2.79677 -0.05982 0.00000 -0.11093 -0.11095 2.68582 R14 2.79677 -0.05982 0.00000 -0.11093 -0.11095 2.68582 R15 2.02202 0.00231 0.00000 -0.00052 -0.00090 2.02112 R16 2.02118 0.00067 0.00000 -0.00063 -0.00063 2.02055 R17 2.02118 0.00067 0.00000 -0.00063 -0.00063 2.02055 R18 2.02202 0.00231 0.00000 -0.00052 -0.00090 2.02112 A1 2.08078 0.00655 0.00000 0.02058 0.02045 2.10123 A2 2.08078 0.00655 0.00000 0.02058 0.02045 2.10123 A3 2.04966 -0.02132 0.00000 -0.02523 -0.02563 2.02403 A4 2.17678 -0.00342 0.00000 0.00763 0.00742 2.18420 A5 2.02449 0.00837 0.00000 0.01411 0.01343 2.03792 A6 1.69683 0.01385 0.00000 0.03369 0.03367 1.73050 A7 2.08192 -0.00495 0.00000 -0.02176 -0.02209 2.05983 A8 1.39782 -0.00274 0.00000 0.00370 0.00342 1.40124 A9 1.62617 0.00379 0.00000 0.00518 0.00519 1.63136 A10 1.47593 0.01166 0.00000 0.00705 0.00713 1.48306 A11 2.02449 0.00837 0.00000 0.01411 0.01343 2.03792 A12 2.17678 -0.00342 0.00000 0.00763 0.00742 2.18420 A13 1.69683 0.01385 0.00000 0.03369 0.03367 1.73050 A14 2.08192 -0.00495 0.00000 -0.02176 -0.02209 2.05983 A15 1.62617 0.00379 0.00000 0.00518 0.00519 1.63136 A16 1.39782 -0.00274 0.00000 0.00370 0.00342 1.40124 A17 1.47593 0.01166 0.00000 0.00705 0.00713 1.48306 A18 2.08500 0.00623 0.00000 -0.01470 -0.01506 2.06994 A19 2.08500 0.00623 0.00000 -0.01470 -0.01506 2.06994 A20 2.04595 -0.02039 0.00000 0.00836 0.00755 2.05350 A21 1.69762 0.01394 0.00000 -0.00580 -0.00561 1.69201 A22 1.39854 -0.00278 0.00000 -0.00914 -0.00932 1.38921 A23 1.62602 0.00379 0.00000 -0.00907 -0.00883 1.61719 A24 2.17552 -0.00333 0.00000 -0.00202 -0.00185 2.17367 A25 2.02640 0.00822 0.00000 0.00134 0.00107 2.02747 A26 2.08126 -0.00492 0.00000 0.00074 0.00051 2.08177 A27 1.47509 0.01170 0.00000 0.02058 0.02067 1.49576 A28 1.69762 0.01394 0.00000 -0.00580 -0.00561 1.69201 A29 1.62602 0.00379 0.00000 -0.00907 -0.00883 1.61719 A30 1.39854 -0.00278 0.00000 -0.00914 -0.00932 1.38921 A31 2.02640 0.00822 0.00000 0.00134 0.00107 2.02747 A32 2.17552 -0.00333 0.00000 -0.00202 -0.00185 2.17367 A33 2.08126 -0.00492 0.00000 0.00074 0.00051 2.08177 A34 1.47509 0.01170 0.00000 0.02058 0.02067 1.49576 D1 0.06796 0.00766 0.00000 -0.07117 -0.07094 -0.00298 D2 -3.07421 -0.01120 0.00000 -0.12458 -0.12506 3.08392 D3 -1.37924 0.00168 0.00000 -0.09899 -0.09876 -1.47800 D4 2.80841 -0.01271 0.00000 -0.02432 -0.02377 2.78465 D5 -0.33376 -0.03157 0.00000 -0.07774 -0.07788 -0.41164 D6 1.36121 -0.01869 0.00000 -0.05214 -0.05158 1.30963 D7 3.07421 0.01120 0.00000 0.12458 0.12506 -3.08392 D8 -0.06796 -0.00766 0.00000 0.07117 0.07094 0.00298 D9 1.37924 -0.00168 0.00000 0.09899 0.09876 1.47800 D10 0.33376 0.03157 0.00000 0.07774 0.07788 0.41164 D11 -2.80841 0.01271 0.00000 0.02432 0.02377 -2.78465 D12 -1.36121 0.01869 0.00000 0.05214 0.05158 -1.30963 D13 -2.14039 0.00005 0.00000 -0.02219 -0.02258 -2.16297 D14 1.00180 0.01948 0.00000 0.03284 0.03214 1.03394 D15 -0.53542 0.01566 0.00000 0.02051 0.02010 -0.51532 D16 -1.06706 -0.01551 0.00000 -0.00272 -0.00243 -1.06949 D17 3.05147 -0.01030 0.00000 -0.00105 -0.00101 3.05046 D18 0.97195 -0.00476 0.00000 -0.00364 -0.00348 0.96847 D19 3.05011 -0.01021 0.00000 -0.00638 -0.00642 3.04370 D20 0.88546 -0.00500 0.00000 -0.00471 -0.00500 0.88046 D21 -1.19406 0.00055 0.00000 -0.00730 -0.00747 -1.20153 D22 0.96993 -0.00463 0.00000 0.01673 0.01696 0.98689 D23 -1.19472 0.00058 0.00000 0.01840 0.01838 -1.17634 D24 3.00894 0.00613 0.00000 0.01581 0.01591 3.02486 D25 0.92825 0.00165 0.00000 0.00271 0.00227 0.93052 D26 2.14039 -0.00005 0.00000 0.02219 0.02258 2.16297 D27 -1.00180 -0.01948 0.00000 -0.03284 -0.03214 -1.03394 D28 0.53542 -0.01566 0.00000 -0.02051 -0.02010 0.51532 D29 1.06706 0.01551 0.00000 0.00272 0.00243 1.06949 D30 -0.97195 0.00476 0.00000 0.00364 0.00348 -0.96847 D31 -3.05147 0.01030 0.00000 0.00105 0.00101 -3.05046 D32 -0.96993 0.00463 0.00000 -0.01673 -0.01696 -0.98689 D33 -3.00894 -0.00613 0.00000 -0.01581 -0.01591 -3.02486 D34 1.19472 -0.00058 0.00000 -0.01840 -0.01838 1.17634 D35 -3.05011 0.01021 0.00000 0.00638 0.00642 -3.04370 D36 1.19406 -0.00055 0.00000 0.00730 0.00747 1.20153 D37 -0.88546 0.00500 0.00000 0.00471 0.00500 -0.88046 D38 -0.92825 -0.00165 0.00000 -0.00271 -0.00227 -0.93052 D39 -1.39442 0.00182 0.00000 0.06956 0.06967 -1.32475 D40 0.05415 0.00778 0.00000 0.05441 0.05446 0.10861 D41 -3.08997 -0.01112 0.00000 0.08252 0.08229 -3.00768 D42 1.35977 -0.01871 0.00000 0.00846 0.00890 1.36867 D43 2.80833 -0.01275 0.00000 -0.00669 -0.00630 2.80203 D44 -0.33579 -0.03165 0.00000 0.02141 0.02153 -0.31426 D45 1.39442 -0.00182 0.00000 -0.06956 -0.06967 1.32475 D46 3.08997 0.01112 0.00000 -0.08252 -0.08229 3.00768 D47 -0.05415 -0.00778 0.00000 -0.05441 -0.05446 -0.10861 D48 -1.35977 0.01871 0.00000 -0.00846 -0.00890 -1.36867 D49 0.33579 0.03165 0.00000 -0.02141 -0.02153 0.31426 D50 -2.80833 0.01275 0.00000 0.00669 0.00630 -2.80203 D51 -0.53534 0.01567 0.00000 0.01988 0.01938 -0.51596 D52 -2.14196 0.00000 0.00000 0.03295 0.03234 -2.10962 D53 1.00223 0.01944 0.00000 0.00402 0.00370 1.00594 D54 0.53534 -0.01567 0.00000 -0.01988 -0.01938 0.51596 D55 2.14196 0.00000 0.00000 -0.03295 -0.03234 2.10962 D56 -1.00223 -0.01944 0.00000 -0.00402 -0.00370 -1.00594 Item Value Threshold Converged? Maximum Force 0.097419 0.000450 NO RMS Force 0.022610 0.000300 NO Maximum Displacement 0.235207 0.001800 NO RMS Displacement 0.047994 0.001200 NO Predicted change in Energy=-6.277226D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.299633 0.142442 0.000000 2 1 0 1.793175 1.090022 0.000000 3 6 0 0.762588 -0.396304 -1.216623 4 1 0 0.806244 0.080348 -2.173119 5 1 0 0.328834 -1.372892 -1.160990 6 6 0 0.762588 -0.396304 1.216623 7 1 0 0.328834 -1.372892 1.160990 8 1 0 0.806244 0.080348 2.173119 9 6 0 -1.282000 -0.141351 0.000000 10 1 0 -1.621998 -1.155016 0.000000 11 6 0 -0.800302 0.414663 -1.216074 12 1 0 -0.838378 -0.077422 -2.164917 13 1 0 -0.353391 1.383559 -1.147101 14 6 0 -0.800302 0.414663 1.216074 15 1 0 -0.353391 1.383559 1.147101 16 1 0 -0.838378 -0.077422 2.164917 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.068406 0.000000 3 C 1.434865 2.179781 0.000000 4 H 2.229290 2.591509 1.069573 0.000000 5 H 2.141632 3.091624 1.070029 1.834184 0.000000 6 C 1.434865 2.179781 2.433247 3.423369 2.606705 7 H 2.141632 3.091624 2.606705 3.668257 2.321980 8 H 2.229290 2.591509 3.423369 4.346238 3.668257 9 C 2.597185 3.312549 2.392805 3.021980 2.336531 10 H 3.196768 4.087004 2.782457 3.484958 2.280595 11 C 2.441858 2.942969 1.760765 1.899656 2.115027 12 H 3.050622 3.602063 1.887866 1.652193 2.012088 13 H 2.364044 2.451479 2.101941 2.023815 2.839656 14 C 2.441858 2.942969 3.003050 3.765553 3.181310 15 H 2.364044 2.451479 3.162360 3.750597 3.659336 16 H 3.050622 3.602063 3.754942 4.642007 3.755301 6 7 8 9 10 6 C 0.000000 7 H 1.070029 0.000000 8 H 1.069573 1.834184 0.000000 9 C 2.392805 2.336531 3.021980 0.000000 10 H 2.782457 2.280595 3.484958 1.069166 0.000000 11 C 3.003050 3.181310 3.765553 1.421274 2.148934 12 H 3.754942 3.755301 4.642007 2.210826 2.542073 13 H 3.162360 3.659336 3.750597 2.122147 3.060976 14 C 1.760765 2.115027 1.899656 1.421274 2.148934 15 H 2.101941 2.839656 2.023815 2.122147 3.060976 16 H 1.887866 2.012088 1.652193 2.210826 2.542073 11 12 13 14 15 11 C 0.000000 12 H 1.069532 0.000000 13 H 1.069227 1.845434 0.000000 14 C 2.432148 3.416825 2.592892 0.000000 15 H 2.592892 3.652279 2.294203 1.069227 0.000000 16 H 3.416825 4.329833 3.652279 1.069532 1.845434 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 0.000000 1.283541 -0.277619 2 1 0 0.000000 1.672588 -1.272673 3 6 0 1.216623 0.807386 0.315627 4 1 0 2.173119 0.799660 -0.162957 5 1 0 1.160990 0.480893 1.333109 6 6 0 -1.216623 0.807386 0.315627 7 1 0 -1.160990 0.480893 1.333109 8 1 0 -2.173119 0.799660 -0.162957 9 6 0 0.000000 -1.252754 0.281467 10 1 0 0.000000 -1.482054 1.325755 11 6 0 1.216074 -0.833478 -0.323011 12 1 0 2.164917 -0.818549 0.170320 13 1 0 1.147101 -0.493079 -1.334256 14 6 0 -1.216074 -0.833478 -0.323011 15 1 0 -1.147101 -0.493079 -1.334256 16 1 0 -2.164917 -0.818549 0.170320 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2098177 4.4826003 2.8884539 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 242.8448903310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999918 0.012818 0.000000 0.000000 Ang= 1.47 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=4725139. 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) = -231.470631645 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 1.9990 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 0.039288759 -0.052889263 -0.000000009 2 1 0.000852724 0.003204548 0.000000001 3 6 0.034268634 0.016067611 0.051828416 4 1 0.053816375 -0.017388645 -0.004759150 5 1 0.023697735 -0.012294273 -0.011658232 6 6 0.034268632 0.016067609 -0.051828408 7 1 0.023697736 -0.012294273 0.011658231 8 1 0.053816374 -0.017388645 0.004759150 9 6 -0.051385230 0.045467325 0.000000004 10 1 -0.006600801 -0.001734248 0.000000000 11 6 -0.024346506 -0.016338594 0.050035292 12 1 -0.052848270 0.018546540 -0.004792244 13 1 -0.025665690 0.014383182 -0.013134533 14 6 -0.024346509 -0.016338595 -0.050035296 15 1 -0.025665690 0.014383182 0.013134533 16 1 -0.052848270 0.018546540 0.004792243 ------------------------------------------------------------------- Cartesian Forces: Max 0.053816375 RMS 0.029085272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.077091043 RMS 0.016461228 Search for a saddle point. Step number 4 out of a maximum of 100 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 --- -0.04409 -0.00987 0.00040 0.00748 0.01453 Eigenvalues --- 0.02600 0.02725 0.02766 0.03583 0.04171 Eigenvalues --- 0.04511 0.04778 0.04940 0.05012 0.05107 Eigenvalues --- 0.05226 0.05621 0.06001 0.06217 0.09272 Eigenvalues --- 0.09348 0.09656 0.09877 0.10981 0.11910 Eigenvalues --- 0.13689 0.16296 0.16821 0.18107 0.19527 Eigenvalues --- 0.23756 0.31935 0.32094 0.33375 0.35261 Eigenvalues --- 0.36201 0.39976 0.40028 0.40185 0.40327 Eigenvalues --- 0.41544 0.41571 Eigenvectors required to have negative eigenvalues: R6 R10 R3 R2 R14 1 -0.31312 0.31312 -0.28994 0.28994 -0.28991 R13 D43 D50 D4 D11 1 0.28991 0.17661 0.17661 0.17634 0.17634 RFO step: Lambda0=4.128641873D-16 Lambda=-1.03691929D-01. 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)= 0.04156900 RMS(Int)= 0.00130447 Iteration 2 RMS(Cart)= 0.00108650 RMS(Int)= 0.00062731 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00062731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01899 0.00324 0.00000 0.00489 0.00489 2.02389 R2 2.71150 -0.03181 0.00000 -0.05595 -0.05617 2.65533 R3 2.71150 -0.03181 0.00000 -0.05595 -0.05617 2.65533 R4 2.02120 0.00214 0.00000 -0.00254 -0.00333 2.01787 R5 2.02206 0.00101 0.00000 -0.00012 -0.00012 2.02194 R6 3.32736 0.07709 0.00000 0.10442 0.10489 3.43225 R7 3.12219 0.05633 0.00000 0.16218 0.16252 3.28472 R8 2.02206 0.00101 0.00000 -0.00012 -0.00012 2.02194 R9 2.02120 0.00214 0.00000 -0.00254 -0.00333 2.01787 R10 3.32736 0.07709 0.00000 0.10442 0.10489 3.43225 R11 3.12219 0.05633 0.00000 0.16218 0.16252 3.28472 R12 2.02043 0.00374 0.00000 0.00292 0.00292 2.02335 R13 2.68582 -0.02623 0.00000 -0.00273 -0.00251 2.68331 R14 2.68582 -0.02623 0.00000 -0.00273 -0.00251 2.68331 R15 2.02112 0.00206 0.00000 -0.00160 -0.00216 2.01896 R16 2.02055 0.00146 0.00000 0.00342 0.00342 2.02397 R17 2.02055 0.00146 0.00000 0.00342 0.00342 2.02397 R18 2.02112 0.00206 0.00000 -0.00160 -0.00216 2.01896 A1 2.10123 0.00267 0.00000 0.00260 0.00061 2.10184 A2 2.10123 0.00267 0.00000 0.00260 0.00061 2.10184 A3 2.02403 -0.01055 0.00000 0.02758 0.02664 2.05067 A4 2.18420 -0.00146 0.00000 -0.00817 -0.00848 2.17573 A5 2.03792 0.00500 0.00000 0.01626 0.01604 2.05396 A6 1.73050 0.00971 0.00000 0.00959 0.00944 1.73994 A7 2.05983 -0.00422 0.00000 -0.01069 -0.01155 2.04828 A8 1.40124 -0.00128 0.00000 0.02668 0.02673 1.42797 A9 1.63136 0.00329 0.00000 0.00884 0.00924 1.64060 A10 1.48306 0.00855 0.00000 -0.00716 -0.00773 1.47533 A11 2.03792 0.00500 0.00000 0.01626 0.01604 2.05396 A12 2.18420 -0.00146 0.00000 -0.00817 -0.00848 2.17573 A13 1.73050 0.00971 0.00000 0.00959 0.00944 1.73994 A14 2.05983 -0.00422 0.00000 -0.01069 -0.01155 2.04828 A15 1.63136 0.00329 0.00000 0.00884 0.00924 1.64060 A16 1.40124 -0.00128 0.00000 0.02668 0.02673 1.42797 A17 1.48306 0.00855 0.00000 -0.00716 -0.00773 1.47533 A18 2.06994 0.00499 0.00000 -0.00046 -0.00258 2.06736 A19 2.06994 0.00499 0.00000 -0.00046 -0.00258 2.06736 A20 2.05350 -0.01691 0.00000 -0.03706 -0.03709 2.01641 A21 1.69201 0.01084 0.00000 0.02056 0.02035 1.71236 A22 1.38921 -0.00120 0.00000 0.01831 0.01785 1.40707 A23 1.61719 0.00338 0.00000 0.01231 0.01286 1.63005 A24 2.17367 -0.00079 0.00000 0.01566 0.01530 2.18897 A25 2.02747 0.00618 0.00000 0.00169 0.00133 2.02880 A26 2.08177 -0.00504 0.00000 -0.01603 -0.01691 2.06486 A27 1.49576 0.00856 0.00000 0.00096 0.00070 1.49646 A28 1.69201 0.01084 0.00000 0.02056 0.02035 1.71236 A29 1.61719 0.00338 0.00000 0.01231 0.01286 1.63005 A30 1.38921 -0.00120 0.00000 0.01831 0.01785 1.40707 A31 2.02747 0.00618 0.00000 0.00169 0.00133 2.02880 A32 2.17367 -0.00079 0.00000 0.01566 0.01530 2.18897 A33 2.08177 -0.00504 0.00000 -0.01603 -0.01691 2.06486 A34 1.49576 0.00856 0.00000 0.00096 0.00070 1.49646 D1 -0.00298 0.00708 0.00000 -0.08529 -0.08535 -0.08833 D2 3.08392 -0.00808 0.00000 -0.14303 -0.14347 2.94045 D3 -1.47800 0.00207 0.00000 -0.12388 -0.12362 -1.60162 D4 2.78465 -0.00811 0.00000 0.01383 0.01403 2.79867 D5 -0.41164 -0.02327 0.00000 -0.04390 -0.04410 -0.45573 D6 1.30963 -0.01312 0.00000 -0.02475 -0.02425 1.28538 D7 -3.08392 0.00808 0.00000 0.14303 0.14347 -2.94045 D8 0.00298 -0.00708 0.00000 0.08529 0.08535 0.08833 D9 1.47800 -0.00207 0.00000 0.12388 0.12362 1.60162 D10 0.41164 0.02327 0.00000 0.04390 0.04410 0.45573 D11 -2.78465 0.00811 0.00000 -0.01383 -0.01403 -2.79867 D12 -1.30963 0.01312 0.00000 0.02475 0.02425 -1.28538 D13 -2.16297 0.00108 0.00000 -0.00172 -0.00217 -2.16514 D14 1.03394 0.01615 0.00000 0.05591 0.05499 1.08893 D15 -0.51532 0.01230 0.00000 0.02951 0.02852 -0.48679 D16 -1.06949 -0.00937 0.00000 0.00226 0.00202 -1.06747 D17 3.05046 -0.00703 0.00000 -0.01124 -0.01179 3.03867 D18 0.96847 -0.00133 0.00000 0.00827 0.00820 0.97667 D19 3.04370 -0.00683 0.00000 0.00942 0.00887 3.05257 D20 0.88046 -0.00450 0.00000 -0.00407 -0.00494 0.87552 D21 -1.20153 0.00120 0.00000 0.01543 0.01505 -1.18648 D22 0.98689 -0.00205 0.00000 0.02228 0.02211 1.00901 D23 -1.17634 0.00028 0.00000 0.00879 0.00830 -1.16805 D24 3.02486 0.00598 0.00000 0.02829 0.02829 3.05314 D25 0.93052 -0.00057 0.00000 -0.02073 -0.02079 0.90973 D26 2.16297 -0.00108 0.00000 0.00172 0.00217 2.16514 D27 -1.03394 -0.01615 0.00000 -0.05591 -0.05499 -1.08893 D28 0.51532 -0.01230 0.00000 -0.02951 -0.02852 0.48679 D29 1.06949 0.00937 0.00000 -0.00226 -0.00202 1.06747 D30 -0.96847 0.00133 0.00000 -0.00827 -0.00820 -0.97667 D31 -3.05046 0.00703 0.00000 0.01124 0.01179 -3.03867 D32 -0.98689 0.00205 0.00000 -0.02228 -0.02211 -1.00901 D33 -3.02486 -0.00598 0.00000 -0.02829 -0.02829 -3.05314 D34 1.17634 -0.00028 0.00000 -0.00879 -0.00830 1.16805 D35 -3.04370 0.00683 0.00000 -0.00942 -0.00887 -3.05257 D36 1.20153 -0.00120 0.00000 -0.01543 -0.01505 1.18648 D37 -0.88046 0.00450 0.00000 0.00407 0.00494 -0.87552 D38 -0.93052 0.00057 0.00000 0.02073 0.02079 -0.90973 D39 -1.32475 0.00012 0.00000 0.06296 0.06299 -1.26176 D40 0.10861 0.00600 0.00000 0.09957 0.09957 0.20818 D41 -3.00768 -0.01030 0.00000 0.03832 0.03775 -2.96993 D42 1.36867 -0.01488 0.00000 -0.02636 -0.02571 1.34296 D43 2.80203 -0.00900 0.00000 0.01026 0.01087 2.81290 D44 -0.31426 -0.02530 0.00000 -0.05100 -0.05095 -0.36521 D45 1.32475 -0.00012 0.00000 -0.06296 -0.06299 1.26176 D46 3.00768 0.01030 0.00000 -0.03832 -0.03775 2.96993 D47 -0.10861 -0.00600 0.00000 -0.09957 -0.09957 -0.20818 D48 -1.36867 0.01488 0.00000 0.02636 0.02571 -1.34296 D49 0.31426 0.02530 0.00000 0.05100 0.05095 0.36521 D50 -2.80203 0.00900 0.00000 -0.01026 -0.01087 -2.81290 D51 -0.51596 0.01223 0.00000 0.02953 0.02870 -0.48727 D52 -2.10962 -0.00037 0.00000 -0.00557 -0.00646 -2.11608 D53 1.00594 0.01655 0.00000 0.05772 0.05678 1.06272 D54 0.51596 -0.01223 0.00000 -0.02953 -0.02870 0.48727 D55 2.10962 0.00037 0.00000 0.00557 0.00646 2.11608 D56 -1.00594 -0.01655 0.00000 -0.05772 -0.05678 -1.06272 Item Value Threshold Converged? Maximum Force 0.077091 0.000450 NO RMS Force 0.016461 0.000300 NO Maximum Displacement 0.183317 0.001800 NO RMS Displacement 0.041645 0.001200 NO Predicted change in Energy=-4.493458D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.305961 0.115290 0.000000 2 1 0 1.890182 1.012907 0.000000 3 6 0 0.785098 -0.394759 -1.201237 4 1 0 0.858613 0.090571 -2.149533 5 1 0 0.372933 -1.382016 -1.184792 6 6 0 0.785098 -0.394759 1.201237 7 1 0 0.372933 -1.382016 1.184792 8 1 0 0.858613 0.090571 2.149533 9 6 0 -1.344770 -0.142733 0.000000 10 1 0 -1.626722 -1.175655 0.000000 11 6 0 -0.838080 0.420183 -1.201098 12 1 0 -0.874574 -0.040467 -2.164385 13 1 0 -0.416316 1.401584 -1.123076 14 6 0 -0.838080 0.420183 1.201098 15 1 0 -0.416316 1.401584 1.123076 16 1 0 -0.874574 -0.040467 2.164385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070995 0.000000 3 C 1.405139 2.155389 0.000000 4 H 2.195729 2.556430 1.067809 0.000000 5 H 2.125135 3.072691 1.069966 1.826232 0.000000 6 C 1.405139 2.155389 2.402473 3.386533 2.614897 7 H 2.125135 3.072691 2.614897 3.677243 2.369583 8 H 2.195729 2.556430 3.386533 4.299067 3.677243 9 C 2.663259 3.435173 2.458215 3.087041 2.426944 10 H 3.204242 4.142272 2.805289 3.521465 2.333439 11 C 2.476390 3.039304 1.816270 1.971533 2.171345 12 H 3.076289 3.665792 1.951330 1.738197 2.077410 13 H 2.425301 2.594667 2.162487 2.097096 2.893985 14 C 2.476390 3.039304 3.011652 3.770165 3.225979 15 H 2.425301 2.594667 3.173747 3.748890 3.701026 16 H 3.076289 3.665792 3.769277 4.650914 3.817462 6 7 8 9 10 6 C 0.000000 7 H 1.069966 0.000000 8 H 1.067809 1.826232 0.000000 9 C 2.458215 2.426944 3.087041 0.000000 10 H 2.805289 2.333439 3.521465 1.070713 0.000000 11 C 3.011652 3.225979 3.770165 1.419946 2.147392 12 H 3.769277 3.817462 4.650914 2.217230 2.557136 13 H 3.173747 3.701026 3.748890 2.123262 3.060808 14 C 1.816270 2.171345 1.971533 1.419946 2.147392 15 H 2.162487 2.893985 2.097096 2.123262 3.060808 16 H 1.951330 2.077410 1.738197 2.217230 2.557136 11 12 13 14 15 11 C 0.000000 12 H 1.068388 0.000000 13 H 1.071037 1.836800 0.000000 14 C 2.402196 3.397059 2.557894 0.000000 15 H 2.557894 3.618966 2.246153 1.071037 0.000000 16 H 3.397059 4.328771 3.618966 1.068388 1.836800 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 0.000000 1.298137 -0.272829 2 1 0 0.000000 1.768723 -1.234899 3 6 0 1.201237 0.843249 0.296842 4 1 0 2.149533 0.857127 -0.193827 5 1 0 1.184792 0.554353 1.326937 6 6 0 -1.201237 0.843249 0.296842 7 1 0 -1.184792 0.554353 1.326937 8 1 0 -2.149533 0.857127 -0.193827 9 6 0 0.000000 -1.301458 0.306011 10 1 0 0.000000 -1.455551 1.365578 11 6 0 1.201098 -0.867075 -0.314408 12 1 0 2.164385 -0.847212 0.147257 13 1 0 1.123076 -0.567937 -1.339859 14 6 0 -1.201098 -0.867075 -0.314408 15 1 0 -1.123076 -0.567937 -1.339859 16 1 0 -2.164385 -0.847212 0.147257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9378308 4.5717165 2.8301801 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 241.3494456224 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.007249 0.000000 0.000000 Ang= 0.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4725097. 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) = -231.514177135 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 1.9994 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 0.043790309 -0.032548569 -0.000000010 2 1 -0.003938106 0.004868554 0.000000001 3 6 0.016075387 0.010076620 0.031103247 4 1 0.045082288 -0.013717947 -0.005138557 5 1 0.016444202 -0.008772320 -0.008995569 6 6 0.016075386 0.010076616 -0.031103235 7 1 0.016444204 -0.008772317 0.008995568 8 1 0.045082287 -0.013717948 0.005138556 9 6 -0.023557932 0.040006484 0.000000006 10 1 -0.008814585 -0.000164548 0.000000000 11 6 -0.015800258 -0.018493996 0.041688766 12 1 -0.044495789 0.014268656 -0.004626809 13 1 -0.021045669 0.010558027 -0.011156986 14 6 -0.015800268 -0.018493992 -0.041688774 15 1 -0.021045667 0.010558026 0.011156988 16 1 -0.044495788 0.014268655 0.004626809 ------------------------------------------------------------------- Cartesian Forces: Max 0.045082288 RMS 0.022211808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.054516757 RMS 0.011880502 Search for a saddle point. Step number 5 out of a maximum of 100 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 --- -0.04406 -0.00368 0.00192 0.01119 0.01529 Eigenvalues --- 0.02599 0.02710 0.02722 0.03746 0.04157 Eigenvalues --- 0.04410 0.04754 0.04951 0.05008 0.05096 Eigenvalues --- 0.05297 0.05609 0.05999 0.06289 0.09226 Eigenvalues --- 0.09298 0.09661 0.10049 0.10890 0.12343 Eigenvalues --- 0.13657 0.16440 0.17662 0.18070 0.19506 Eigenvalues --- 0.22690 0.31887 0.32069 0.33391 0.35247 Eigenvalues --- 0.36252 0.39980 0.40028 0.40188 0.40327 Eigenvalues --- 0.41544 0.41569 Eigenvectors required to have negative eigenvalues: R10 R6 R3 R2 R14 1 0.31376 -0.31376 -0.29071 0.29071 -0.29064 R13 D43 D50 D4 D11 1 0.29064 0.17777 0.17777 0.17500 0.17500 RFO step: Lambda0=2.081668171D-17 Lambda=-7.27548632D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.04078869 RMS(Int)= 0.00144332 Iteration 2 RMS(Cart)= 0.00134263 RMS(Int)= 0.00058846 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00058846 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02389 0.00193 0.00000 -0.00033 -0.00033 2.02355 R2 2.65533 -0.01269 0.00000 0.03355 0.03374 2.68907 R3 2.65533 -0.01269 0.00000 0.03355 0.03374 2.68907 R4 2.01787 0.00205 0.00000 0.00063 0.00028 2.01815 R5 2.02194 0.00162 0.00000 0.00342 0.00342 2.02536 R6 3.43225 0.05452 0.00000 0.06529 0.06599 3.49824 R7 3.28472 0.04437 0.00000 0.17080 0.17076 3.45548 R8 2.02194 0.00162 0.00000 0.00342 0.00342 2.02536 R9 2.01787 0.00205 0.00000 0.00063 0.00028 2.01815 R10 3.43225 0.05452 0.00000 0.06529 0.06599 3.49824 R11 3.28472 0.04437 0.00000 0.17080 0.17076 3.45548 R12 2.02335 0.00248 0.00000 0.00474 0.00474 2.02810 R13 2.68331 -0.02350 0.00000 -0.05853 -0.05872 2.62458 R14 2.68331 -0.02350 0.00000 -0.05853 -0.05872 2.62458 R15 2.01896 0.00225 0.00000 -0.00357 -0.00437 2.01459 R16 2.02397 0.00057 0.00000 -0.00059 -0.00059 2.02337 R17 2.02397 0.00057 0.00000 -0.00059 -0.00059 2.02337 R18 2.01896 0.00225 0.00000 -0.00357 -0.00437 2.01459 A1 2.10184 0.00433 0.00000 0.02435 0.02321 2.12505 A2 2.10184 0.00433 0.00000 0.02435 0.02321 2.12505 A3 2.05067 -0.01159 0.00000 -0.03103 -0.03127 2.01940 A4 2.17573 -0.00045 0.00000 0.00804 0.00714 2.18287 A5 2.05396 0.00311 0.00000 0.00544 0.00425 2.05821 A6 1.73994 0.00553 0.00000 0.02084 0.02078 1.76072 A7 2.04828 -0.00370 0.00000 -0.02216 -0.02371 2.02457 A8 1.42797 0.00058 0.00000 0.03591 0.03556 1.46353 A9 1.64060 0.00260 0.00000 0.01948 0.02016 1.66076 A10 1.47533 0.00461 0.00000 -0.02184 -0.02191 1.45342 A11 2.05396 0.00311 0.00000 0.00544 0.00425 2.05821 A12 2.17573 -0.00045 0.00000 0.00804 0.00714 2.18287 A13 1.73994 0.00553 0.00000 0.02084 0.02078 1.76072 A14 2.04828 -0.00370 0.00000 -0.02216 -0.02371 2.02457 A15 1.64060 0.00260 0.00000 0.01948 0.02016 1.66076 A16 1.42797 0.00058 0.00000 0.03591 0.03556 1.46353 A17 1.47533 0.00461 0.00000 -0.02184 -0.02191 1.45342 A18 2.06736 0.00096 0.00000 -0.00315 -0.00366 2.06370 A19 2.06736 0.00096 0.00000 -0.00315 -0.00366 2.06370 A20 2.01641 -0.00645 0.00000 0.03673 0.03590 2.05231 A21 1.71236 0.00876 0.00000 -0.00812 -0.00775 1.70460 A22 1.40707 -0.00020 0.00000 0.02745 0.02735 1.43441 A23 1.63005 0.00311 0.00000 0.00547 0.00582 1.63587 A24 2.18897 -0.00036 0.00000 -0.00825 -0.00785 2.18112 A25 2.02880 0.00402 0.00000 0.01480 0.01458 2.04337 A26 2.06486 -0.00411 0.00000 -0.00753 -0.00818 2.05669 A27 1.49646 0.00537 0.00000 -0.01158 -0.01196 1.48450 A28 1.71236 0.00876 0.00000 -0.00812 -0.00775 1.70460 A29 1.63005 0.00311 0.00000 0.00547 0.00582 1.63587 A30 1.40707 -0.00020 0.00000 0.02745 0.02735 1.43441 A31 2.02880 0.00402 0.00000 0.01480 0.01458 2.04337 A32 2.18897 -0.00036 0.00000 -0.00825 -0.00785 2.18112 A33 2.06486 -0.00411 0.00000 -0.00753 -0.00818 2.05669 A34 1.49646 0.00537 0.00000 -0.01158 -0.01196 1.48450 D1 -0.08833 0.00718 0.00000 -0.06533 -0.06502 -0.15335 D2 2.94045 -0.00419 0.00000 -0.16025 -0.16089 2.77956 D3 -1.60162 0.00275 0.00000 -0.12452 -0.12429 -1.72590 D4 2.79867 -0.00487 0.00000 0.01450 0.01542 2.81409 D5 -0.45573 -0.01624 0.00000 -0.08042 -0.08045 -0.53618 D6 1.28538 -0.00931 0.00000 -0.04469 -0.04385 1.24154 D7 -2.94045 0.00419 0.00000 0.16025 0.16089 -2.77956 D8 0.08833 -0.00718 0.00000 0.06533 0.06502 0.15335 D9 1.60162 -0.00275 0.00000 0.12452 0.12429 1.72590 D10 0.45573 0.01624 0.00000 0.08042 0.08045 0.53618 D11 -2.79867 0.00487 0.00000 -0.01450 -0.01542 -2.81409 D12 -1.28538 0.00931 0.00000 0.04469 0.04385 -1.24154 D13 -2.16514 0.00127 0.00000 -0.02544 -0.02647 -2.19160 D14 1.08893 0.01221 0.00000 0.06759 0.06614 1.15508 D15 -0.48679 0.00843 0.00000 0.02379 0.02304 -0.46376 D16 -1.06747 -0.00566 0.00000 0.00755 0.00784 -1.05962 D17 3.03867 -0.00439 0.00000 0.01349 0.01336 3.05203 D18 0.97667 0.00026 0.00000 0.02255 0.02270 0.99937 D19 3.05257 -0.00494 0.00000 -0.00332 -0.00360 3.04897 D20 0.87552 -0.00367 0.00000 0.00262 0.00192 0.87744 D21 -1.18648 0.00097 0.00000 0.01169 0.01126 -1.17522 D22 1.00901 -0.00088 0.00000 0.02135 0.02138 1.03039 D23 -1.16805 0.00039 0.00000 0.02728 0.02690 -1.14115 D24 3.05314 0.00503 0.00000 0.03635 0.03624 3.08938 D25 0.90973 -0.00190 0.00000 -0.02332 -0.02276 0.88697 D26 2.16514 -0.00127 0.00000 0.02544 0.02647 2.19160 D27 -1.08893 -0.01221 0.00000 -0.06759 -0.06614 -1.15508 D28 0.48679 -0.00843 0.00000 -0.02379 -0.02304 0.46376 D29 1.06747 0.00566 0.00000 -0.00755 -0.00784 1.05962 D30 -0.97667 -0.00026 0.00000 -0.02255 -0.02270 -0.99937 D31 -3.03867 0.00439 0.00000 -0.01349 -0.01336 -3.05203 D32 -1.00901 0.00088 0.00000 -0.02135 -0.02138 -1.03039 D33 -3.05314 -0.00503 0.00000 -0.03635 -0.03624 -3.08938 D34 1.16805 -0.00039 0.00000 -0.02728 -0.02690 1.14115 D35 -3.05257 0.00494 0.00000 0.00332 0.00360 -3.04897 D36 1.18648 -0.00097 0.00000 -0.01169 -0.01126 1.17522 D37 -0.87552 0.00367 0.00000 -0.00262 -0.00192 -0.87744 D38 -0.90973 0.00190 0.00000 0.02332 0.02276 -0.88697 D39 -1.26176 -0.00151 0.00000 -0.03442 -0.03432 -1.29608 D40 0.20818 0.00436 0.00000 -0.00695 -0.00679 0.20139 D41 -2.96993 -0.01043 0.00000 -0.03956 -0.03993 -3.00987 D42 1.34296 -0.00969 0.00000 0.02134 0.02192 1.36489 D43 2.81290 -0.00382 0.00000 0.04881 0.04945 2.86235 D44 -0.36521 -0.01860 0.00000 0.01620 0.01631 -0.34890 D45 1.26176 0.00151 0.00000 0.03442 0.03432 1.29608 D46 2.96993 0.01043 0.00000 0.03956 0.03993 3.00987 D47 -0.20818 -0.00436 0.00000 0.00695 0.00679 -0.20139 D48 -1.34296 0.00969 0.00000 -0.02134 -0.02192 -1.36489 D49 0.36521 0.01860 0.00000 -0.01620 -0.01631 0.34890 D50 -2.81290 0.00382 0.00000 -0.04881 -0.04945 -2.86235 D51 -0.48727 0.00841 0.00000 0.02304 0.02243 -0.46484 D52 -2.11608 -0.00231 0.00000 0.01274 0.01205 -2.10403 D53 1.06272 0.01260 0.00000 0.04554 0.04499 1.10771 D54 0.48727 -0.00841 0.00000 -0.02304 -0.02243 0.46484 D55 2.11608 0.00231 0.00000 -0.01274 -0.01205 2.10403 D56 -1.06272 -0.01260 0.00000 -0.04554 -0.04499 -1.10771 Item Value Threshold Converged? Maximum Force 0.054517 0.000450 NO RMS Force 0.011881 0.000300 NO Maximum Displacement 0.254843 0.001800 NO RMS Displacement 0.040732 0.001200 NO Predicted change in Energy=-2.814664D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.350668 0.127648 0.000000 2 1 0 2.025039 0.959440 0.000000 3 6 0 0.792353 -0.383853 -1.204807 4 1 0 0.878335 0.076254 -2.164726 5 1 0 0.413985 -1.386583 -1.196621 6 6 0 0.792353 -0.383853 1.204807 7 1 0 0.413985 -1.386583 1.196621 8 1 0 0.878335 0.076254 2.164726 9 6 0 -1.335008 -0.129592 0.000000 10 1 0 -1.627722 -1.162125 0.000000 11 6 0 -0.873785 0.422748 -1.187920 12 1 0 -0.946431 -0.039922 -2.145613 13 1 0 -0.470945 1.413671 -1.140590 14 6 0 -0.873785 0.422748 1.187920 15 1 0 -0.470945 1.413671 1.140590 16 1 0 -0.946431 -0.039922 2.145613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070819 0.000000 3 C 1.422993 2.185295 0.000000 4 H 2.216253 2.604033 1.067958 0.000000 5 H 2.145268 3.087268 1.071773 1.814591 0.000000 6 C 1.422993 2.185295 2.409615 3.401889 2.629732 7 H 2.145268 3.087268 2.629732 3.695154 2.393241 8 H 2.216253 2.604033 3.401889 4.329452 3.695154 9 C 2.697967 3.532124 2.458022 3.102789 2.463920 10 H 3.245662 4.224180 2.813189 3.535526 2.377151 11 C 2.538982 3.178422 1.851190 2.035714 2.220834 12 H 3.147761 3.798949 2.006682 1.828560 2.136542 13 H 2.504611 2.781584 2.197985 2.158262 2.937289 14 C 2.538982 3.178422 3.025189 3.798713 3.258537 15 H 2.504611 2.781584 3.213706 3.812395 3.753276 16 H 3.147761 3.798949 3.790379 4.682124 3.851591 6 7 8 9 10 6 C 0.000000 7 H 1.071773 0.000000 8 H 1.067958 1.814592 0.000000 9 C 2.458022 2.463920 3.102789 0.000000 10 H 2.813189 2.377151 3.535526 1.073223 0.000000 11 C 3.025189 3.258537 3.798713 1.388870 2.119292 12 H 3.790379 3.851591 4.682124 2.182358 2.515383 13 H 3.213706 3.753276 3.812395 2.104569 3.045292 14 C 1.851190 2.220834 2.035714 1.388870 2.119292 15 H 2.197985 2.937289 2.158262 2.104569 3.045292 16 H 2.006682 2.136542 1.828560 2.182358 2.515383 11 12 13 14 15 11 C 0.000000 12 H 1.066075 0.000000 13 H 1.070723 1.830051 0.000000 14 C 2.375841 3.366272 2.562454 0.000000 15 H 2.562454 3.624659 2.281181 1.070723 0.000000 16 H 3.366272 4.291226 3.624659 1.066075 1.830051 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 0.000000 1.341302 -0.288006 2 1 0 0.000000 1.907288 -1.197025 3 6 0 1.204807 0.850747 0.288799 4 1 0 2.164726 0.878992 -0.178420 5 1 0 1.196621 0.599681 1.330719 6 6 0 -1.204807 0.850747 0.288799 7 1 0 -1.196621 0.599681 1.330719 8 1 0 -2.164726 0.878992 -0.178420 9 6 0 0.000000 -1.291723 0.300384 10 1 0 0.000000 -1.454099 1.361252 11 6 0 1.187920 -0.902575 -0.304901 12 1 0 2.145613 -0.917270 0.163207 13 1 0 1.140590 -0.625764 -1.338140 14 6 0 -1.187920 -0.902575 -0.304901 15 1 0 -1.140590 -0.625764 -1.338140 16 1 0 -2.145613 -0.917270 0.163207 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7670150 4.6017922 2.7757335 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 239.9418290333 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002929 0.000000 0.000000 Ang= 0.34 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=4724957. 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) = -231.539429319 A.U. after 12 cycles NFock= 12 Conv=0.58D-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 0.021684611 -0.042932085 -0.000000001 2 1 -0.008089230 0.007520833 0.000000002 3 6 0.018715687 0.014606439 0.035427888 4 1 0.039213938 -0.009950956 -0.004392360 5 1 0.010971695 -0.005017834 -0.005897731 6 6 0.018715687 0.014606441 -0.035427888 7 1 0.010971696 -0.005017833 0.005897730 8 1 0.039213938 -0.009950957 0.004392360 9 6 -0.037221596 0.016241724 0.000000010 10 1 -0.008012231 0.000791799 0.000000000 11 6 0.001825635 -0.010079732 0.019657217 12 1 -0.037158646 0.010781087 -0.005147695 13 1 -0.017749084 0.008849861 -0.009233709 14 6 0.001825630 -0.010079733 -0.019657227 15 1 -0.017749084 0.008849859 0.009233710 16 1 -0.037158646 0.010781087 0.005147694 ------------------------------------------------------------------- Cartesian Forces: Max 0.042932085 RMS 0.018510491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040489540 RMS 0.009346487 Search for a saddle point. Step number 6 out of a maximum of 100 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 --- -0.04401 -0.00488 0.00776 0.01127 0.01492 Eigenvalues --- 0.02593 0.02666 0.02719 0.03941 0.04147 Eigenvalues --- 0.04379 0.04722 0.04987 0.04996 0.05091 Eigenvalues --- 0.05322 0.05593 0.05995 0.06461 0.09205 Eigenvalues --- 0.09341 0.09661 0.10127 0.10953 0.12583 Eigenvalues --- 0.13669 0.16565 0.18048 0.19505 0.21099 Eigenvalues --- 0.22355 0.31830 0.32121 0.33375 0.35227 Eigenvalues --- 0.36257 0.39981 0.40028 0.40189 0.40326 Eigenvalues --- 0.41550 0.41569 Eigenvectors required to have negative eigenvalues: R10 R6 R3 R2 R14 1 0.31340 -0.31340 -0.29123 0.29123 -0.29118 R13 D43 D50 D4 D11 1 0.29118 0.17706 0.17706 0.17448 0.17448 RFO step: Lambda0=6.140921105D-16 Lambda=-5.84445674D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.391 Iteration 1 RMS(Cart)= 0.03784405 RMS(Int)= 0.00115274 Iteration 2 RMS(Cart)= 0.00104894 RMS(Int)= 0.00048734 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00048734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02355 0.00075 0.00000 0.00211 0.00211 2.02566 R2 2.68907 -0.02282 0.00000 -0.07261 -0.07252 2.61654 R3 2.68907 -0.02282 0.00000 -0.07261 -0.07252 2.61654 R4 2.01815 0.00270 0.00000 -0.00125 -0.00169 2.01646 R5 2.02536 0.00078 0.00000 0.00009 0.00009 2.02545 R6 3.49824 0.04049 0.00000 0.06117 0.06150 3.55974 R7 3.45548 0.03622 0.00000 0.17170 0.17181 3.62729 R8 2.02536 0.00078 0.00000 0.00009 0.00009 2.02545 R9 2.01815 0.00270 0.00000 -0.00125 -0.00169 2.01646 R10 3.49824 0.04049 0.00000 0.06117 0.06150 3.55974 R11 3.45548 0.03622 0.00000 0.17170 0.17181 3.62729 R12 2.02810 0.00142 0.00000 0.00046 0.00046 2.02855 R13 2.62458 -0.00257 0.00000 0.02326 0.02318 2.64776 R14 2.62458 -0.00257 0.00000 0.02326 0.02318 2.64776 R15 2.01459 0.00211 0.00000 0.00063 0.00028 2.01487 R16 2.02337 0.00110 0.00000 0.00144 0.00144 2.02482 R17 2.02337 0.00110 0.00000 0.00144 0.00144 2.02482 R18 2.01459 0.00211 0.00000 0.00063 0.00028 2.01487 A1 2.12505 -0.00070 0.00000 -0.00945 -0.01170 2.11335 A2 2.12505 -0.00070 0.00000 -0.00945 -0.01170 2.11335 A3 2.01940 -0.00003 0.00000 0.03591 0.03508 2.05447 A4 2.18287 -0.00081 0.00000 -0.00781 -0.00798 2.17489 A5 2.05821 0.00163 0.00000 0.01238 0.01226 2.07047 A6 1.76072 0.00590 0.00000 0.00024 0.00049 1.76121 A7 2.02457 -0.00243 0.00000 -0.01225 -0.01284 2.01173 A8 1.46353 -0.00021 0.00000 0.02965 0.02958 1.49311 A9 1.66076 0.00175 0.00000 0.00605 0.00631 1.66707 A10 1.45342 0.00381 0.00000 -0.01882 -0.01902 1.43439 A11 2.05821 0.00163 0.00000 0.01238 0.01226 2.07047 A12 2.18287 -0.00081 0.00000 -0.00781 -0.00798 2.17489 A13 1.76072 0.00590 0.00000 0.00024 0.00049 1.76121 A14 2.02457 -0.00243 0.00000 -0.01225 -0.01284 2.01173 A15 1.66076 0.00175 0.00000 0.00605 0.00631 1.66707 A16 1.46353 -0.00021 0.00000 0.02965 0.02958 1.49311 A17 1.45342 0.00381 0.00000 -0.01882 -0.01902 1.43439 A18 2.06370 0.00418 0.00000 0.02495 0.02391 2.08761 A19 2.06370 0.00418 0.00000 0.02495 0.02391 2.08761 A20 2.05231 -0.01259 0.00000 -0.01853 -0.01859 2.03372 A21 1.70460 0.00461 0.00000 0.00665 0.00649 1.71109 A22 1.43441 0.00194 0.00000 0.03182 0.03182 1.46623 A23 1.63587 0.00260 0.00000 0.00827 0.00869 1.64456 A24 2.18112 0.00014 0.00000 0.00160 0.00122 2.18234 A25 2.04337 0.00312 0.00000 0.01247 0.01224 2.05562 A26 2.05669 -0.00392 0.00000 -0.01745 -0.01826 2.03843 A27 1.48450 0.00193 0.00000 -0.02274 -0.02292 1.46158 A28 1.70460 0.00461 0.00000 0.00665 0.00649 1.71109 A29 1.63587 0.00260 0.00000 0.00827 0.00869 1.64456 A30 1.43441 0.00194 0.00000 0.03182 0.03182 1.46623 A31 2.04337 0.00312 0.00000 0.01247 0.01224 2.05562 A32 2.18112 0.00014 0.00000 0.00160 0.00122 2.18234 A33 2.05669 -0.00392 0.00000 -0.01745 -0.01826 2.03843 A34 1.48450 0.00193 0.00000 -0.02274 -0.02292 1.46158 D1 -0.15335 0.00763 0.00000 -0.05981 -0.05971 -0.21306 D2 2.77956 -0.00207 0.00000 -0.10619 -0.10653 2.67303 D3 -1.72590 0.00391 0.00000 -0.09515 -0.09497 -1.82087 D4 2.81409 -0.00139 0.00000 0.04674 0.04708 2.86117 D5 -0.53618 -0.01110 0.00000 0.00035 0.00026 -0.53592 D6 1.24154 -0.00512 0.00000 0.01140 0.01183 1.25337 D7 -2.77956 0.00207 0.00000 0.10619 0.10653 -2.67303 D8 0.15335 -0.00763 0.00000 0.05981 0.05971 0.21306 D9 1.72590 -0.00391 0.00000 0.09515 0.09497 1.82087 D10 0.53618 0.01110 0.00000 -0.00035 -0.00026 0.53592 D11 -2.81409 0.00139 0.00000 -0.04674 -0.04708 -2.86117 D12 -1.24154 0.00512 0.00000 -0.01140 -0.01183 -1.25337 D13 -2.19160 -0.00102 0.00000 -0.00332 -0.00377 -2.19537 D14 1.15508 0.00809 0.00000 0.03964 0.03896 1.19404 D15 -0.46376 0.00603 0.00000 0.01753 0.01706 -0.44670 D16 -1.05962 -0.00386 0.00000 0.00942 0.00928 -1.05035 D17 3.05203 -0.00379 0.00000 0.00609 0.00571 3.05774 D18 0.99937 0.00048 0.00000 0.02464 0.02446 1.02383 D19 3.04897 -0.00301 0.00000 0.01265 0.01237 3.06134 D20 0.87744 -0.00295 0.00000 0.00932 0.00880 0.88624 D21 -1.17522 0.00132 0.00000 0.02787 0.02755 -1.14766 D22 1.03039 -0.00043 0.00000 0.02400 0.02390 1.05429 D23 -1.14115 -0.00036 0.00000 0.02067 0.02033 -1.12081 D24 3.08938 0.00391 0.00000 0.03923 0.03909 3.12847 D25 0.88697 -0.00212 0.00000 -0.01560 -0.01520 0.87177 D26 2.19160 0.00102 0.00000 0.00332 0.00377 2.19537 D27 -1.15508 -0.00809 0.00000 -0.03964 -0.03896 -1.19404 D28 0.46376 -0.00603 0.00000 -0.01753 -0.01706 0.44670 D29 1.05962 0.00386 0.00000 -0.00942 -0.00928 1.05035 D30 -0.99937 -0.00048 0.00000 -0.02464 -0.02446 -1.02383 D31 -3.05203 0.00379 0.00000 -0.00609 -0.00571 -3.05774 D32 -1.03039 0.00043 0.00000 -0.02400 -0.02390 -1.05429 D33 -3.08938 -0.00391 0.00000 -0.03923 -0.03909 -3.12847 D34 1.14115 0.00036 0.00000 -0.02067 -0.02033 1.12081 D35 -3.04897 0.00301 0.00000 -0.01265 -0.01237 -3.06134 D36 1.17522 -0.00132 0.00000 -0.02787 -0.02755 1.14766 D37 -0.87744 0.00295 0.00000 -0.00932 -0.00880 -0.88624 D38 -0.88697 0.00212 0.00000 0.01560 0.01520 -0.87177 D39 -1.29608 -0.00195 0.00000 -0.10645 -0.10631 -1.40239 D40 0.20139 0.00362 0.00000 -0.06280 -0.06270 0.13868 D41 -3.00987 -0.00805 0.00000 -0.12208 -0.12250 -3.13237 D42 1.36489 -0.00997 0.00000 -0.03175 -0.03131 1.33357 D43 2.86235 -0.00440 0.00000 0.01190 0.01229 2.87465 D44 -0.34890 -0.01607 0.00000 -0.04738 -0.04750 -0.39641 D45 1.29608 0.00195 0.00000 0.10645 0.10631 1.40239 D46 3.00987 0.00805 0.00000 0.12208 0.12250 3.13237 D47 -0.20139 -0.00362 0.00000 0.06280 0.06270 -0.13868 D48 -1.36489 0.00997 0.00000 0.03175 0.03131 -1.33357 D49 0.34890 0.01607 0.00000 0.04738 0.04750 0.39641 D50 -2.86235 0.00440 0.00000 -0.01190 -0.01229 -2.87465 D51 -0.46484 0.00591 0.00000 0.01876 0.01819 -0.44664 D52 -2.10403 -0.00106 0.00000 -0.01124 -0.01170 -2.11573 D53 1.10771 0.01043 0.00000 0.04736 0.04646 1.15417 D54 0.46484 -0.00591 0.00000 -0.01876 -0.01819 0.44664 D55 2.10403 0.00106 0.00000 0.01124 0.01170 2.11573 D56 -1.10771 -0.01043 0.00000 -0.04736 -0.04646 -1.15417 Item Value Threshold Converged? Maximum Force 0.040490 0.000450 NO RMS Force 0.009346 0.000300 NO Maximum Displacement 0.223633 0.001800 NO RMS Displacement 0.037910 0.001200 NO Predicted change in Energy=-2.436824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.335070 0.122335 0.000000 2 1 0 2.061916 0.910205 0.000000 3 6 0 0.819971 -0.375137 -1.185054 4 1 0 0.945178 0.083686 -2.140269 5 1 0 0.464668 -1.386134 -1.206244 6 6 0 0.819971 -0.375137 1.185054 7 1 0 0.464668 -1.386134 1.206244 8 1 0 0.945178 0.083686 2.140269 9 6 0 -1.368862 -0.141796 0.000000 10 1 0 -1.746063 -1.146806 0.000000 11 6 0 -0.888860 0.417525 -1.191611 12 1 0 -0.970783 -0.031538 -2.155181 13 1 0 -0.511205 1.419629 -1.156286 14 6 0 -0.888860 0.417525 1.191611 15 1 0 -0.511205 1.419629 1.156286 16 1 0 -0.970783 -0.031538 2.155181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071934 0.000000 3 C 1.384615 2.144501 0.000000 4 H 2.175836 2.551664 1.067066 0.000000 5 H 2.118514 3.046210 1.071823 1.806561 0.000000 6 C 1.384615 2.144501 2.370109 3.359163 2.620432 7 H 2.118514 3.046210 2.620432 3.686518 2.412488 8 H 2.175836 2.551664 3.359163 4.280539 3.686518 9 C 2.716802 3.588446 2.499958 3.160123 2.522942 10 H 3.332282 4.328048 2.929908 3.652074 2.529750 11 C 2.540263 3.220209 1.883735 2.091673 2.255091 12 H 3.159974 3.837830 2.065431 1.919480 2.189961 13 H 2.535488 2.866612 2.234735 2.207718 2.971048 14 C 2.540263 3.220209 3.032648 3.817928 3.291646 15 H 2.535488 2.866612 3.236524 3.843576 3.795547 16 H 3.159974 3.837830 3.805526 4.704793 3.898029 6 7 8 9 10 6 C 0.000000 7 H 1.071823 0.000000 8 H 1.067066 1.806561 0.000000 9 C 2.499958 2.522942 3.160123 0.000000 10 H 2.929908 2.529750 3.652074 1.073465 0.000000 11 C 3.032648 3.291646 3.817928 1.401135 2.145196 12 H 3.805526 3.898029 4.704793 2.194408 2.547487 13 H 3.236524 3.795547 3.843576 2.123822 3.073834 14 C 1.883735 2.255091 2.091673 1.401135 2.145196 15 H 2.234735 2.971048 2.207718 2.123822 3.073834 16 H 2.065431 2.189961 1.919480 2.194409 2.547487 11 12 13 14 15 11 C 0.000000 12 H 1.066224 0.000000 13 H 1.071486 1.820683 0.000000 14 C 2.383222 3.377778 2.580592 0.000000 15 H 2.580592 3.644572 2.312572 1.071486 0.000000 16 H 3.377778 4.310362 3.644572 1.066224 1.820683 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 0.000000 1.329755 -0.278542 2 1 0 0.000000 1.955697 -1.148737 3 6 0 1.185054 0.878782 0.277721 4 1 0 2.140269 0.947427 -0.192898 5 1 0 1.206244 0.648699 1.324343 6 6 0 -1.185054 0.878782 0.277721 7 1 0 -1.206244 0.648699 1.324343 8 1 0 -2.140269 0.947427 -0.192898 9 6 0 0.000000 -1.322193 0.311528 10 1 0 0.000000 -1.574740 1.354862 11 6 0 1.191611 -0.913559 -0.301871 12 1 0 2.155181 -0.940422 0.153811 13 1 0 1.156286 -0.660210 -1.342376 14 6 0 -1.191611 -0.913559 -0.301871 15 1 0 -1.156286 -0.660210 -1.342376 16 1 0 -2.155181 -0.940422 0.153811 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6544842 4.6349636 2.7396307 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 239.2010576332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.24D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001057 0.000000 0.000000 Ang= 0.12 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=4724872. 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) = -231.559784620 A.U. after 12 cycles NFock= 12 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 0.047878600 -0.021331453 -0.000000003 2 1 -0.010989941 0.011891314 0.000000002 3 6 0.001499983 0.003117633 0.006501390 4 1 0.033495776 -0.007489013 -0.004329385 5 1 0.006493193 -0.003678159 -0.004507444 6 6 0.001499980 0.003117632 -0.006501387 7 1 0.006493195 -0.003678157 0.004507443 8 1 0.033495776 -0.007489013 0.004329385 9 6 -0.025136293 0.027836494 0.000000006 10 1 -0.002274721 0.000710777 0.000000000 11 6 0.000522528 -0.015268153 0.024079062 12 1 -0.032384051 0.007730503 -0.004735728 13 1 -0.014366251 0.006033623 -0.006325520 14 6 0.000522529 -0.015268153 -0.024079070 15 1 -0.014366251 0.006033621 0.006325522 16 1 -0.032384052 0.007730503 0.004735727 ------------------------------------------------------------------- Cartesian Forces: Max 0.047878600 RMS 0.015498563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031273943 RMS 0.007197932 Search for a saddle point. Step number 7 out of a maximum of 100 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 --- -0.04397 0.00536 0.00728 0.00952 0.01487 Eigenvalues --- 0.02586 0.02594 0.02717 0.04020 0.04136 Eigenvalues --- 0.04336 0.04690 0.04986 0.05021 0.05086 Eigenvalues --- 0.05328 0.05578 0.05990 0.06458 0.09163 Eigenvalues --- 0.09325 0.09508 0.10265 0.10906 0.12676 Eigenvalues --- 0.13621 0.16559 0.18004 0.19496 0.21871 Eigenvalues --- 0.25803 0.31765 0.32339 0.33995 0.35190 Eigenvalues --- 0.36532 0.39986 0.40027 0.40212 0.40326 Eigenvalues --- 0.41564 0.41588 Eigenvectors required to have negative eigenvalues: R6 R10 R3 R2 R14 1 -0.31262 0.31262 -0.29165 0.29165 -0.29164 R13 D43 D50 D4 D11 1 0.29164 0.17700 0.17700 0.17323 0.17323 RFO step: Lambda0=3.469446952D-18 Lambda=-4.54103159D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.519 Iteration 1 RMS(Cart)= 0.02822250 RMS(Int)= 0.00074615 Iteration 2 RMS(Cart)= 0.00054433 RMS(Int)= 0.00050226 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00050226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02566 0.00129 0.00000 0.00127 0.00127 2.02694 R2 2.61654 0.00595 0.00000 0.01986 0.01994 2.63649 R3 2.61654 0.00595 0.00000 0.01986 0.01994 2.63649 R4 2.01646 0.00203 0.00000 -0.00179 -0.00221 2.01425 R5 2.02545 0.00141 0.00000 0.00297 0.00297 2.02842 R6 3.55974 0.03127 0.00000 0.05191 0.05215 3.61189 R7 3.62729 0.02961 0.00000 0.18605 0.18622 3.81351 R8 2.02545 0.00141 0.00000 0.00297 0.00297 2.02842 R9 2.01646 0.00203 0.00000 -0.00179 -0.00221 2.01425 R10 3.55974 0.03127 0.00000 0.05191 0.05215 3.61189 R11 3.62729 0.02961 0.00000 0.18605 0.18622 3.81351 R12 2.02855 0.00013 0.00000 0.00051 0.00051 2.02907 R13 2.64776 -0.01087 0.00000 -0.03074 -0.03083 2.61693 R14 2.64776 -0.01087 0.00000 -0.03074 -0.03083 2.61693 R15 2.01487 0.00305 0.00000 -0.00191 -0.00224 2.01263 R16 2.02482 0.00037 0.00000 0.00127 0.00127 2.02609 R17 2.02482 0.00037 0.00000 0.00127 0.00127 2.02609 R18 2.01487 0.00305 0.00000 -0.00191 -0.00224 2.01263 A1 2.11335 0.00371 0.00000 0.00275 0.00239 2.11574 A2 2.11335 0.00371 0.00000 0.00275 0.00239 2.11574 A3 2.05447 -0.00804 0.00000 -0.00785 -0.00781 2.04667 A4 2.17489 -0.00039 0.00000 -0.00577 -0.00601 2.16889 A5 2.07047 0.00157 0.00000 0.00259 0.00231 2.07277 A6 1.76121 0.00186 0.00000 0.00286 0.00281 1.76403 A7 2.01173 -0.00241 0.00000 -0.00831 -0.00909 2.00264 A8 1.49311 0.00193 0.00000 0.03816 0.03817 1.53128 A9 1.66707 0.00089 0.00000 0.00510 0.00543 1.67251 A10 1.43439 0.00104 0.00000 -0.02390 -0.02427 1.41012 A11 2.07047 0.00157 0.00000 0.00259 0.00231 2.07277 A12 2.17489 -0.00039 0.00000 -0.00577 -0.00601 2.16889 A13 1.76121 0.00186 0.00000 0.00286 0.00281 1.76403 A14 2.01173 -0.00241 0.00000 -0.00831 -0.00909 2.00264 A15 1.66707 0.00089 0.00000 0.00510 0.00543 1.67251 A16 1.49311 0.00193 0.00000 0.03816 0.03817 1.53128 A17 1.43439 0.00104 0.00000 -0.02390 -0.02427 1.41012 A18 2.08761 -0.00058 0.00000 -0.00593 -0.00592 2.08169 A19 2.08761 -0.00058 0.00000 -0.00593 -0.00592 2.08169 A20 2.03372 -0.00100 0.00000 0.00956 0.00954 2.04326 A21 1.71109 0.00675 0.00000 0.02742 0.02685 1.73794 A22 1.46623 0.00003 0.00000 0.03886 0.03889 1.50512 A23 1.64456 0.00237 0.00000 0.02210 0.02262 1.66718 A24 2.18234 0.00028 0.00000 0.00302 0.00151 2.18385 A25 2.05562 0.00119 0.00000 0.00303 0.00166 2.05728 A26 2.03843 -0.00267 0.00000 -0.01738 -0.01917 2.01926 A27 1.46158 0.00246 0.00000 -0.02536 -0.02575 1.43584 A28 1.71109 0.00675 0.00000 0.02742 0.02685 1.73794 A29 1.64456 0.00237 0.00000 0.02210 0.02262 1.66718 A30 1.46623 0.00003 0.00000 0.03886 0.03889 1.50512 A31 2.05562 0.00119 0.00000 0.00303 0.00166 2.05728 A32 2.18234 0.00028 0.00000 0.00302 0.00151 2.18385 A33 2.03843 -0.00267 0.00000 -0.01738 -0.01917 2.01926 A34 1.46158 0.00246 0.00000 -0.02536 -0.02575 1.43584 D1 -0.21306 0.00799 0.00000 0.06660 0.06659 -0.14647 D2 2.67303 0.00173 0.00000 0.01017 0.01001 2.68304 D3 -1.82087 0.00440 0.00000 0.01875 0.01889 -1.80197 D4 2.86117 -0.00241 0.00000 0.02735 0.02747 2.88864 D5 -0.53592 -0.00868 0.00000 -0.02908 -0.02911 -0.56503 D6 1.25337 -0.00600 0.00000 -0.02050 -0.02023 1.23314 D7 -2.67303 -0.00173 0.00000 -0.01017 -0.01001 -2.68304 D8 0.21306 -0.00799 0.00000 -0.06660 -0.06659 0.14647 D9 1.82087 -0.00440 0.00000 -0.01875 -0.01889 1.80197 D10 0.53592 0.00868 0.00000 0.02908 0.02911 0.56503 D11 -2.86117 0.00241 0.00000 -0.02735 -0.02747 -2.88864 D12 -1.25337 0.00600 0.00000 0.02050 0.02023 -1.23314 D13 -2.19537 0.00062 0.00000 -0.00879 -0.00912 -2.20449 D14 1.19404 0.00618 0.00000 0.04452 0.04395 1.23799 D15 -0.44670 0.00418 0.00000 0.02066 0.02009 -0.42661 D16 -1.05035 -0.00228 0.00000 0.00933 0.00959 -1.04075 D17 3.05774 -0.00236 0.00000 0.00325 0.00293 3.06067 D18 1.02383 0.00051 0.00000 0.02133 0.02134 1.04518 D19 3.06134 -0.00229 0.00000 0.00822 0.00810 3.06944 D20 0.88624 -0.00238 0.00000 0.00214 0.00144 0.88767 D21 -1.14766 0.00050 0.00000 0.02023 0.01985 -1.12782 D22 1.05429 0.00004 0.00000 0.01411 0.01420 1.06849 D23 -1.12081 -0.00005 0.00000 0.00803 0.00754 -1.11328 D24 3.12847 0.00282 0.00000 0.02611 0.02595 -3.12877 D25 0.87177 -0.00188 0.00000 -0.02599 -0.02550 0.84627 D26 2.19537 -0.00062 0.00000 0.00879 0.00912 2.20449 D27 -1.19404 -0.00618 0.00000 -0.04452 -0.04395 -1.23799 D28 0.44670 -0.00418 0.00000 -0.02066 -0.02009 0.42661 D29 1.05035 0.00228 0.00000 -0.00933 -0.00959 1.04075 D30 -1.02383 -0.00051 0.00000 -0.02133 -0.02134 -1.04518 D31 -3.05774 0.00236 0.00000 -0.00325 -0.00293 -3.06067 D32 -1.05429 -0.00004 0.00000 -0.01411 -0.01420 -1.06849 D33 -3.12847 -0.00282 0.00000 -0.02611 -0.02595 3.12877 D34 1.12081 0.00005 0.00000 -0.00803 -0.00754 1.11328 D35 -3.06134 0.00229 0.00000 -0.00822 -0.00810 -3.06944 D36 1.14766 -0.00050 0.00000 -0.02023 -0.01985 1.12782 D37 -0.88624 0.00238 0.00000 -0.00214 -0.00144 -0.88767 D38 -0.87177 0.00188 0.00000 0.02599 0.02550 -0.84627 D39 -1.40239 -0.00009 0.00000 -0.02440 -0.02423 -1.42662 D40 0.13868 0.00468 0.00000 0.04277 0.04282 0.18150 D41 -3.13237 -0.00684 0.00000 -0.06582 -0.06604 3.08478 D42 1.33357 -0.00581 0.00000 -0.03170 -0.03147 1.30210 D43 2.87465 -0.00103 0.00000 0.03548 0.03557 2.91022 D44 -0.39641 -0.01256 0.00000 -0.07312 -0.07328 -0.46969 D45 1.40239 0.00009 0.00000 0.02440 0.02423 1.42662 D46 3.13237 0.00684 0.00000 0.06582 0.06604 -3.08478 D47 -0.13868 -0.00468 0.00000 -0.04277 -0.04282 -0.18150 D48 -1.33357 0.00581 0.00000 0.03170 0.03147 -1.30210 D49 0.39641 0.01256 0.00000 0.07312 0.07328 0.46969 D50 -2.87465 0.00103 0.00000 -0.03548 -0.03557 -2.91022 D51 -0.44664 0.00441 0.00000 0.02140 0.02078 -0.42586 D52 -2.11573 -0.00384 0.00000 -0.03897 -0.03917 -2.15490 D53 1.15417 0.00733 0.00000 0.06731 0.06622 1.22039 D54 0.44664 -0.00441 0.00000 -0.02140 -0.02078 0.42586 D55 2.11573 0.00384 0.00000 0.03897 0.03917 2.15490 D56 -1.15417 -0.00733 0.00000 -0.06731 -0.06622 -1.22039 Item Value Threshold Converged? Maximum Force 0.031274 0.000450 NO RMS Force 0.007198 0.000300 NO Maximum Displacement 0.099150 0.001800 NO RMS Displacement 0.028247 0.001200 NO Predicted change in Energy=-2.097484D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.370045 0.116944 0.000000 2 1 0 2.080242 0.920754 0.000000 3 6 0 0.841730 -0.381329 -1.191261 4 1 0 0.992962 0.064329 -2.147637 5 1 0 0.498193 -1.397896 -1.218582 6 6 0 0.841730 -0.381329 1.191261 7 1 0 0.498193 -1.397896 1.218582 8 1 0 0.992962 0.064329 2.147637 9 6 0 -1.386478 -0.121326 0.000000 10 1 0 -1.789972 -1.116364 0.000000 11 6 0 -0.897568 0.411091 -1.181198 12 1 0 -1.023251 -0.021109 -2.146453 13 1 0 -0.548985 1.424910 -1.167609 14 6 0 -0.897568 0.411091 1.181198 15 1 0 -0.548985 1.424910 1.167609 16 1 0 -1.023251 -0.021109 2.146453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072609 0.000000 3 C 1.395169 2.156023 0.000000 4 H 2.181125 2.554993 1.065897 0.000000 5 H 2.130683 3.060058 1.073393 1.801677 0.000000 6 C 1.395169 2.156023 2.382523 3.371903 2.637948 7 H 2.130683 3.060058 2.637948 3.703286 2.437164 8 H 2.181125 2.554993 3.371903 4.295275 3.703286 9 C 2.766802 3.619955 2.540003 3.210693 2.581967 10 H 3.392162 4.373604 2.980812 3.708248 2.607662 11 C 2.573679 3.243815 1.911331 2.151361 2.285164 12 H 3.217792 3.889220 2.126100 2.018022 2.251949 13 H 2.599378 2.920671 2.279725 2.277990 3.011214 14 C 2.573679 3.243815 3.046580 3.843890 3.313536 15 H 2.599378 2.920671 3.280374 3.901236 3.841708 16 H 3.217792 3.889220 3.840345 4.744642 3.941293 6 7 8 9 10 6 C 0.000000 7 H 1.073393 0.000000 8 H 1.065897 1.801677 0.000000 9 C 2.540003 2.581967 3.210693 0.000000 10 H 2.980812 2.607662 3.708248 1.073736 0.000000 11 C 3.046580 3.313536 3.843890 1.384821 2.127142 12 H 3.840345 3.941293 4.744642 2.179274 2.528775 13 H 3.280374 3.841708 3.901236 2.110817 3.059646 14 C 1.911331 2.285164 2.151361 1.384821 2.127142 15 H 2.279725 3.011214 2.277990 2.110817 3.059646 16 H 2.126100 2.251949 2.018022 2.179274 2.528775 11 12 13 14 15 11 C 0.000000 12 H 1.065040 0.000000 13 H 1.072159 1.809430 0.000000 14 C 2.362396 3.357954 2.581905 0.000000 15 H 2.581905 3.646766 2.335218 1.072159 0.000000 16 H 3.357954 4.292905 3.646766 1.065040 1.809430 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 0.000000 1.358552 -0.286390 2 1 0 0.000000 1.960540 -1.174140 3 6 0 1.191261 0.898033 0.275139 4 1 0 2.147637 0.991247 -0.186156 5 1 0 1.218582 0.686825 1.327193 6 6 0 -1.191261 0.898033 0.275139 7 1 0 -1.218582 0.686825 1.327193 8 1 0 -2.147637 0.991247 -0.186156 9 6 0 0.000000 -1.345143 0.301171 10 1 0 0.000000 -1.618561 1.339512 11 6 0 1.181198 -0.928058 -0.289202 12 1 0 2.146453 -0.997645 0.155489 13 1 0 1.167609 -0.711496 -1.339174 14 6 0 -1.181198 -0.928058 -0.289202 15 1 0 -1.167609 -0.711496 -1.339174 16 1 0 -2.146453 -0.997645 0.155489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6698329 4.4828422 2.6845970 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 237.7470641624 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002464 0.000000 0.000000 Ang= 0.28 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=4724748. 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) = -231.579753355 A.U. after 12 cycles NFock= 12 Conv=0.23D-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 0.030058434 -0.025908660 -0.000000003 2 1 -0.010904620 0.010155006 0.000000001 3 6 0.001031824 0.006216033 0.013255326 4 1 0.027921097 -0.004698301 -0.004561704 5 1 0.004534724 -0.001739858 -0.002467482 6 6 0.001031825 0.006216031 -0.013255324 7 1 0.004534725 -0.001739857 0.002467482 8 1 0.027921096 -0.004698301 0.004561704 9 6 -0.023664434 0.008929223 -0.000000005 10 1 -0.002060779 -0.000030303 -0.000000001 11 6 0.006266554 -0.004902413 0.007748052 12 1 -0.026933761 0.004452621 -0.004605116 13 1 -0.009534740 0.004099284 -0.004770417 14 6 0.006266555 -0.004902406 -0.007748048 15 1 -0.009534739 0.004099281 0.004770418 16 1 -0.026933761 0.004452621 0.004605116 ------------------------------------------------------------------- Cartesian Forces: Max 0.030058434 RMS 0.011740633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023113789 RMS 0.005021556 Search for a saddle point. Step number 8 out of a maximum of 100 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 --- -0.04388 0.00223 0.00793 0.01291 0.02131 Eigenvalues --- 0.02511 0.02572 0.02714 0.04008 0.04110 Eigenvalues --- 0.04216 0.04644 0.04962 0.05070 0.05090 Eigenvalues --- 0.05321 0.05544 0.05981 0.06434 0.09125 Eigenvalues --- 0.09329 0.09373 0.10268 0.10946 0.12640 Eigenvalues --- 0.13617 0.16482 0.17975 0.19502 0.21415 Eigenvalues --- 0.27439 0.31685 0.32611 0.34114 0.35113 Eigenvalues --- 0.36481 0.39993 0.40027 0.40209 0.40326 Eigenvalues --- 0.41571 0.41598 Eigenvectors required to have negative eigenvalues: R6 R10 R3 R2 R14 1 -0.31435 0.31435 -0.29266 0.29266 -0.29263 R13 D43 D50 D11 D4 1 0.29263 0.17595 0.17595 0.17273 0.17273 RFO step: Lambda0=7.494005416D-16 Lambda=-3.32081176D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.505 Iteration 1 RMS(Cart)= 0.02527966 RMS(Int)= 0.00063655 Iteration 2 RMS(Cart)= 0.00048058 RMS(Int)= 0.00039022 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00039022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02694 0.00039 0.00000 0.00064 0.00064 2.02758 R2 2.63649 -0.00307 0.00000 -0.01692 -0.01691 2.61958 R3 2.63649 -0.00307 0.00000 -0.01692 -0.01691 2.61958 R4 2.01425 0.00373 0.00000 0.00354 0.00329 2.01754 R5 2.02842 0.00026 0.00000 0.00094 0.00094 2.02935 R6 3.61189 0.02079 0.00000 0.04033 0.04028 3.65217 R7 3.81351 0.02311 0.00000 0.18930 0.18957 4.00308 R8 2.02842 0.00026 0.00000 0.00094 0.00094 2.02935 R9 2.01425 0.00373 0.00000 0.00354 0.00329 2.01754 R10 3.61189 0.02079 0.00000 0.04033 0.04028 3.65217 R11 3.81351 0.02311 0.00000 0.18930 0.18957 4.00308 R12 2.02907 0.00080 0.00000 0.00171 0.00171 2.03078 R13 2.61693 0.00279 0.00000 0.02564 0.02563 2.64256 R14 2.61693 0.00279 0.00000 0.02564 0.02563 2.64256 R15 2.01263 0.00315 0.00000 0.00315 0.00296 2.01560 R16 2.02609 0.00072 0.00000 0.00198 0.00198 2.02807 R17 2.02609 0.00072 0.00000 0.00198 0.00198 2.02807 R18 2.01263 0.00315 0.00000 0.00315 0.00296 2.01560 A1 2.11574 0.00045 0.00000 -0.00523 -0.00601 2.10972 A2 2.11574 0.00045 0.00000 -0.00523 -0.00601 2.10972 A3 2.04667 -0.00159 0.00000 0.00425 0.00392 2.05058 A4 2.16889 -0.00037 0.00000 -0.00612 -0.00705 2.16183 A5 2.07277 0.00033 0.00000 -0.00486 -0.00548 2.06729 A6 1.76403 0.00302 0.00000 0.01667 0.01657 1.78060 A7 2.00264 -0.00139 0.00000 -0.00948 -0.01063 1.99201 A8 1.53128 0.00064 0.00000 0.03706 0.03708 1.56836 A9 1.67251 0.00087 0.00000 0.01444 0.01473 1.68724 A10 1.41012 0.00082 0.00000 -0.02690 -0.02721 1.38291 A11 2.07277 0.00033 0.00000 -0.00486 -0.00548 2.06729 A12 2.16889 -0.00037 0.00000 -0.00612 -0.00705 2.16183 A13 1.76403 0.00302 0.00000 0.01667 0.01657 1.78060 A14 2.00264 -0.00139 0.00000 -0.00948 -0.01063 1.99201 A15 1.67251 0.00087 0.00000 0.01444 0.01473 1.68724 A16 1.53128 0.00064 0.00000 0.03706 0.03708 1.56836 A17 1.41012 0.00082 0.00000 -0.02690 -0.02721 1.38291 A18 2.08169 0.00115 0.00000 -0.00221 -0.00249 2.07921 A19 2.08169 0.00115 0.00000 -0.00221 -0.00249 2.07921 A20 2.04326 -0.00402 0.00000 -0.00646 -0.00633 2.03693 A21 1.73794 0.00237 0.00000 0.00916 0.00907 1.74702 A22 1.50512 0.00196 0.00000 0.04356 0.04374 1.54886 A23 1.66718 0.00164 0.00000 0.01154 0.01180 1.67899 A24 2.18385 -0.00032 0.00000 -0.01086 -0.01169 2.17215 A25 2.05728 0.00099 0.00000 0.00259 0.00210 2.05938 A26 2.01926 -0.00209 0.00000 -0.00669 -0.00785 2.01141 A27 1.43584 -0.00021 0.00000 -0.03378 -0.03405 1.40179 A28 1.73794 0.00237 0.00000 0.00916 0.00907 1.74702 A29 1.66718 0.00164 0.00000 0.01154 0.01180 1.67899 A30 1.50512 0.00196 0.00000 0.04356 0.04374 1.54886 A31 2.05728 0.00099 0.00000 0.00259 0.00210 2.05938 A32 2.18385 -0.00032 0.00000 -0.01086 -0.01169 2.17215 A33 2.01926 -0.00209 0.00000 -0.00669 -0.00785 2.01141 A34 1.43584 -0.00021 0.00000 -0.03378 -0.03405 1.40179 D1 -0.14647 0.00719 0.00000 0.10651 0.10633 -0.04014 D2 2.68304 0.00139 0.00000 0.02488 0.02490 2.70794 D3 -1.80197 0.00437 0.00000 0.05057 0.05068 -1.75129 D4 2.88864 -0.00005 0.00000 0.04092 0.04073 2.92937 D5 -0.56503 -0.00584 0.00000 -0.04070 -0.04070 -0.60572 D6 1.23314 -0.00286 0.00000 -0.01501 -0.01492 1.21822 D7 -2.68304 -0.00139 0.00000 -0.02488 -0.02490 -2.70794 D8 0.14647 -0.00719 0.00000 -0.10651 -0.10633 0.04014 D9 1.80197 -0.00437 0.00000 -0.05057 -0.05068 1.75129 D10 0.56503 0.00584 0.00000 0.04070 0.04070 0.60572 D11 -2.88864 0.00005 0.00000 -0.04092 -0.04073 -2.92937 D12 -1.23314 0.00286 0.00000 0.01501 0.01492 -1.21822 D13 -2.20449 -0.00151 0.00000 -0.02931 -0.02930 -2.23378 D14 1.23799 0.00381 0.00000 0.04867 0.04820 1.28619 D15 -0.42661 0.00256 0.00000 0.01579 0.01545 -0.41116 D16 -1.04075 -0.00130 0.00000 0.00676 0.00692 -1.03383 D17 3.06067 -0.00138 0.00000 0.01047 0.01030 3.07096 D18 1.04518 0.00062 0.00000 0.01420 0.01412 1.05930 D19 3.06944 -0.00132 0.00000 0.00379 0.00359 3.07303 D20 0.88767 -0.00140 0.00000 0.00750 0.00696 0.89464 D21 -1.12782 0.00060 0.00000 0.01123 0.01079 -1.11703 D22 1.06849 0.00001 0.00000 0.00978 0.00978 1.07827 D23 -1.11328 -0.00007 0.00000 0.01349 0.01316 -1.10012 D24 -3.12877 0.00193 0.00000 0.01722 0.01699 -3.11178 D25 0.84627 -0.00158 0.00000 -0.02157 -0.02112 0.82515 D26 2.20449 0.00151 0.00000 0.02931 0.02930 2.23378 D27 -1.23799 -0.00381 0.00000 -0.04867 -0.04820 -1.28619 D28 0.42661 -0.00256 0.00000 -0.01579 -0.01545 0.41116 D29 1.04075 0.00130 0.00000 -0.00676 -0.00692 1.03383 D30 -1.04518 -0.00062 0.00000 -0.01420 -0.01412 -1.05930 D31 -3.06067 0.00138 0.00000 -0.01047 -0.01030 -3.07096 D32 -1.06849 -0.00001 0.00000 -0.00978 -0.00978 -1.07827 D33 3.12877 -0.00193 0.00000 -0.01722 -0.01699 3.11178 D34 1.11328 0.00007 0.00000 -0.01349 -0.01316 1.10012 D35 -3.06944 0.00132 0.00000 -0.00379 -0.00359 -3.07303 D36 1.12782 -0.00060 0.00000 -0.01123 -0.01079 1.11703 D37 -0.88767 0.00140 0.00000 -0.00750 -0.00696 -0.89464 D38 -0.84627 0.00158 0.00000 0.02157 0.02112 -0.82515 D39 -1.42662 -0.00067 0.00000 -0.00182 -0.00165 -1.42826 D40 0.18150 0.00338 0.00000 0.05650 0.05633 0.23784 D41 3.08478 -0.00421 0.00000 -0.02125 -0.02131 3.06347 D42 1.30210 -0.00479 0.00000 -0.03022 -0.03007 1.27203 D43 2.91022 -0.00075 0.00000 0.02810 0.02791 2.93813 D44 -0.46969 -0.00834 0.00000 -0.04965 -0.04974 -0.51942 D45 1.42662 0.00067 0.00000 0.00182 0.00165 1.42826 D46 -3.08478 0.00421 0.00000 0.02125 0.02131 -3.06347 D47 -0.18150 -0.00338 0.00000 -0.05650 -0.05633 -0.23784 D48 -1.30210 0.00479 0.00000 0.03022 0.03007 -1.27203 D49 0.46969 0.00834 0.00000 0.04965 0.04974 0.51942 D50 -2.91022 0.00075 0.00000 -0.02810 -0.02791 -2.93813 D51 -0.42586 0.00240 0.00000 0.01621 0.01566 -0.41020 D52 -2.15490 -0.00185 0.00000 -0.02508 -0.02501 -2.17991 D53 1.22039 0.00522 0.00000 0.05002 0.04949 1.26989 D54 0.42586 -0.00240 0.00000 -0.01621 -0.01566 0.41020 D55 2.15490 0.00185 0.00000 0.02508 0.02501 2.17991 D56 -1.22039 -0.00522 0.00000 -0.05002 -0.04949 -1.26989 Item Value Threshold Converged? Maximum Force 0.023114 0.000450 NO RMS Force 0.005022 0.000300 NO Maximum Displacement 0.107569 0.001800 NO RMS Displacement 0.025330 0.001200 NO Predicted change in Energy=-1.515337D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.387916 0.099989 0.000000 2 1 0 2.067510 0.930274 0.000000 3 6 0 0.855511 -0.383594 -1.185033 4 1 0 1.049885 0.045214 -2.143258 5 1 0 0.529297 -1.406153 -1.219587 6 6 0 0.855511 -0.383594 1.185033 7 1 0 0.529297 -1.406153 1.219587 8 1 0 1.049885 0.045214 2.143258 9 6 0 -1.416104 -0.112271 0.000000 10 1 0 -1.823253 -1.106801 0.000000 11 6 0 -0.904873 0.413987 -1.190447 12 1 0 -1.067728 -0.008698 -2.156091 13 1 0 -0.570127 1.433649 -1.187658 14 6 0 -0.904873 0.413987 1.190447 15 1 0 -0.570127 1.433649 1.187658 16 1 0 -1.067728 -0.008698 2.156091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072949 0.000000 3 C 1.386222 2.144643 0.000000 4 H 2.170442 2.532280 1.067638 0.000000 5 H 2.119689 3.051619 1.073888 1.797399 0.000000 6 C 1.386222 2.144643 2.370067 3.361425 2.633295 7 H 2.119689 3.051619 2.633295 3.699486 2.439174 8 H 2.170442 2.532280 3.361425 4.286515 3.699486 9 C 2.812043 3.636271 2.576462 3.271002 2.635547 10 H 3.430444 4.391777 3.017136 3.765051 2.666739 11 C 2.602430 3.243266 1.932645 2.205656 2.317456 12 H 3.269668 3.919198 2.186859 2.118339 2.319571 13 H 2.650116 2.936162 2.309724 2.337812 3.045362 14 C 2.602430 3.243266 3.062351 3.882095 3.343354 15 H 2.650116 2.936162 3.311266 3.955653 3.881757 16 H 3.269668 3.919198 3.873307 4.792869 3.987301 6 7 8 9 10 6 C 0.000000 7 H 1.073888 0.000000 8 H 1.067638 1.797399 0.000000 9 C 2.576462 2.635547 3.271002 0.000000 10 H 3.017136 2.666739 3.765051 1.074644 0.000000 11 C 3.062351 3.343354 3.882095 1.398381 2.138547 12 H 3.873307 3.987301 4.792869 2.186509 2.534832 13 H 3.311266 3.881757 3.955653 2.125106 3.071602 14 C 1.932645 2.317456 2.205656 1.398381 2.138547 15 H 2.309724 3.045362 2.337812 2.125106 3.071602 16 H 2.186859 2.319571 2.118339 2.186509 2.534832 11 12 13 14 15 11 C 0.000000 12 H 1.066607 0.000000 13 H 1.073207 1.807162 0.000000 14 C 2.380895 3.377055 2.609052 0.000000 15 H 2.609052 3.675408 2.375316 1.073207 0.000000 16 H 3.377055 4.312181 3.675408 1.066607 1.807162 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 0.000000 1.376289 -0.282125 2 1 0 0.000000 1.938207 -1.196165 3 6 0 1.185033 0.913659 0.268584 4 1 0 2.143258 1.048677 -0.182445 5 1 0 1.219587 0.727742 1.325692 6 6 0 -1.185033 0.913659 0.268584 7 1 0 -1.219587 0.727742 1.325692 8 1 0 -2.143258 1.048677 -0.182445 9 6 0 0.000000 -1.373816 0.304825 10 1 0 0.000000 -1.643698 1.345028 11 6 0 1.190448 -0.937900 -0.285329 12 1 0 2.156091 -1.042508 0.155399 13 1 0 1.187658 -0.743140 -1.340712 14 6 0 -1.190447 -0.937900 -0.285329 15 1 0 -1.187658 -0.743140 -1.340712 16 1 0 -2.156091 -1.042508 0.155399 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6592795 4.3596227 2.6345593 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 236.2219400123 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.04D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002237 0.000000 0.000000 Ang= 0.26 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=4724748. 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) = -231.593931944 A.U. after 11 cycles NFock= 11 Conv=0.79D-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 0.025449697 -0.013035737 -0.000000010 2 1 -0.009237506 0.008398189 0.000000001 3 6 -0.002150243 0.001744919 0.001917193 4 1 0.022400667 -0.003226928 -0.002885332 5 1 0.001677896 -0.000858668 -0.001795028 6 6 -0.002150237 0.001744913 -0.001917183 7 1 0.001677895 -0.000858667 0.001795027 8 1 0.022400667 -0.003226929 0.002885332 9 6 -0.006561557 0.014705430 0.000000006 10 1 -0.002326885 0.001041097 0.000000000 11 6 0.003266282 -0.008640201 0.015006706 12 1 -0.021572482 0.002897847 -0.003157721 13 1 -0.007283991 0.002528545 -0.003175715 14 6 0.003266269 -0.008640200 -0.015006712 15 1 -0.007283990 0.002528544 0.003175714 16 1 -0.021572481 0.002897847 0.003157721 ------------------------------------------------------------------- Cartesian Forces: Max 0.025449697 RMS 0.009178975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017502801 RMS 0.003731985 Search for a saddle point. Step number 9 out of a maximum of 100 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 --- -0.04376 0.00575 0.00940 0.01637 0.01928 Eigenvalues --- 0.02554 0.02600 0.02711 0.04015 0.04076 Eigenvalues --- 0.04145 0.04594 0.04927 0.05050 0.05079 Eigenvalues --- 0.05296 0.05499 0.05967 0.06396 0.09074 Eigenvalues --- 0.09240 0.09318 0.10270 0.10964 0.12606 Eigenvalues --- 0.13590 0.16391 0.17949 0.19499 0.21219 Eigenvalues --- 0.28448 0.31598 0.33139 0.34126 0.35001 Eigenvalues --- 0.36382 0.39996 0.40027 0.40209 0.40326 Eigenvalues --- 0.41574 0.41613 Eigenvectors required to have negative eigenvalues: R10 R6 R3 R2 R14 1 -0.31721 0.31721 0.29345 -0.29345 0.29341 R13 D43 D50 D4 D11 1 -0.29341 -0.17470 -0.17470 -0.17164 -0.17164 RFO step: Lambda0=2.740863092D-16 Lambda=-2.43184022D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.509 Iteration 1 RMS(Cart)= 0.02492685 RMS(Int)= 0.00056983 Iteration 2 RMS(Cart)= 0.00048088 RMS(Int)= 0.00029698 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00029698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02758 0.00065 0.00000 0.00162 0.00162 2.02920 R2 2.61958 0.00365 0.00000 0.00624 0.00635 2.62593 R3 2.61958 0.00365 0.00000 0.00624 0.00635 2.62593 R4 2.01754 0.00216 0.00000 0.00422 0.00409 2.02164 R5 2.02935 0.00037 0.00000 0.00030 0.00030 2.02966 R6 3.65217 0.01299 0.00000 0.04587 0.04574 3.69791 R7 4.00308 0.01750 0.00000 0.18968 0.18991 4.19299 R8 2.02935 0.00037 0.00000 0.00030 0.00030 2.02966 R9 2.01754 0.00216 0.00000 0.00422 0.00409 2.02164 R10 3.65217 0.01299 0.00000 0.04587 0.04574 3.69791 R11 4.00308 0.01750 0.00000 0.18968 0.18991 4.19299 R12 2.03078 -0.00008 0.00000 0.00066 0.00066 2.03144 R13 2.64256 -0.00771 0.00000 -0.02893 -0.02904 2.61352 R14 2.64256 -0.00771 0.00000 -0.02893 -0.02904 2.61352 R15 2.01560 0.00296 0.00000 0.00424 0.00412 2.01972 R16 2.02807 0.00012 0.00000 0.00084 0.00084 2.02891 R17 2.02807 0.00012 0.00000 0.00084 0.00084 2.02891 R18 2.01560 0.00296 0.00000 0.00424 0.00412 2.01972 A1 2.10972 0.00116 0.00000 -0.00713 -0.00782 2.10191 A2 2.10972 0.00116 0.00000 -0.00713 -0.00782 2.10191 A3 2.05058 -0.00320 0.00000 0.00577 0.00577 2.05635 A4 2.16183 -0.00046 0.00000 -0.01195 -0.01204 2.14979 A5 2.06729 0.00066 0.00000 0.00334 0.00334 2.07064 A6 1.78060 -0.00018 0.00000 -0.00578 -0.00577 1.77483 A7 1.99201 -0.00111 0.00000 -0.00074 -0.00099 1.99102 A8 1.56836 0.00224 0.00000 0.03493 0.03497 1.60333 A9 1.68724 0.00031 0.00000 -0.00410 -0.00404 1.68319 A10 1.38291 -0.00105 0.00000 -0.02999 -0.03010 1.35281 A11 2.06729 0.00066 0.00000 0.00334 0.00334 2.07064 A12 2.16183 -0.00046 0.00000 -0.01195 -0.01204 2.14979 A13 1.78060 -0.00018 0.00000 -0.00578 -0.00577 1.77483 A14 1.99201 -0.00111 0.00000 -0.00074 -0.00099 1.99102 A15 1.68724 0.00031 0.00000 -0.00410 -0.00404 1.68319 A16 1.56836 0.00224 0.00000 0.03493 0.03497 1.60333 A17 1.38291 -0.00105 0.00000 -0.02999 -0.03010 1.35281 A18 2.07921 -0.00033 0.00000 0.00114 0.00097 2.08018 A19 2.07921 -0.00033 0.00000 0.00114 0.00097 2.08018 A20 2.03693 0.00013 0.00000 0.00714 0.00715 2.04408 A21 1.74702 0.00348 0.00000 0.01787 0.01767 1.76468 A22 1.54886 0.00072 0.00000 0.03825 0.03854 1.58740 A23 1.67899 0.00127 0.00000 0.01123 0.01145 1.69044 A24 2.17215 -0.00046 0.00000 -0.01143 -0.01250 2.15965 A25 2.05938 -0.00003 0.00000 0.00170 0.00111 2.06049 A26 2.01141 -0.00121 0.00000 -0.01107 -0.01208 1.99933 A27 1.40179 0.00001 0.00000 -0.03363 -0.03386 1.36793 A28 1.74702 0.00348 0.00000 0.01787 0.01767 1.76468 A29 1.67899 0.00127 0.00000 0.01123 0.01145 1.69044 A30 1.54886 0.00072 0.00000 0.03825 0.03854 1.58740 A31 2.05938 -0.00003 0.00000 0.00170 0.00111 2.06049 A32 2.17215 -0.00046 0.00000 -0.01143 -0.01250 2.15965 A33 2.01141 -0.00121 0.00000 -0.01107 -0.01209 1.99933 A34 1.40179 0.00001 0.00000 -0.03363 -0.03386 1.36793 D1 -0.04014 0.00550 0.00000 0.08287 0.08277 0.04263 D2 2.70794 0.00249 0.00000 0.05447 0.05445 2.76240 D3 -1.75129 0.00299 0.00000 0.04723 0.04727 -1.70402 D4 2.92937 -0.00011 0.00000 0.02714 0.02701 2.95638 D5 -0.60572 -0.00312 0.00000 -0.00126 -0.00131 -0.60703 D6 1.21822 -0.00263 0.00000 -0.00850 -0.00849 1.20973 D7 -2.70794 -0.00249 0.00000 -0.05447 -0.05445 -2.76240 D8 0.04014 -0.00550 0.00000 -0.08287 -0.08277 -0.04263 D9 1.75129 -0.00299 0.00000 -0.04723 -0.04727 1.70402 D10 0.60572 0.00312 0.00000 0.00126 0.00131 0.60703 D11 -2.92937 0.00011 0.00000 -0.02714 -0.02701 -2.95638 D12 -1.21822 0.00263 0.00000 0.00850 0.00849 -1.20973 D13 -2.23378 0.00012 0.00000 -0.00429 -0.00421 -2.23799 D14 1.28619 0.00266 0.00000 0.02206 0.02193 1.30812 D15 -0.41116 0.00138 0.00000 0.01082 0.01059 -0.40057 D16 -1.03383 -0.00050 0.00000 0.01093 0.01096 -1.02287 D17 3.07096 -0.00051 0.00000 0.01315 0.01284 3.08380 D18 1.05930 0.00059 0.00000 0.01979 0.01962 1.07892 D19 3.07303 -0.00058 0.00000 0.01512 0.01508 3.08811 D20 0.89464 -0.00058 0.00000 0.01734 0.01696 0.91160 D21 -1.11703 0.00052 0.00000 0.02397 0.02374 -1.09328 D22 1.07827 0.00024 0.00000 0.01162 0.01171 1.08998 D23 -1.10012 0.00024 0.00000 0.01384 0.01358 -1.08653 D24 -3.11178 0.00134 0.00000 0.02048 0.02037 -3.09141 D25 0.82515 -0.00115 0.00000 -0.00926 -0.00901 0.81614 D26 2.23378 -0.00012 0.00000 0.00429 0.00421 2.23799 D27 -1.28619 -0.00266 0.00000 -0.02206 -0.02193 -1.30812 D28 0.41116 -0.00138 0.00000 -0.01082 -0.01059 0.40057 D29 1.03383 0.00050 0.00000 -0.01093 -0.01096 1.02287 D30 -1.05930 -0.00059 0.00000 -0.01979 -0.01962 -1.07892 D31 -3.07096 0.00051 0.00000 -0.01315 -0.01284 -3.08380 D32 -1.07827 -0.00024 0.00000 -0.01162 -0.01171 -1.08998 D33 3.11178 -0.00134 0.00000 -0.02048 -0.02037 3.09141 D34 1.10012 -0.00024 0.00000 -0.01384 -0.01358 1.08653 D35 -3.07303 0.00058 0.00000 -0.01512 -0.01508 -3.08811 D36 1.11703 -0.00052 0.00000 -0.02397 -0.02374 1.09328 D37 -0.89464 0.00058 0.00000 -0.01734 -0.01696 -0.91160 D38 -0.82515 0.00115 0.00000 0.00926 0.00901 -0.81614 D39 -1.42826 -0.00070 0.00000 -0.04025 -0.04009 -1.46835 D40 0.23784 0.00253 0.00000 0.01690 0.01668 0.25452 D41 3.06347 -0.00421 0.00000 -0.06438 -0.06436 2.99911 D42 1.27203 -0.00201 0.00000 -0.01766 -0.01763 1.25440 D43 2.93813 0.00122 0.00000 0.03949 0.03914 2.97727 D44 -0.51942 -0.00552 0.00000 -0.04178 -0.04190 -0.56132 D45 1.42826 0.00070 0.00000 0.04025 0.04009 1.46835 D46 -3.06347 0.00421 0.00000 0.06438 0.06436 -2.99911 D47 -0.23784 -0.00253 0.00000 -0.01690 -0.01668 -0.25452 D48 -1.27203 0.00201 0.00000 0.01766 0.01763 -1.25440 D49 0.51942 0.00552 0.00000 0.04178 0.04190 0.56132 D50 -2.93813 -0.00122 0.00000 -0.03949 -0.03914 -2.97727 D51 -0.41020 0.00164 0.00000 0.01111 0.01076 -0.39944 D52 -2.17991 -0.00304 0.00000 -0.03593 -0.03560 -2.21551 D53 1.26989 0.00334 0.00000 0.04126 0.04075 1.31063 D54 0.41020 -0.00164 0.00000 -0.01111 -0.01076 0.39944 D55 2.17991 0.00304 0.00000 0.03593 0.03560 2.21551 D56 -1.26989 -0.00334 0.00000 -0.04126 -0.04075 -1.31063 Item Value Threshold Converged? Maximum Force 0.017503 0.000450 NO RMS Force 0.003732 0.000300 NO Maximum Displacement 0.096745 0.001800 NO RMS Displacement 0.024933 0.001200 NO Predicted change in Energy=-1.102505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408984 0.089963 0.000000 2 1 0 2.048629 0.952470 0.000000 3 6 0 0.877488 -0.392109 -1.189981 4 1 0 1.101081 0.033314 -2.145755 5 1 0 0.550740 -1.414427 -1.231011 6 6 0 0.877488 -0.392109 1.189981 7 1 0 0.550740 -1.414427 1.231011 8 1 0 1.101081 0.033314 2.145755 9 6 0 -1.420909 -0.098536 0.000000 10 1 0 -1.867071 -1.076569 0.000000 11 6 0 -0.907954 0.408732 -1.179951 12 1 0 -1.117459 -0.002922 -2.143776 13 1 0 -0.588712 1.433748 -1.192410 14 6 0 -0.907954 0.408732 1.179951 15 1 0 -0.588712 1.433748 1.192410 16 1 0 -1.117459 -0.002922 2.143776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073808 0.000000 3 C 1.389581 2.143716 0.000000 4 H 2.168473 2.519317 1.069805 0.000000 5 H 2.124891 3.059617 1.074049 1.798773 0.000000 6 C 1.389581 2.143716 2.379962 3.370179 2.648225 7 H 2.124891 3.059617 2.648225 3.715020 2.462021 8 H 2.168473 2.519317 3.370179 4.291509 3.715020 9 C 2.836163 3.625232 2.604778 3.313922 2.671021 10 H 3.477547 4.410182 3.068736 3.827013 2.734107 11 C 2.619561 3.229446 1.956848 2.260517 2.335445 12 H 3.314712 3.941150 2.245219 2.218837 2.368201 13 H 2.686705 2.934116 2.341688 2.392797 3.067888 14 C 2.619561 3.229446 3.073391 3.903521 3.356253 15 H 2.686705 2.934116 3.340551 3.994991 3.909401 16 H 3.314712 3.941150 3.904512 4.829421 4.020500 6 7 8 9 10 6 C 0.000000 7 H 1.074049 0.000000 8 H 1.069805 1.798773 0.000000 9 C 2.604778 2.671021 3.313922 0.000000 10 H 3.068736 2.734107 3.827013 1.074993 0.000000 11 C 3.073391 3.356253 3.903521 1.383014 2.125632 12 H 3.904512 4.020500 4.829421 2.167256 2.512053 13 H 3.340551 3.909401 3.994991 2.112413 3.059041 14 C 1.956848 2.335445 2.260517 1.383014 2.125632 15 H 2.341688 3.067888 2.392797 2.112413 3.059041 16 H 2.245219 2.368201 2.218837 2.167256 2.512053 11 12 13 14 15 11 C 0.000000 12 H 1.068788 0.000000 13 H 1.073652 1.802413 0.000000 14 C 2.359903 3.355669 2.603972 0.000000 15 H 2.603972 3.670658 2.384819 1.073652 0.000000 16 H 3.355669 4.287551 3.670658 1.068788 1.802413 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 0.000008 1.390773 -0.284572 2 1 0 0.000011 1.903515 -1.228055 3 6 0 1.189986 0.931910 0.267091 4 1 0 2.145761 1.093806 -0.185421 5 1 0 1.231015 0.751340 1.325057 6 6 0 -1.189976 0.931923 0.267091 7 1 0 -1.231006 0.751353 1.325057 8 1 0 -2.145748 1.093830 -0.185421 9 6 0 -0.000008 -1.384949 0.297825 10 1 0 -0.000009 -1.689953 1.328641 11 6 0 1.179946 -0.947982 -0.276194 12 1 0 2.143770 -1.097865 0.160714 13 1 0 1.192405 -0.775221 -1.335782 14 6 0 -1.179957 -0.947969 -0.276194 15 1 0 -1.192414 -0.775208 -1.335782 16 1 0 -2.143782 -1.097841 0.160714 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6802602 4.2650179 2.6017969 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 235.4508059195 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.002023 0.000000 0.000003 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=4724720. 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) = -231.604221913 A.U. after 12 cycles NFock= 12 Conv=0.18D-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 0.016425594 -0.012141506 0.000000027 2 1 -0.007475254 0.005709847 0.000000001 3 6 -0.002629401 0.003674020 0.003199407 4 1 0.017413491 -0.002543947 -0.001335570 5 1 0.001508848 -0.000558205 -0.001031207 6 6 -0.002629393 0.003674032 -0.003199433 7 1 0.001508850 -0.000558205 0.001031206 8 1 0.017413493 -0.002543947 0.001335570 9 6 -0.010401381 0.001208219 0.000000000 10 1 -0.001352439 0.000480509 0.000000000 11 6 0.005600974 -0.001666080 -0.002008720 12 1 -0.016522729 0.001954209 -0.001765969 13 1 -0.003969450 0.001511463 -0.002403870 14 6 0.005600978 -0.001666080 0.002008719 15 1 -0.003969451 0.001511463 0.002403870 16 1 -0.016522730 0.001954209 0.001765968 ------------------------------------------------------------------- Cartesian Forces: Max 0.017413493 RMS 0.006443433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013012311 RMS 0.002568590 Search for a saddle point. Step number 10 out of a maximum of 100 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 --- -0.04365 0.00783 0.01125 0.01254 0.02011 Eigenvalues --- 0.02538 0.02571 0.02708 0.03995 0.04046 Eigenvalues --- 0.04124 0.04551 0.04893 0.05035 0.05051 Eigenvalues --- 0.05266 0.05464 0.05955 0.06372 0.09028 Eigenvalues --- 0.09193 0.09320 0.10274 0.11004 0.12580 Eigenvalues --- 0.13579 0.16391 0.17924 0.19501 0.21297 Eigenvalues --- 0.28991 0.31507 0.33852 0.34111 0.34871 Eigenvalues --- 0.36414 0.39999 0.40026 0.40218 0.40325 Eigenvalues --- 0.41576 0.41625 Eigenvectors required to have negative eigenvalues: R10 R6 R3 R2 R14 1 0.31880 -0.31880 -0.29421 0.29421 -0.29418 R13 D43 D50 D4 D11 1 0.29418 0.17311 0.17311 0.17114 0.17114 RFO step: Lambda0=5.325601071D-15 Lambda=-1.71212213D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.02265744 RMS(Int)= 0.00047446 Iteration 2 RMS(Cart)= 0.00036230 RMS(Int)= 0.00024028 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00024028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02920 0.00013 0.00000 0.00057 0.00057 2.02977 R2 2.62593 0.00109 0.00000 0.00682 0.00682 2.63275 R3 2.62593 0.00109 0.00000 0.00682 0.00682 2.63275 R4 2.02164 0.00154 0.00000 0.00232 0.00225 2.02388 R5 2.02966 0.00011 0.00000 0.00044 0.00044 2.03009 R6 3.69791 0.00795 0.00000 0.02886 0.02870 3.72661 R7 4.19299 0.01301 0.00000 0.19087 0.19106 4.38405 R8 2.02966 0.00011 0.00000 0.00044 0.00044 2.03009 R9 2.02164 0.00154 0.00000 0.00232 0.00225 2.02388 R10 3.69791 0.00795 0.00000 0.02886 0.02870 3.72661 R11 4.19299 0.01301 0.00000 0.19087 0.19106 4.38405 R12 2.03144 0.00012 0.00000 0.00030 0.00030 2.03174 R13 2.61352 0.00593 0.00000 0.02621 0.02621 2.63973 R14 2.61352 0.00593 0.00000 0.02621 0.02621 2.63973 R15 2.01972 0.00146 0.00000 0.00370 0.00367 2.02339 R16 2.02891 0.00029 0.00000 0.00059 0.00059 2.02950 R17 2.02891 0.00029 0.00000 0.00059 0.00059 2.02950 R18 2.01972 0.00146 0.00000 0.00370 0.00367 2.02339 A1 2.10191 -0.00044 0.00000 -0.00595 -0.00620 2.09571 A2 2.10191 -0.00044 0.00000 -0.00595 -0.00620 2.09571 A3 2.05635 0.00024 0.00000 0.00521 0.00519 2.06155 A4 2.14979 -0.00041 0.00000 -0.01617 -0.01683 2.13296 A5 2.07064 -0.00020 0.00000 -0.00125 -0.00155 2.06909 A6 1.77483 0.00139 0.00000 0.00867 0.00866 1.78349 A7 1.99102 -0.00049 0.00000 -0.00467 -0.00543 1.98559 A8 1.60333 0.00090 0.00000 0.03926 0.03950 1.64283 A9 1.68319 0.00039 0.00000 0.00713 0.00719 1.69039 A10 1.35281 -0.00036 0.00000 -0.03544 -0.03568 1.31713 A11 2.07064 -0.00020 0.00000 -0.00125 -0.00155 2.06909 A12 2.14979 -0.00041 0.00000 -0.01617 -0.01683 2.13296 A13 1.77483 0.00139 0.00000 0.00867 0.00866 1.78349 A14 1.99102 -0.00049 0.00000 -0.00467 -0.00543 1.98559 A15 1.68319 0.00039 0.00000 0.00713 0.00719 1.69039 A16 1.60333 0.00090 0.00000 0.03926 0.03950 1.64283 A17 1.35281 -0.00036 0.00000 -0.03544 -0.03568 1.31713 A18 2.08018 0.00019 0.00000 -0.00334 -0.00344 2.07673 A19 2.08018 0.00019 0.00000 -0.00334 -0.00344 2.07673 A20 2.04408 -0.00087 0.00000 0.00864 0.00879 2.05287 A21 1.76468 0.00033 0.00000 0.00008 0.00002 1.76470 A22 1.58740 0.00200 0.00000 0.04161 0.04185 1.62925 A23 1.69044 0.00055 0.00000 0.00320 0.00326 1.69370 A24 2.15965 -0.00023 0.00000 -0.01604 -0.01645 2.14320 A25 2.06049 0.00018 0.00000 0.00176 0.00163 2.06212 A26 1.99933 -0.00105 0.00000 -0.00276 -0.00336 1.99597 A27 1.36793 -0.00133 0.00000 -0.03858 -0.03872 1.32920 A28 1.76468 0.00033 0.00000 0.00008 0.00002 1.76470 A29 1.69044 0.00055 0.00000 0.00320 0.00326 1.69370 A30 1.58740 0.00200 0.00000 0.04161 0.04185 1.62925 A31 2.06049 0.00018 0.00000 0.00176 0.00163 2.06212 A32 2.15965 -0.00023 0.00000 -0.01604 -0.01645 2.14320 A33 1.99933 -0.00105 0.00000 -0.00276 -0.00336 1.99597 A34 1.36793 -0.00133 0.00000 -0.03858 -0.03872 1.32920 D1 0.04263 0.00447 0.00000 0.07542 0.07520 0.11783 D2 2.76240 0.00126 0.00000 0.01260 0.01271 2.77510 D3 -1.70402 0.00251 0.00000 0.02599 0.02609 -1.67793 D4 2.95638 0.00124 0.00000 0.04204 0.04168 2.99806 D5 -0.60703 -0.00197 0.00000 -0.02078 -0.02081 -0.62785 D6 1.20973 -0.00072 0.00000 -0.00739 -0.00743 1.20230 D7 -2.76240 -0.00126 0.00000 -0.01260 -0.01271 -2.77510 D8 -0.04263 -0.00447 0.00000 -0.07542 -0.07520 -0.11783 D9 1.70402 -0.00251 0.00000 -0.02599 -0.02609 1.67793 D10 0.60703 0.00197 0.00000 0.02078 0.02081 0.62785 D11 -2.95638 -0.00124 0.00000 -0.04204 -0.04168 -2.99806 D12 -1.20973 0.00072 0.00000 0.00739 0.00743 -1.20230 D13 -2.23799 -0.00119 0.00000 -0.02553 -0.02513 -2.26312 D14 1.30812 0.00182 0.00000 0.03381 0.03363 1.34175 D15 -0.40057 0.00103 0.00000 0.00852 0.00833 -0.39224 D16 -1.02287 0.00026 0.00000 0.01059 0.01070 -1.01218 D17 3.08380 -0.00005 0.00000 0.01670 0.01667 3.10047 D18 1.07892 0.00070 0.00000 0.01341 0.01339 1.09231 D19 3.08811 0.00019 0.00000 0.01506 0.01493 3.10304 D20 0.91160 -0.00012 0.00000 0.02117 0.02090 0.93250 D21 -1.09328 0.00062 0.00000 0.01788 0.01762 -1.07566 D22 1.08998 0.00053 0.00000 0.01370 0.01363 1.10361 D23 -1.08653 0.00022 0.00000 0.01981 0.01960 -1.06693 D24 -3.09141 0.00096 0.00000 0.01652 0.01633 -3.07509 D25 0.81614 -0.00080 0.00000 -0.00797 -0.00770 0.80845 D26 2.23799 0.00119 0.00000 0.02553 0.02513 2.26312 D27 -1.30812 -0.00182 0.00000 -0.03381 -0.03363 -1.34175 D28 0.40057 -0.00103 0.00000 -0.00852 -0.00833 0.39224 D29 1.02287 -0.00026 0.00000 -0.01059 -0.01070 1.01218 D30 -1.07892 -0.00070 0.00000 -0.01341 -0.01339 -1.09231 D31 -3.08380 0.00005 0.00000 -0.01670 -0.01667 -3.10047 D32 -1.08998 -0.00053 0.00000 -0.01370 -0.01363 -1.10361 D33 3.09141 -0.00096 0.00000 -0.01652 -0.01633 3.07509 D34 1.08653 -0.00022 0.00000 -0.01981 -0.01960 1.06693 D35 -3.08811 -0.00019 0.00000 -0.01506 -0.01493 -3.10304 D36 1.09328 -0.00062 0.00000 -0.01788 -0.01762 1.07566 D37 -0.91160 0.00012 0.00000 -0.02117 -0.02090 -0.93250 D38 -0.81614 0.00080 0.00000 0.00797 0.00770 -0.80845 D39 -1.46835 -0.00100 0.00000 -0.01812 -0.01805 -1.48641 D40 0.25452 0.00164 0.00000 0.02869 0.02853 0.28305 D41 2.99911 -0.00190 0.00000 -0.02255 -0.02247 2.97664 D42 1.25440 -0.00217 0.00000 -0.01392 -0.01400 1.24040 D43 2.97727 0.00047 0.00000 0.03288 0.03258 3.00986 D44 -0.56132 -0.00307 0.00000 -0.01835 -0.01842 -0.57974 D45 1.46835 0.00100 0.00000 0.01812 0.01805 1.48641 D46 -2.99911 0.00190 0.00000 0.02255 0.02247 -2.97664 D47 -0.25452 -0.00164 0.00000 -0.02869 -0.02853 -0.28305 D48 -1.25440 0.00217 0.00000 0.01392 0.01400 -1.24040 D49 0.56132 0.00307 0.00000 0.01835 0.01842 0.57974 D50 -2.97727 -0.00047 0.00000 -0.03288 -0.03258 -3.00986 D51 -0.39944 0.00093 0.00000 0.00900 0.00872 -0.39072 D52 -2.21551 -0.00082 0.00000 -0.01697 -0.01662 -2.23213 D53 1.31063 0.00237 0.00000 0.03160 0.03145 1.34208 D54 0.39944 -0.00093 0.00000 -0.00900 -0.00872 0.39072 D55 2.21551 0.00082 0.00000 0.01697 0.01662 2.23213 D56 -1.31063 -0.00237 0.00000 -0.03160 -0.03145 -1.34208 Item Value Threshold Converged? Maximum Force 0.013012 0.000450 NO RMS Force 0.002569 0.000300 NO Maximum Displacement 0.102366 0.001800 NO RMS Displacement 0.022660 0.001200 NO Predicted change in Energy=-7.288266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421078 0.083704 0.000000 2 1 0 2.042483 0.959811 0.000000 3 6 0 0.886514 -0.393110 -1.194936 4 1 0 1.155250 0.020279 -2.145681 5 1 0 0.569666 -1.418491 -1.242644 6 6 0 0.886514 -0.393110 1.194936 7 1 0 0.569666 -1.418491 1.242644 8 1 0 1.155250 0.020279 2.145681 9 6 0 -1.433893 -0.093695 0.000000 10 1 0 -1.892276 -1.066237 0.000000 11 6 0 -0.914604 0.409945 -1.194976 12 1 0 -1.164612 0.002771 -2.153189 13 1 0 -0.600911 1.436814 -1.218168 14 6 0 -0.914604 0.409945 1.194976 15 1 0 -0.600911 1.436814 1.218168 16 1 0 -1.164612 0.002771 2.153189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074108 0.000000 3 C 1.393191 2.143486 0.000000 4 H 2.163015 2.504765 1.070993 0.000000 5 H 2.127359 3.060992 1.074279 1.796788 0.000000 6 C 1.393191 2.143486 2.389872 3.376808 2.663380 7 H 2.127359 3.060992 2.663380 3.727427 2.485287 8 H 2.163015 2.504765 3.376808 4.291362 3.727427 9 C 2.860477 3.632501 2.627129 3.364610 2.704348 10 H 3.507232 4.425742 3.098813 3.882252 2.780181 11 C 2.643825 3.236462 1.972035 2.310839 2.355527 12 H 3.365793 3.979649 2.298279 2.319940 2.420082 13 H 2.720897 2.949406 2.358303 2.439458 3.086036 14 C 2.643825 3.236462 3.098484 3.949193 3.389429 15 H 2.720897 2.949406 3.374037 4.050451 3.946975 16 H 3.365793 3.979649 3.946362 4.884910 4.069322 6 7 8 9 10 6 C 0.000000 7 H 1.074279 0.000000 8 H 1.070993 1.796788 0.000000 9 C 2.627129 2.704348 3.364610 0.000000 10 H 3.098813 2.780181 3.882252 1.075153 0.000000 11 C 3.098484 3.389429 3.949193 1.396883 2.136100 12 H 3.946362 4.069322 4.884910 2.172105 2.511672 13 H 3.374037 3.946975 4.050451 2.126088 3.068685 14 C 1.972035 2.355527 2.310839 1.396883 2.136100 15 H 2.358303 3.086036 2.439458 2.126088 3.068685 16 H 2.298279 2.420082 2.319940 2.172105 2.511672 11 12 13 14 15 11 C 0.000000 12 H 1.070732 0.000000 13 H 1.073966 1.802361 0.000000 14 C 2.389952 3.382085 2.641236 0.000000 15 H 2.641236 3.706789 2.436336 1.073966 0.000000 16 H 3.382085 4.306378 3.706789 1.070732 1.802361 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 1.402556 -0.000001 -0.283290 2 1 0 1.893172 -0.000001 -1.238802 3 6 0 0.941163 -1.194937 0.264641 4 1 0 1.148435 -2.145682 -0.182738 5 1 0 0.773224 -1.242644 1.324639 6 6 0 0.941165 1.194935 0.264641 7 1 0 0.773226 1.242643 1.324639 8 1 0 1.148438 2.145680 -0.182738 9 6 0 -1.398243 0.000001 0.297964 10 1 0 -1.713789 0.000001 1.325770 11 6 0 -0.955784 -1.194975 -0.274350 12 1 0 -1.145402 -2.153188 0.164216 13 1 0 -0.791179 -1.218167 -1.335373 14 6 0 -0.955782 1.194977 -0.274350 15 1 0 -0.791177 1.218169 -1.335373 16 1 0 -1.145399 2.153190 0.164216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6221798 4.1878089 2.5539907 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 233.8117662406 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707108 0.000567 -0.000567 0.707105 Ang= 90.00 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=4724636. 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) = -231.610872806 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 0.008480419 -0.010672836 -0.000000024 2 1 -0.006011935 0.004336032 0.000000000 3 6 -0.000936912 0.003710599 0.003998681 4 1 0.012817262 -0.001417204 -0.000747527 5 1 0.000317863 -0.000098202 -0.000452578 6 6 -0.000936950 0.003710593 -0.003998661 7 1 0.000317865 -0.000098202 0.000452581 8 1 0.012817262 -0.001417202 0.000747528 9 6 0.000199996 0.008849322 0.000000033 10 1 -0.001194998 0.000746149 0.000000001 11 6 0.002399202 -0.005799587 0.008423343 12 1 -0.012326744 0.001073094 -0.000461703 13 1 -0.003007398 0.000901978 -0.001409179 14 6 0.002399216 -0.005799607 -0.008423379 15 1 -0.003007401 0.000901978 0.001409180 16 1 -0.012326746 0.001073092 0.000461704 ------------------------------------------------------------------- Cartesian Forces: Max 0.012817262 RMS 0.005139130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009159579 RMS 0.001971055 Search for a saddle point. Step number 11 out of a maximum of 100 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 --- -0.04352 0.00657 0.01022 0.01552 0.02001 Eigenvalues --- 0.02517 0.02703 0.02704 0.03971 0.04010 Eigenvalues --- 0.04092 0.04508 0.04849 0.05018 0.05029 Eigenvalues --- 0.05242 0.05422 0.05938 0.06340 0.08975 Eigenvalues --- 0.09111 0.09304 0.10243 0.11009 0.12533 Eigenvalues --- 0.13532 0.16330 0.17889 0.19494 0.21242 Eigenvalues --- 0.29036 0.31414 0.34051 0.34389 0.34693 Eigenvalues --- 0.37135 0.39999 0.40026 0.40277 0.40325 Eigenvalues --- 0.41596 0.41637 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R3 R14 1 0.32095 -0.32095 -0.29487 0.29487 0.29484 R13 D43 D50 D11 D4 1 -0.29484 -0.17150 -0.17150 -0.16971 -0.16971 RFO step: Lambda0=1.294103713D-15 Lambda=-1.22237271D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.02532421 RMS(Int)= 0.00068290 Iteration 2 RMS(Cart)= 0.00057996 RMS(Int)= 0.00026229 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00026229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02977 0.00006 0.00000 0.00123 0.00123 2.03100 R2 2.63275 -0.00329 0.00000 -0.02058 -0.02042 2.61233 R3 2.63275 -0.00329 0.00000 -0.02058 -0.02042 2.61233 R4 2.02388 0.00092 0.00000 0.00309 0.00312 2.02700 R5 2.03009 0.00002 0.00000 0.00018 0.00018 2.03027 R6 3.72661 0.00427 0.00000 0.03663 0.03648 3.76309 R7 4.38405 0.00916 0.00000 0.18858 0.18871 4.57276 R8 2.03009 0.00002 0.00000 0.00018 0.00018 2.03027 R9 2.02388 0.00092 0.00000 0.00309 0.00312 2.02700 R10 3.72661 0.00427 0.00000 0.03663 0.03648 3.76309 R11 4.38405 0.00916 0.00000 0.18858 0.18871 4.57276 R12 2.03174 -0.00017 0.00000 0.00066 0.00066 2.03241 R13 2.63973 -0.00688 0.00000 -0.02875 -0.02892 2.61081 R14 2.63973 -0.00688 0.00000 -0.02875 -0.02892 2.61081 R15 2.02339 0.00091 0.00000 0.00186 0.00183 2.02522 R16 2.02950 0.00001 0.00000 0.00064 0.00064 2.03014 R17 2.02950 0.00001 0.00000 0.00064 0.00064 2.03014 R18 2.02339 0.00091 0.00000 0.00186 0.00183 2.02522 A1 2.09571 0.00001 0.00000 -0.01418 -0.01529 2.08042 A2 2.09571 0.00001 0.00000 -0.01418 -0.01529 2.08042 A3 2.06155 -0.00064 0.00000 0.01122 0.01104 2.07258 A4 2.13296 -0.00040 0.00000 -0.01168 -0.01192 2.12104 A5 2.06909 0.00006 0.00000 -0.00181 -0.00176 2.06733 A6 1.78349 -0.00013 0.00000 -0.00341 -0.00338 1.78010 A7 1.98559 -0.00030 0.00000 0.00123 0.00102 1.98661 A8 1.64283 0.00148 0.00000 0.03404 0.03411 1.67694 A9 1.69039 0.00006 0.00000 -0.00332 -0.00339 1.68700 A10 1.31713 -0.00114 0.00000 -0.03339 -0.03345 1.28368 A11 2.06909 0.00006 0.00000 -0.00181 -0.00176 2.06733 A12 2.13296 -0.00040 0.00000 -0.01168 -0.01192 2.12104 A13 1.78349 -0.00013 0.00000 -0.00341 -0.00338 1.78010 A14 1.98559 -0.00030 0.00000 0.00123 0.00102 1.98661 A15 1.69039 0.00006 0.00000 -0.00332 -0.00339 1.68700 A16 1.64283 0.00148 0.00000 0.03404 0.03411 1.67694 A17 1.31713 -0.00114 0.00000 -0.03339 -0.03345 1.28368 A18 2.07673 -0.00005 0.00000 -0.00171 -0.00185 2.07489 A19 2.07673 -0.00005 0.00000 -0.00171 -0.00185 2.07489 A20 2.05287 -0.00002 0.00000 0.01098 0.01097 2.06384 A21 1.76470 0.00140 0.00000 0.01048 0.01040 1.77510 A22 1.62925 0.00107 0.00000 0.04012 0.04057 1.66982 A23 1.69370 0.00032 0.00000 -0.00039 -0.00038 1.69331 A24 2.14320 -0.00072 0.00000 -0.02159 -0.02232 2.12088 A25 2.06212 -0.00010 0.00000 0.00421 0.00404 2.06616 A26 1.99597 -0.00039 0.00000 -0.00434 -0.00488 1.99109 A27 1.32920 -0.00080 0.00000 -0.03858 -0.03881 1.29039 A28 1.76470 0.00140 0.00000 0.01048 0.01040 1.77510 A29 1.69370 0.00032 0.00000 -0.00039 -0.00038 1.69331 A30 1.62925 0.00107 0.00000 0.04012 0.04057 1.66982 A31 2.06212 -0.00010 0.00000 0.00421 0.00404 2.06616 A32 2.14320 -0.00072 0.00000 -0.02159 -0.02232 2.12088 A33 1.99597 -0.00039 0.00000 -0.00434 -0.00488 1.99109 A34 1.32920 -0.00080 0.00000 -0.03858 -0.03881 1.29039 D1 0.11783 0.00325 0.00000 0.10760 0.10745 0.22528 D2 2.77510 0.00165 0.00000 0.07888 0.07889 2.85400 D3 -1.67793 0.00166 0.00000 0.07213 0.07211 -1.60582 D4 2.99806 0.00061 0.00000 0.03291 0.03274 3.03081 D5 -0.62785 -0.00099 0.00000 0.00419 0.00418 -0.62366 D6 1.20230 -0.00098 0.00000 -0.00256 -0.00260 1.19971 D7 -2.77510 -0.00165 0.00000 -0.07888 -0.07889 -2.85400 D8 -0.11783 -0.00325 0.00000 -0.10760 -0.10745 -0.22528 D9 1.67793 -0.00166 0.00000 -0.07213 -0.07211 1.60582 D10 0.62785 0.00099 0.00000 -0.00419 -0.00418 0.62366 D11 -2.99806 -0.00061 0.00000 -0.03291 -0.03274 -3.03081 D12 -1.20230 0.00098 0.00000 0.00256 0.00260 -1.19971 D13 -2.26312 -0.00024 0.00000 -0.00912 -0.00889 -2.27201 D14 1.34175 0.00120 0.00000 0.01890 0.01895 1.36071 D15 -0.39224 0.00050 0.00000 0.00679 0.00675 -0.38549 D16 -1.01218 0.00011 0.00000 0.01448 0.01447 -0.99770 D17 3.10047 0.00027 0.00000 0.02363 0.02336 3.12383 D18 1.09231 0.00046 0.00000 0.02151 0.02136 1.11367 D19 3.10304 0.00010 0.00000 0.01698 0.01699 3.12003 D20 0.93250 0.00027 0.00000 0.02613 0.02588 0.95838 D21 -1.07566 0.00045 0.00000 0.02401 0.02388 -1.05178 D22 1.10361 0.00015 0.00000 0.01056 0.01061 1.11423 D23 -1.06693 0.00032 0.00000 0.01971 0.01950 -1.04743 D24 -3.07509 0.00050 0.00000 0.01759 0.01750 -3.05759 D25 0.80845 -0.00044 0.00000 -0.00046 -0.00034 0.80811 D26 2.26312 0.00024 0.00000 0.00912 0.00889 2.27201 D27 -1.34175 -0.00120 0.00000 -0.01890 -0.01895 -1.36071 D28 0.39224 -0.00050 0.00000 -0.00679 -0.00675 0.38549 D29 1.01218 -0.00011 0.00000 -0.01448 -0.01447 0.99770 D30 -1.09231 -0.00046 0.00000 -0.02151 -0.02136 -1.11367 D31 -3.10047 -0.00027 0.00000 -0.02363 -0.02336 -3.12383 D32 -1.10361 -0.00015 0.00000 -0.01056 -0.01061 -1.11423 D33 3.07509 -0.00050 0.00000 -0.01759 -0.01750 3.05759 D34 1.06693 -0.00032 0.00000 -0.01971 -0.01950 1.04743 D35 -3.10304 -0.00010 0.00000 -0.01698 -0.01699 -3.12003 D36 1.07566 -0.00045 0.00000 -0.02401 -0.02388 1.05178 D37 -0.93250 -0.00027 0.00000 -0.02613 -0.02588 -0.95838 D38 -0.80845 0.00044 0.00000 0.00046 0.00034 -0.80811 D39 -1.48641 -0.00072 0.00000 -0.03833 -0.03823 -1.52463 D40 0.28305 0.00134 0.00000 0.01138 0.01114 0.29419 D41 2.97664 -0.00190 0.00000 -0.04561 -0.04550 2.93114 D42 1.24040 -0.00105 0.00000 -0.01934 -0.01945 1.22095 D43 3.00986 0.00101 0.00000 0.03037 0.02991 3.03977 D44 -0.57974 -0.00223 0.00000 -0.02661 -0.02672 -0.60646 D45 1.48641 0.00072 0.00000 0.03833 0.03823 1.52463 D46 -2.97664 0.00190 0.00000 0.04561 0.04550 -2.93114 D47 -0.28305 -0.00134 0.00000 -0.01138 -0.01114 -0.29419 D48 -1.24040 0.00105 0.00000 0.01934 0.01945 -1.22095 D49 0.57974 0.00223 0.00000 0.02661 0.02672 0.60646 D50 -3.00986 -0.00101 0.00000 -0.03037 -0.02991 -3.03977 D51 -0.39072 0.00056 0.00000 0.00620 0.00596 -0.38476 D52 -2.23213 -0.00170 0.00000 -0.02883 -0.02820 -2.26034 D53 1.34208 0.00136 0.00000 0.02398 0.02385 1.36593 D54 0.39072 -0.00056 0.00000 -0.00620 -0.00596 0.38476 D55 2.23213 0.00170 0.00000 0.02883 0.02820 2.26034 D56 -1.34208 -0.00136 0.00000 -0.02398 -0.02385 -1.36593 Item Value Threshold Converged? Maximum Force 0.009160 0.000450 NO RMS Force 0.001971 0.000300 NO Maximum Displacement 0.099175 0.001800 NO RMS Displacement 0.025430 0.001200 NO Predicted change in Energy=-5.863540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430089 0.070343 0.000000 2 1 0 1.990417 0.987481 0.000000 3 6 0 0.905502 -0.399461 -1.189572 4 1 0 1.207731 0.006906 -2.135132 5 1 0 0.587783 -1.424573 -1.239372 6 6 0 0.905502 -0.399461 1.189572 7 1 0 0.587783 -1.424573 1.239372 8 1 0 1.207731 0.006906 2.135132 9 6 0 -1.433635 -0.077118 0.000000 10 1 0 -1.925740 -1.033433 0.000000 11 6 0 -0.915366 0.406678 -1.185793 12 1 0 -1.212065 0.002670 -2.133046 13 1 0 -0.604150 1.434146 -1.225562 14 6 0 -0.915366 0.406678 1.185793 15 1 0 -0.604150 1.434146 1.225562 16 1 0 -1.212065 0.002670 2.133046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074760 0.000000 3 C 1.382385 2.125025 0.000000 4 H 2.147617 2.476472 1.072643 0.000000 5 H 2.116671 3.053102 1.074374 1.798848 0.000000 6 C 1.382385 2.125025 2.379143 3.363054 2.655479 7 H 2.116671 3.053102 2.655479 3.717627 2.478744 8 H 2.147617 2.476472 3.363054 4.270265 3.717627 9 C 2.867518 3.585736 2.643964 3.397450 2.727234 10 H 3.532692 4.406856 3.135751 3.931887 2.829634 11 C 2.649601 3.191710 1.991340 2.359789 2.369769 12 H 3.396387 3.971855 2.352858 2.419801 2.464777 13 H 2.738629 2.904013 2.375386 2.479364 3.097284 14 C 2.649601 3.191710 3.099642 3.961806 3.390334 15 H 2.738629 2.904013 3.387334 4.076051 3.958393 16 H 3.396387 3.971855 3.960503 4.906402 4.080401 6 7 8 9 10 6 C 0.000000 7 H 1.074374 0.000000 8 H 1.072643 1.798848 0.000000 9 C 2.643964 2.727234 3.397449 0.000000 10 H 3.135751 2.829634 3.931887 1.075502 0.000000 11 C 3.099642 3.390334 3.961806 1.381581 2.121528 12 H 3.960503 4.080402 4.906402 2.146007 2.476434 13 H 3.387334 3.958393 4.076051 2.115175 3.055740 14 C 1.991340 2.369769 2.359789 1.381581 2.121528 15 H 2.375386 3.097284 2.479364 2.115175 3.055740 16 H 2.352858 2.464777 2.419801 2.146006 2.476434 11 12 13 14 15 11 C 0.000000 12 H 1.071700 0.000000 13 H 1.074303 1.800614 0.000000 14 C 2.371587 3.356478 2.639541 0.000000 15 H 2.639541 3.701206 2.451123 1.074303 0.000000 16 H 3.356478 4.266092 3.701206 1.071700 1.800614 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 1.406249 0.000001 -0.282298 2 1 0 1.823596 0.000001 -1.272717 3 6 0 0.957559 -1.189571 0.260459 4 1 0 1.195833 -2.135132 -0.186422 5 1 0 0.796206 -1.239372 1.321479 6 6 0 0.957558 1.189572 0.260458 7 1 0 0.796204 1.239372 1.321479 8 1 0 1.195831 2.135133 -0.186422 9 6 0 -1.403494 -0.000001 0.290418 10 1 0 -1.747541 -0.000001 1.309406 11 6 0 -0.963136 -1.185794 -0.265232 12 1 0 -1.196293 -2.133046 0.178492 13 1 0 -0.808565 -1.225562 -1.327613 14 6 0 -0.963137 1.185793 -0.265232 15 1 0 -0.808566 1.225561 -1.327613 16 1 0 -1.196295 2.133045 0.178491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6782314 4.1329191 2.5442265 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 233.9731261873 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 -0.002394 -0.000001 Ang= 0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724636. 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) = -231.615682587 A.U. after 12 cycles NFock= 12 Conv=0.38D-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 0.008490445 0.001385921 0.000000027 2 1 -0.002205138 0.001815594 0.000000000 3 6 -0.003539700 -0.001010684 -0.005590002 4 1 0.008115618 -0.000877472 -0.000152830 5 1 0.000324848 -0.000206371 -0.000826350 6 6 -0.003539671 -0.001010672 0.005589981 7 1 0.000324845 -0.000206371 0.000826350 8 1 0.008115613 -0.000877474 0.000152828 9 6 -0.005084187 -0.002691506 -0.000000132 10 1 -0.000722850 0.000350766 -0.000000003 11 6 0.003772884 0.000565996 -0.006314031 12 1 -0.007779435 0.000718680 -0.000935280 13 1 -0.001133387 0.000379428 -0.001096898 14 6 0.003772919 0.000566053 0.006314159 15 1 -0.001133379 0.000379429 0.001096902 16 1 -0.007779426 0.000718682 0.000935279 ------------------------------------------------------------------- Cartesian Forces: Max 0.008490445 RMS 0.003471340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008286704 RMS 0.001847275 Search for a saddle point. Step number 12 out of a maximum of 100 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 --- -0.04339 0.00625 0.01257 0.01423 0.02027 Eigenvalues --- 0.02497 0.02658 0.02699 0.03956 0.03970 Eigenvalues --- 0.04064 0.04468 0.04807 0.04984 0.05001 Eigenvalues --- 0.05208 0.05385 0.05922 0.06315 0.08918 Eigenvalues --- 0.09118 0.09287 0.10209 0.11007 0.12469 Eigenvalues --- 0.13486 0.16351 0.17849 0.19488 0.21474 Eigenvalues --- 0.28942 0.31318 0.34056 0.34457 0.34494 Eigenvalues --- 0.38558 0.39999 0.40026 0.40325 0.40476 Eigenvalues --- 0.41621 0.41707 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R3 R13 1 -0.32214 0.32214 0.29560 -0.29560 0.29559 R14 D50 D43 D11 D4 1 -0.29559 0.16985 0.16985 0.16918 0.16918 RFO step: Lambda0=4.234113060D-14 Lambda=-8.27227266D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.485 Iteration 1 RMS(Cart)= 0.02261055 RMS(Int)= 0.00041914 Iteration 2 RMS(Cart)= 0.00033955 RMS(Int)= 0.00017897 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00017897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03100 0.00040 0.00000 0.00123 0.00123 2.03223 R2 2.61233 0.00777 0.00000 0.02674 0.02673 2.63905 R3 2.61233 0.00777 0.00000 0.02674 0.02672 2.63905 R4 2.02700 0.00057 0.00000 0.00340 0.00343 2.03043 R5 2.03027 0.00014 0.00000 -0.00001 -0.00001 2.03027 R6 3.76309 0.00218 0.00000 0.01979 0.01965 3.78274 R7 4.57276 0.00582 0.00000 0.18840 0.18846 4.76122 R8 2.03027 0.00014 0.00000 -0.00001 -0.00001 2.03027 R9 2.02700 0.00057 0.00000 0.00340 0.00343 2.03043 R10 3.76309 0.00218 0.00000 0.01979 0.01966 3.78274 R11 4.57276 0.00582 0.00000 0.18840 0.18846 4.76122 R12 2.03241 0.00002 0.00000 -0.00009 -0.00009 2.03231 R13 2.61081 0.00829 0.00000 0.02307 0.02308 2.63389 R14 2.61081 0.00829 0.00000 0.02307 0.02308 2.63389 R15 2.02522 0.00107 0.00000 0.00509 0.00517 2.03039 R16 2.03014 0.00008 0.00000 -0.00009 -0.00009 2.03005 R17 2.03014 0.00008 0.00000 -0.00009 -0.00009 2.03005 R18 2.02522 0.00107 0.00000 0.00509 0.00517 2.03039 A1 2.08042 -0.00035 0.00000 -0.00502 -0.00507 2.07536 A2 2.08042 -0.00035 0.00000 -0.00502 -0.00507 2.07536 A3 2.07258 0.00056 0.00000 0.01021 0.01026 2.08285 A4 2.12104 -0.00014 0.00000 -0.02263 -0.02292 2.09812 A5 2.06733 -0.00007 0.00000 0.00532 0.00525 2.07258 A6 1.78010 0.00006 0.00000 -0.00101 -0.00096 1.77915 A7 1.98661 -0.00028 0.00000 -0.00084 -0.00121 1.98540 A8 1.67694 0.00078 0.00000 0.03963 0.03991 1.71685 A9 1.68700 0.00015 0.00000 -0.00075 -0.00084 1.68616 A10 1.28368 -0.00052 0.00000 -0.04014 -0.04028 1.24340 A11 2.06733 -0.00007 0.00000 0.00532 0.00525 2.07258 A12 2.12104 -0.00014 0.00000 -0.02263 -0.02292 2.09812 A13 1.78010 0.00006 0.00000 -0.00101 -0.00096 1.77915 A14 1.98661 -0.00028 0.00000 -0.00084 -0.00121 1.98540 A15 1.68700 0.00015 0.00000 -0.00075 -0.00084 1.68616 A16 1.67694 0.00078 0.00000 0.03963 0.03991 1.71685 A17 1.28368 -0.00052 0.00000 -0.04014 -0.04028 1.24340 A18 2.07489 -0.00046 0.00000 -0.00306 -0.00326 2.07163 A19 2.07489 -0.00046 0.00000 -0.00306 -0.00326 2.07163 A20 2.06384 0.00101 0.00000 0.01540 0.01540 2.07925 A21 1.77510 -0.00015 0.00000 -0.00009 -0.00007 1.77503 A22 1.66982 0.00103 0.00000 0.04066 0.04092 1.71074 A23 1.69331 0.00011 0.00000 0.00084 0.00079 1.69410 A24 2.12088 0.00025 0.00000 -0.01901 -0.01938 2.10150 A25 2.06616 -0.00021 0.00000 0.00166 0.00156 2.06773 A26 1.99109 -0.00052 0.00000 -0.00233 -0.00277 1.98831 A27 1.29039 -0.00092 0.00000 -0.04183 -0.04190 1.24849 A28 1.77510 -0.00015 0.00000 -0.00009 -0.00007 1.77503 A29 1.69331 0.00011 0.00000 0.00084 0.00079 1.69410 A30 1.66982 0.00103 0.00000 0.04066 0.04092 1.71074 A31 2.06616 -0.00021 0.00000 0.00166 0.00156 2.06773 A32 2.12088 0.00025 0.00000 -0.01901 -0.01938 2.10150 A33 1.99109 -0.00052 0.00000 -0.00233 -0.00277 1.98831 A34 1.29039 -0.00092 0.00000 -0.04183 -0.04190 1.24849 D1 0.22528 0.00153 0.00000 0.03753 0.03741 0.26269 D2 2.85400 0.00038 0.00000 -0.00241 -0.00230 2.85170 D3 -1.60582 0.00058 0.00000 -0.00201 -0.00201 -1.60783 D4 3.03081 0.00101 0.00000 0.03713 0.03685 3.06766 D5 -0.62366 -0.00014 0.00000 -0.00281 -0.00286 -0.62652 D6 1.19971 0.00005 0.00000 -0.00241 -0.00256 1.19714 D7 -2.85400 -0.00038 0.00000 0.00241 0.00230 -2.85170 D8 -0.22528 -0.00153 0.00000 -0.03753 -0.03741 -0.26269 D9 1.60582 -0.00058 0.00000 0.00201 0.00201 1.60783 D10 0.62366 0.00014 0.00000 0.00281 0.00286 0.62652 D11 -3.03081 -0.00101 0.00000 -0.03713 -0.03685 -3.06766 D12 -1.19971 -0.00005 0.00000 0.00241 0.00256 -1.19714 D13 -2.27201 -0.00032 0.00000 -0.01523 -0.01467 -2.28668 D14 1.36071 0.00073 0.00000 0.02096 0.02102 1.38173 D15 -0.38549 0.00024 0.00000 0.00343 0.00337 -0.38212 D16 -0.99770 0.00082 0.00000 0.01353 0.01361 -0.98410 D17 3.12383 0.00027 0.00000 0.02073 0.02071 -3.13865 D18 1.11367 0.00059 0.00000 0.01553 0.01549 1.12915 D19 3.12003 0.00069 0.00000 0.02473 0.02471 -3.13844 D20 0.95838 0.00014 0.00000 0.03192 0.03182 0.99020 D21 -1.05178 0.00047 0.00000 0.02673 0.02660 -1.02519 D22 1.11423 0.00081 0.00000 0.01865 0.01863 1.13285 D23 -1.04743 0.00026 0.00000 0.02584 0.02573 -1.02169 D24 -3.05759 0.00059 0.00000 0.02065 0.02051 -3.03708 D25 0.80811 -0.00038 0.00000 0.00222 0.00238 0.81049 D26 2.27201 0.00032 0.00000 0.01523 0.01467 2.28668 D27 -1.36071 -0.00073 0.00000 -0.02096 -0.02102 -1.38173 D28 0.38549 -0.00024 0.00000 -0.00343 -0.00337 0.38212 D29 0.99770 -0.00082 0.00000 -0.01353 -0.01361 0.98410 D30 -1.11367 -0.00059 0.00000 -0.01553 -0.01549 -1.12915 D31 -3.12383 -0.00027 0.00000 -0.02073 -0.02071 3.13865 D32 -1.11423 -0.00081 0.00000 -0.01865 -0.01863 -1.13285 D33 3.05759 -0.00059 0.00000 -0.02065 -0.02051 3.03708 D34 1.04743 -0.00026 0.00000 -0.02584 -0.02573 1.02169 D35 -3.12003 -0.00069 0.00000 -0.02473 -0.02471 3.13844 D36 1.05178 -0.00047 0.00000 -0.02673 -0.02660 1.02519 D37 -0.95838 -0.00014 0.00000 -0.03192 -0.03182 -0.99020 D38 -0.80811 0.00038 0.00000 -0.00222 -0.00238 -0.81049 D39 -1.52463 -0.00070 0.00000 -0.03093 -0.03092 -1.55555 D40 0.29419 0.00056 0.00000 0.01200 0.01186 0.30605 D41 2.93114 -0.00067 0.00000 -0.03247 -0.03237 2.89877 D42 1.22095 -0.00056 0.00000 -0.00643 -0.00654 1.21440 D43 3.03977 0.00071 0.00000 0.03650 0.03623 3.07600 D44 -0.60646 -0.00052 0.00000 -0.00797 -0.00800 -0.61446 D45 1.52463 0.00070 0.00000 0.03093 0.03092 1.55555 D46 -2.93114 0.00067 0.00000 0.03247 0.03237 -2.89877 D47 -0.29419 -0.00056 0.00000 -0.01200 -0.01186 -0.30604 D48 -1.22095 0.00056 0.00000 0.00643 0.00654 -1.21440 D49 0.60646 0.00052 0.00000 0.00797 0.00800 0.61446 D50 -3.03977 -0.00071 0.00000 -0.03650 -0.03623 -3.07600 D51 -0.38476 0.00029 0.00000 0.00376 0.00367 -0.38108 D52 -2.26034 -0.00030 0.00000 -0.01791 -0.01743 -2.27777 D53 1.36593 0.00080 0.00000 0.02347 0.02348 1.38941 D54 0.38476 -0.00029 0.00000 -0.00376 -0.00367 0.38108 D55 2.26034 0.00030 0.00000 0.01791 0.01743 2.27777 D56 -1.36593 -0.00080 0.00000 -0.02347 -0.02348 -1.38941 Item Value Threshold Converged? Maximum Force 0.008287 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.096586 0.001800 NO RMS Displacement 0.022584 0.001200 NO Predicted change in Energy=-3.517564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.437892 0.070968 0.000000 2 1 0 1.996061 0.990184 0.000000 3 6 0 0.913194 -0.400252 -1.205377 4 1 0 1.258843 0.002352 -2.139666 5 1 0 0.598065 -1.425572 -1.266077 6 6 0 0.913194 -0.400252 1.205377 7 1 0 0.598065 -1.425572 1.266077 8 1 0 1.258842 0.002352 2.139666 9 6 0 -1.437000 -0.076213 0.000000 10 1 0 -1.950723 -1.021034 0.000000 11 6 0 -0.919736 0.404310 -1.201752 12 1 0 -1.260684 0.004676 -2.139015 13 1 0 -0.612797 1.432534 -1.252469 14 6 0 -0.919736 0.404310 1.201752 15 1 0 -0.612797 1.432534 1.252469 16 1 0 -1.260684 0.004676 2.139015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075412 0.000000 3 C 1.396528 2.135146 0.000000 4 H 2.148241 2.469307 1.074458 0.000000 5 H 2.132579 3.064836 1.074370 1.799653 0.000000 6 C 1.396527 2.135145 2.410753 3.386868 2.694192 7 H 2.132578 3.064836 2.694192 3.751624 2.532154 8 H 2.148241 2.469307 3.386868 4.279333 3.751624 9 C 2.878656 3.594872 2.661080 3.442660 2.750493 10 H 3.560221 4.429684 3.168647 3.990840 2.874530 11 C 2.667158 3.207698 2.001741 2.405714 2.378303 12 H 3.444139 4.019079 2.400290 2.519527 2.502515 13 H 2.761859 2.927540 2.385366 2.517057 3.104052 14 C 2.667158 3.207698 3.130690 4.009096 3.426714 15 H 2.761859 2.927540 3.424728 4.129775 3.997253 16 H 3.444138 4.019079 4.009323 4.965394 4.134636 6 7 8 9 10 6 C 0.000000 7 H 1.074370 0.000000 8 H 1.074458 1.799653 0.000000 9 C 2.661080 2.750493 3.442660 0.000000 10 H 3.168647 2.874530 3.990840 1.075453 0.000000 11 C 3.130690 3.426714 4.009096 1.393797 2.130433 12 H 4.009323 4.134636 4.965394 2.147794 2.470551 13 H 3.424728 3.997253 4.129775 2.127042 3.062470 14 C 2.001741 2.378303 2.405714 1.393797 2.130433 15 H 2.385366 3.104052 2.517056 2.127042 3.062470 16 H 2.400290 2.502514 2.519527 2.147794 2.470551 11 12 13 14 15 11 C 0.000000 12 H 1.074437 0.000000 13 H 1.074257 1.801249 0.000000 14 C 2.403503 3.381816 2.678555 0.000000 15 H 2.678555 3.736403 2.504939 1.074257 0.000000 16 H 3.381816 4.278031 3.736403 1.074437 1.801249 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 1.413064 -0.000001 -0.282112 2 1 0 1.829583 -0.000001 -1.273587 3 6 0 0.963588 -1.205377 0.261329 4 1 0 1.246089 -2.139667 -0.187843 5 1 0 0.803099 -1.266078 1.321909 6 6 0 0.963590 1.205376 0.261329 7 1 0 0.803101 1.266076 1.321909 8 1 0 1.246092 2.139665 -0.187843 9 6 0 -1.408695 0.000001 0.287394 10 1 0 -1.777478 0.000001 1.297641 11 6 0 -0.967946 -1.201751 -0.264151 12 1 0 -1.246236 -2.139014 0.181390 13 1 0 -0.815985 -1.252469 -1.326397 14 6 0 -0.967944 1.201752 -0.264151 15 1 0 -0.815983 1.252470 -1.326396 16 1 0 -1.246233 2.139016 0.181390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5878937 4.0821634 2.4969801 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 232.2050509164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000430 0.000001 Ang= -0.05 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=4724636. 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) = -231.618229373 A.U. after 11 cycles NFock= 11 Conv=0.59D-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 -0.001464095 -0.007242052 -0.000000131 2 1 -0.001887804 0.000773747 -0.000000003 3 6 0.000801841 0.003674448 0.005419824 4 1 0.004288824 -0.000331354 0.000316177 5 1 0.000432271 0.000042703 0.000105225 6 6 0.000801872 0.003674389 -0.005419685 7 1 0.000432263 0.000042702 -0.000105226 8 1 0.004288819 -0.000331365 -0.000316185 9 6 0.001465775 0.004620595 0.000000130 10 1 -0.000079390 0.000160422 -0.000000001 11 6 0.000071515 -0.002937525 0.003422648 12 1 -0.004082079 0.000293787 0.000365500 13 1 -0.000529557 0.000101639 -0.000428959 14 6 0.000071383 -0.002937574 -0.003422753 15 1 -0.000529559 0.000101640 0.000428950 16 1 -0.004082080 0.000293798 -0.000365511 ------------------------------------------------------------------- Cartesian Forces: Max 0.007242052 RMS 0.002425307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006416718 RMS 0.001180211 Search for a saddle point. Step number 13 out of a maximum of 100 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 --- -0.04324 0.00718 0.01221 0.01461 0.02012 Eigenvalues --- 0.02474 0.02695 0.02745 0.03927 0.03931 Eigenvalues --- 0.04030 0.04440 0.04758 0.04950 0.04987 Eigenvalues --- 0.05172 0.05348 0.05903 0.06283 0.08867 Eigenvalues --- 0.09095 0.09276 0.10168 0.11026 0.12382 Eigenvalues --- 0.13430 0.16320 0.17808 0.19478 0.21534 Eigenvalues --- 0.28853 0.31220 0.34112 0.34240 0.34320 Eigenvalues --- 0.39632 0.39999 0.40025 0.40324 0.41132 Eigenvalues --- 0.41630 0.42493 Eigenvectors required to have negative eigenvalues: R10 R6 R3 R2 R14 1 -0.32368 0.32368 0.29624 -0.29624 0.29623 R13 D43 D50 D4 D11 1 -0.29623 -0.16803 -0.16803 -0.16763 -0.16763 RFO step: Lambda0=2.194425197D-14 Lambda=-3.22804893D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.695 Iteration 1 RMS(Cart)= 0.02258653 RMS(Int)= 0.00038617 Iteration 2 RMS(Cart)= 0.00035030 RMS(Int)= 0.00016325 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03223 -0.00032 0.00000 0.00038 0.00038 2.03261 R2 2.63905 -0.00642 0.00000 -0.02593 -0.02594 2.61311 R3 2.63905 -0.00642 0.00000 -0.02593 -0.02594 2.61312 R4 2.03043 0.00006 0.00000 0.00262 0.00273 2.03316 R5 2.03027 -0.00017 0.00000 0.00001 0.00001 2.03027 R6 3.78274 0.00080 0.00000 0.03415 0.03406 3.81680 R7 4.76122 0.00292 0.00000 0.18847 0.18845 4.94966 R8 2.03027 -0.00017 0.00000 0.00001 0.00001 2.03027 R9 2.03043 0.00006 0.00000 0.00262 0.00273 2.03316 R10 3.78274 0.00080 0.00000 0.03415 0.03406 3.81680 R11 4.76122 0.00292 0.00000 0.18847 0.18845 4.94966 R12 2.03231 -0.00010 0.00000 0.00066 0.00066 2.03297 R13 2.63389 -0.00432 0.00000 -0.01754 -0.01754 2.61636 R14 2.63389 -0.00432 0.00000 -0.01754 -0.01754 2.61636 R15 2.03039 -0.00011 0.00000 0.00280 0.00292 2.03331 R16 2.03005 -0.00003 0.00000 0.00004 0.00004 2.03009 R17 2.03005 -0.00003 0.00000 0.00004 0.00004 2.03009 R18 2.03039 -0.00011 0.00000 0.00280 0.00292 2.03331 A1 2.07536 -0.00027 0.00000 -0.01041 -0.01058 2.06477 A2 2.07536 -0.00027 0.00000 -0.01041 -0.01058 2.06477 A3 2.08285 0.00036 0.00000 0.01252 0.01251 2.09535 A4 2.09812 -0.00027 0.00000 -0.01865 -0.01898 2.07914 A5 2.07258 -0.00027 0.00000 -0.00063 -0.00065 2.07192 A6 1.77915 0.00041 0.00000 0.00209 0.00210 1.78125 A7 1.98540 0.00010 0.00000 0.00102 0.00073 1.98613 A8 1.71685 0.00035 0.00000 0.03515 0.03541 1.75226 A9 1.68616 0.00007 0.00000 -0.00171 -0.00184 1.68432 A10 1.24340 -0.00035 0.00000 -0.03802 -0.03811 1.20530 A11 2.07258 -0.00027 0.00000 -0.00063 -0.00065 2.07192 A12 2.09812 -0.00027 0.00000 -0.01865 -0.01898 2.07914 A13 1.77915 0.00041 0.00000 0.00209 0.00210 1.78125 A14 1.98540 0.00010 0.00000 0.00102 0.00073 1.98613 A15 1.68616 0.00007 0.00000 -0.00171 -0.00184 1.68432 A16 1.71685 0.00035 0.00000 0.03515 0.03541 1.75226 A17 1.24340 -0.00035 0.00000 -0.03802 -0.03811 1.20530 A18 2.07163 0.00007 0.00000 -0.00542 -0.00565 2.06598 A19 2.07163 0.00007 0.00000 -0.00542 -0.00565 2.06598 A20 2.07925 -0.00026 0.00000 0.02089 0.02085 2.10010 A21 1.77503 0.00003 0.00000 -0.00184 -0.00180 1.77323 A22 1.71074 0.00077 0.00000 0.03703 0.03731 1.74805 A23 1.69410 -0.00014 0.00000 -0.01111 -0.01123 1.68288 A24 2.10150 -0.00027 0.00000 -0.02273 -0.02294 2.07856 A25 2.06773 0.00003 0.00000 0.00844 0.00845 2.07617 A26 1.98831 -0.00010 0.00000 0.00202 0.00197 1.99028 A27 1.24849 -0.00064 0.00000 -0.03975 -0.03982 1.20867 A28 1.77503 0.00003 0.00000 -0.00184 -0.00180 1.77323 A29 1.69410 -0.00014 0.00000 -0.01111 -0.01123 1.68288 A30 1.71074 0.00077 0.00000 0.03703 0.03731 1.74805 A31 2.06773 0.00003 0.00000 0.00844 0.00845 2.07617 A32 2.10150 -0.00027 0.00000 -0.02273 -0.02294 2.07856 A33 1.98831 -0.00010 0.00000 0.00202 0.00197 1.99028 A34 1.24849 -0.00064 0.00000 -0.03975 -0.03982 1.20867 D1 0.26269 0.00107 0.00000 0.06403 0.06390 0.32659 D2 2.85170 0.00023 0.00000 0.02802 0.02815 2.87984 D3 -1.60783 0.00048 0.00000 0.02705 0.02702 -1.58081 D4 3.06766 0.00045 0.00000 0.03477 0.03450 3.10216 D5 -0.62652 -0.00039 0.00000 -0.00125 -0.00125 -0.62777 D6 1.19714 -0.00015 0.00000 -0.00221 -0.00238 1.19476 D7 -2.85170 -0.00023 0.00000 -0.02802 -0.02815 -2.87984 D8 -0.26269 -0.00107 0.00000 -0.06403 -0.06390 -0.32659 D9 1.60783 -0.00048 0.00000 -0.02705 -0.02702 1.58081 D10 0.62652 0.00039 0.00000 0.00125 0.00125 0.62777 D11 -3.06766 -0.00045 0.00000 -0.03477 -0.03450 -3.10216 D12 -1.19714 0.00015 0.00000 0.00221 0.00238 -1.19476 D13 -2.28668 -0.00044 0.00000 -0.01694 -0.01644 -2.30311 D14 1.38173 0.00047 0.00000 0.01749 0.01767 1.39940 D15 -0.38212 0.00019 0.00000 0.00239 0.00243 -0.37968 D16 -0.98410 0.00022 0.00000 0.01832 0.01835 -0.96575 D17 -3.13865 0.00024 0.00000 0.03048 0.03044 -3.10820 D18 1.12915 0.00022 0.00000 0.02322 0.02327 1.15243 D19 -3.13844 0.00026 0.00000 0.02529 0.02525 -3.11319 D20 0.99020 0.00028 0.00000 0.03745 0.03734 1.02754 D21 -1.02519 0.00025 0.00000 0.03019 0.03017 -0.99502 D22 1.13285 0.00007 0.00000 0.01767 0.01763 1.15048 D23 -1.02169 0.00009 0.00000 0.02983 0.02972 -0.99197 D24 -3.03708 0.00006 0.00000 0.02257 0.02255 -3.01453 D25 0.81049 -0.00005 0.00000 0.01032 0.01040 0.82089 D26 2.28668 0.00044 0.00000 0.01694 0.01644 2.30311 D27 -1.38173 -0.00047 0.00000 -0.01749 -0.01767 -1.39940 D28 0.38212 -0.00019 0.00000 -0.00239 -0.00243 0.37968 D29 0.98410 -0.00022 0.00000 -0.01832 -0.01835 0.96575 D30 -1.12915 -0.00022 0.00000 -0.02322 -0.02327 -1.15243 D31 3.13865 -0.00024 0.00000 -0.03048 -0.03044 3.10820 D32 -1.13285 -0.00007 0.00000 -0.01767 -0.01763 -1.15048 D33 3.03708 -0.00006 0.00000 -0.02257 -0.02255 3.01453 D34 1.02169 -0.00009 0.00000 -0.02983 -0.02972 0.99197 D35 3.13844 -0.00026 0.00000 -0.02529 -0.02525 3.11319 D36 1.02519 -0.00025 0.00000 -0.03019 -0.03017 0.99502 D37 -0.99020 -0.00028 0.00000 -0.03745 -0.03734 -1.02754 D38 -0.81049 0.00005 0.00000 -0.01032 -0.01040 -0.82089 D39 -1.55555 -0.00037 0.00000 -0.04111 -0.04116 -1.59671 D40 0.30605 0.00048 0.00000 -0.00594 -0.00602 0.30002 D41 2.89877 -0.00023 0.00000 -0.02974 -0.02964 2.86914 D42 1.21440 -0.00073 0.00000 -0.01278 -0.01296 1.20144 D43 3.07600 0.00012 0.00000 0.02239 0.02217 3.09817 D44 -0.61446 -0.00060 0.00000 -0.00141 -0.00144 -0.61590 D45 1.55555 0.00037 0.00000 0.04111 0.04116 1.59671 D46 -2.89877 0.00023 0.00000 0.02974 0.02964 -2.86914 D47 -0.30604 -0.00048 0.00000 0.00594 0.00602 -0.30002 D48 -1.21440 0.00073 0.00000 0.01278 0.01296 -1.20144 D49 0.61446 0.00060 0.00000 0.00141 0.00144 0.61590 D50 -3.07600 -0.00012 0.00000 -0.02239 -0.02218 -3.09817 D51 -0.38108 0.00010 0.00000 0.00225 0.00225 -0.37884 D52 -2.27777 -0.00036 0.00000 -0.01233 -0.01179 -2.28956 D53 1.38941 0.00029 0.00000 0.00811 0.00830 1.39771 D54 0.38108 -0.00010 0.00000 -0.00225 -0.00225 0.37884 D55 2.27777 0.00036 0.00000 0.01233 0.01179 2.28956 D56 -1.38941 -0.00029 0.00000 -0.00811 -0.00830 -1.39771 Item Value Threshold Converged? Maximum Force 0.006417 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.098462 0.001800 NO RMS Displacement 0.022679 0.001200 NO Predicted change in Energy=-1.664826D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438954 0.061966 0.000000 2 1 0 1.970518 0.997048 0.000000 3 6 0 0.925693 -0.400423 -1.197872 4 1 0 1.310946 -0.003484 -2.120688 5 1 0 0.613719 -1.426376 -1.263997 6 6 0 0.925693 -0.400424 1.197872 7 1 0 0.613719 -1.426377 1.263997 8 1 0 1.310946 -0.003484 2.120688 9 6 0 -1.434822 -0.063023 0.000000 10 1 0 -1.976058 -0.992763 0.000000 11 6 0 -0.927450 0.402883 -1.200996 12 1 0 -1.308302 -0.002250 -2.122167 13 1 0 -0.613902 1.428037 -1.270417 14 6 0 -0.927450 0.402883 1.200996 15 1 0 -0.613902 1.428037 1.270417 16 1 0 -1.308302 -0.002250 2.122167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075611 0.000000 3 C 1.382801 2.116479 0.000000 4 H 2.125555 2.435860 1.075904 0.000000 5 H 2.119873 3.051487 1.074374 1.801296 0.000000 6 C 1.382801 2.116479 2.395745 3.364346 2.685276 7 H 2.119874 3.051488 2.685276 3.737224 2.527995 8 H 2.125556 2.435861 3.364346 4.241376 3.737224 9 C 2.876493 3.566524 2.668477 3.469886 2.766395 10 H 3.574179 4.419819 3.194670 4.034896 2.914215 11 C 2.675534 3.192748 2.019764 2.453851 2.392772 12 H 3.472050 4.031482 2.450224 2.619249 2.541408 13 H 2.773865 2.911862 2.391419 2.545045 3.107213 14 C 2.675534 3.192748 3.135922 4.026057 3.434761 15 H 2.773865 2.911862 3.435997 4.153780 4.009737 16 H 3.472050 4.031482 4.021435 4.986209 4.145891 6 7 8 9 10 6 C 0.000000 7 H 1.074374 0.000000 8 H 1.075904 1.801296 0.000000 9 C 2.668477 2.766395 3.469886 0.000000 10 H 3.194670 2.914215 4.034896 1.075803 0.000000 11 C 3.135922 3.434761 4.026057 1.384517 2.118914 12 H 4.021435 4.145891 4.986209 2.126804 2.435283 13 H 3.435997 4.009737 4.153780 2.123942 3.054456 14 C 2.019764 2.392772 2.453851 1.384517 2.118914 15 H 2.391419 3.107213 2.545045 2.123942 3.054456 16 H 2.450224 2.541408 2.619249 2.126804 2.435284 11 12 13 14 15 11 C 0.000000 12 H 1.075982 0.000000 13 H 1.074278 1.803716 0.000000 14 C 2.401992 3.369361 2.693907 0.000000 15 H 2.693907 3.746671 2.540835 1.074278 0.000000 16 H 3.369361 4.244334 3.746671 1.075982 1.803716 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 1.413053 0.000001 -0.278324 2 1 0 1.797174 0.000002 -1.283007 3 6 0 0.975579 -1.197871 0.256332 4 1 0 1.296411 -2.120686 -0.194278 5 1 0 0.822260 -1.263996 1.317652 6 6 0 0.975576 1.197874 0.256332 7 1 0 0.822257 1.263999 1.317652 8 1 0 1.296406 2.120690 -0.194278 9 6 0 -1.408815 -0.000002 0.279594 10 1 0 -1.803304 -0.000002 1.280459 11 6 0 -0.977691 -1.200997 -0.257647 12 1 0 -1.292931 -2.122169 0.200397 13 1 0 -0.822695 -1.270419 -1.318416 14 6 0 -0.977694 1.200995 -0.257647 15 1 0 -0.822698 1.270416 -1.318416 16 1 0 -1.292937 2.122166 0.200396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6295861 4.0402186 2.4862874 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 232.3337228919 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001424 -0.000001 Ang= 0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619149487 A.U. after 11 cycles NFock= 11 Conv=0.75D-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 0.002000394 0.004267224 0.000000598 2 1 0.000543676 0.000007070 0.000000010 3 6 -0.000524596 -0.002194194 -0.006459451 4 1 -0.000041288 -0.000084457 -0.000226601 5 1 -0.000164480 0.000069441 -0.000365116 6 6 -0.000524483 -0.002193941 0.006458866 7 1 -0.000164442 0.000069437 0.000365095 8 1 -0.000041246 -0.000084441 0.000226611 9 6 -0.003527850 -0.001167216 -0.000000252 10 1 0.000406373 -0.000214864 0.000000003 11 6 0.001507133 0.000222724 -0.004047593 12 1 -0.000332842 0.000599296 -0.000079097 13 1 -0.000155408 -0.000059094 -0.000237129 14 6 0.001507331 0.000222825 0.004047804 15 1 -0.000155414 -0.000059088 0.000237135 16 1 -0.000332857 0.000599276 0.000079117 ------------------------------------------------------------------- Cartesian Forces: Max 0.006459451 RMS 0.001877092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006907338 RMS 0.001189334 Search for a saddle point. Step number 14 out of a maximum of 100 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 --- -0.04311 0.00851 0.01233 0.01542 0.02007 Eigenvalues --- 0.02452 0.02688 0.02731 0.03877 0.03906 Eigenvalues --- 0.03998 0.04413 0.04714 0.04907 0.04972 Eigenvalues --- 0.05142 0.05315 0.05886 0.06253 0.08811 Eigenvalues --- 0.09061 0.09260 0.10128 0.11029 0.12311 Eigenvalues --- 0.13371 0.16274 0.17762 0.19468 0.21628 Eigenvalues --- 0.28780 0.31114 0.33969 0.33997 0.34259 Eigenvalues --- 0.39827 0.40000 0.40025 0.40324 0.41314 Eigenvalues --- 0.41632 0.43812 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R13 R3 1 0.32429 -0.32428 -0.29700 0.29700 -0.29698 R2 D43 D50 D4 D11 1 0.29698 0.16661 0.16661 0.16651 0.16651 RFO step: Lambda0=1.725668219D-13 Lambda=-5.58154337D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01014054 RMS(Int)= 0.00008723 Iteration 2 RMS(Cart)= 0.00007674 RMS(Int)= 0.00004364 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03261 0.00027 0.00000 0.00091 0.00091 2.03352 R2 2.61311 0.00691 0.00000 0.01960 0.01962 2.63273 R3 2.61312 0.00691 0.00000 0.01960 0.01962 2.63273 R4 2.03316 0.00000 0.00000 0.00126 0.00127 2.03443 R5 2.03027 0.00000 0.00000 -0.00050 -0.00050 2.02978 R6 3.81680 0.00027 0.00000 0.00674 0.00677 3.82357 R7 4.94966 0.00024 0.00000 0.06067 0.06065 5.01031 R8 2.03027 0.00000 0.00000 -0.00050 -0.00050 2.02978 R9 2.03316 0.00000 0.00000 0.00126 0.00127 2.03443 R10 3.81680 0.00027 0.00000 0.00674 0.00676 3.82357 R11 4.94966 0.00024 0.00000 0.06067 0.06065 5.01031 R12 2.03297 -0.00002 0.00000 -0.00035 -0.00035 2.03262 R13 2.61636 0.00498 0.00000 0.01334 0.01332 2.62968 R14 2.61636 0.00498 0.00000 0.01334 0.01332 2.62968 R15 2.03331 0.00000 0.00000 0.00007 0.00009 2.03340 R16 2.03009 -0.00009 0.00000 -0.00008 -0.00008 2.03002 R17 2.03009 -0.00009 0.00000 -0.00007 -0.00007 2.03002 R18 2.03331 0.00000 0.00000 0.00007 0.00009 2.03340 A1 2.06477 -0.00029 0.00000 -0.00442 -0.00449 2.06028 A2 2.06477 -0.00029 0.00000 -0.00442 -0.00449 2.06029 A3 2.09535 0.00070 0.00000 0.01422 0.01422 2.10957 A4 2.07914 0.00052 0.00000 -0.00433 -0.00432 2.07482 A5 2.07192 -0.00001 0.00000 0.00568 0.00565 2.07757 A6 1.78125 -0.00066 0.00000 -0.00882 -0.00877 1.77247 A7 1.98613 -0.00024 0.00000 0.00182 0.00183 1.98796 A8 1.75226 0.00016 0.00000 0.00985 0.00985 1.76212 A9 1.68432 0.00002 0.00000 -0.00612 -0.00613 1.67819 A10 1.20530 -0.00006 0.00000 -0.01090 -0.01090 1.19440 A11 2.07192 -0.00001 0.00000 0.00568 0.00565 2.07757 A12 2.07914 0.00052 0.00000 -0.00433 -0.00432 2.07482 A13 1.78125 -0.00066 0.00000 -0.00882 -0.00877 1.77248 A14 1.98613 -0.00024 0.00000 0.00182 0.00183 1.98796 A15 1.68432 0.00002 0.00000 -0.00612 -0.00613 1.67819 A16 1.75226 0.00016 0.00000 0.00985 0.00985 1.76212 A17 1.20530 -0.00006 0.00000 -0.01090 -0.01090 1.19440 A18 2.06598 -0.00034 0.00000 -0.00194 -0.00194 2.06403 A19 2.06598 -0.00034 0.00000 -0.00194 -0.00194 2.06403 A20 2.10010 0.00070 0.00000 0.00135 0.00133 2.10142 A21 1.77323 0.00030 0.00000 0.00715 0.00715 1.78037 A22 1.74805 -0.00009 0.00000 0.01646 0.01652 1.76457 A23 1.68288 0.00003 0.00000 0.00355 0.00359 1.68646 A24 2.07856 0.00033 0.00000 -0.00674 -0.00692 2.07164 A25 2.07617 -0.00030 0.00000 -0.00212 -0.00222 2.07395 A26 1.99028 -0.00017 0.00000 -0.00598 -0.00612 1.98417 A27 1.20867 0.00014 0.00000 -0.01591 -0.01593 1.19274 A28 1.77323 0.00030 0.00000 0.00715 0.00715 1.78037 A29 1.68288 0.00003 0.00000 0.00355 0.00359 1.68646 A30 1.74805 -0.00009 0.00000 0.01646 0.01652 1.76457 A31 2.07617 -0.00030 0.00000 -0.00212 -0.00222 2.07395 A32 2.07856 0.00033 0.00000 -0.00674 -0.00692 2.07164 A33 1.99028 -0.00017 0.00000 -0.00598 -0.00612 1.98417 A34 1.20867 0.00014 0.00000 -0.01591 -0.01593 1.19274 D1 0.32659 -0.00030 0.00000 -0.00818 -0.00817 0.31842 D2 2.87984 0.00011 0.00000 -0.00177 -0.00177 2.87808 D3 -1.58081 -0.00028 0.00000 -0.01251 -0.01255 -1.59336 D4 3.10216 -0.00002 0.00000 0.00704 0.00708 3.10924 D5 -0.62777 0.00039 0.00000 0.01345 0.01348 -0.61429 D6 1.19476 0.00001 0.00000 0.00271 0.00269 1.19745 D7 -2.87984 -0.00011 0.00000 0.00178 0.00177 -2.87808 D8 -0.32659 0.00030 0.00000 0.00818 0.00816 -0.31842 D9 1.58081 0.00028 0.00000 0.01251 0.01255 1.59336 D10 0.62777 -0.00039 0.00000 -0.01345 -0.01348 0.61429 D11 -3.10216 0.00002 0.00000 -0.00705 -0.00708 -3.10924 D12 -1.19476 -0.00001 0.00000 -0.00271 -0.00269 -1.19745 D13 -2.30311 0.00053 0.00000 0.00768 0.00768 -2.29543 D14 1.39940 0.00008 0.00000 0.00019 0.00023 1.39963 D15 -0.37968 0.00005 0.00000 0.00176 0.00179 -0.37789 D16 -0.96575 0.00063 0.00000 0.00786 0.00787 -0.95788 D17 -3.10820 0.00021 0.00000 0.00674 0.00670 -3.10150 D18 1.15243 0.00039 0.00000 0.00856 0.00852 1.16095 D19 -3.11319 0.00024 0.00000 0.01202 0.01205 -3.10114 D20 1.02754 -0.00018 0.00000 0.01090 0.01088 1.03843 D21 -0.99502 0.00000 0.00000 0.01272 0.01270 -0.98231 D22 1.15048 0.00045 0.00000 0.00959 0.00965 1.16013 D23 -0.99197 0.00003 0.00000 0.00847 0.00848 -0.98349 D24 -3.01453 0.00022 0.00000 0.01029 0.01030 -3.00423 D25 0.82089 -0.00014 0.00000 0.00165 0.00166 0.82255 D26 2.30311 -0.00053 0.00000 -0.00767 -0.00768 2.29543 D27 -1.39940 -0.00008 0.00000 -0.00019 -0.00023 -1.39963 D28 0.37968 -0.00005 0.00000 -0.00176 -0.00179 0.37789 D29 0.96575 -0.00063 0.00000 -0.00786 -0.00787 0.95788 D30 -1.15243 -0.00039 0.00000 -0.00856 -0.00852 -1.16095 D31 3.10820 -0.00021 0.00000 -0.00675 -0.00670 3.10150 D32 -1.15048 -0.00045 0.00000 -0.00959 -0.00965 -1.16013 D33 3.01453 -0.00022 0.00000 -0.01029 -0.01030 3.00423 D34 0.99197 -0.00003 0.00000 -0.00847 -0.00848 0.98349 D35 3.11319 -0.00024 0.00000 -0.01202 -0.01205 3.10114 D36 0.99502 0.00000 0.00000 -0.01272 -0.01270 0.98231 D37 -1.02754 0.00018 0.00000 -0.01090 -0.01089 -1.03843 D38 -0.82089 0.00014 0.00000 -0.00165 -0.00166 -0.82255 D39 -1.59671 0.00009 0.00000 0.00200 0.00202 -1.59469 D40 0.30002 0.00030 0.00000 0.02396 0.02392 0.32395 D41 2.86914 -0.00002 0.00000 -0.00594 -0.00593 2.86321 D42 1.20144 0.00007 0.00000 -0.00658 -0.00657 1.19488 D43 3.09817 0.00028 0.00000 0.01537 0.01534 3.11351 D44 -0.61590 -0.00004 0.00000 -0.01452 -0.01451 -0.63041 D45 1.59671 -0.00009 0.00000 -0.00200 -0.00202 1.59469 D46 -2.86914 0.00002 0.00000 0.00595 0.00593 -2.86321 D47 -0.30002 -0.00030 0.00000 -0.02396 -0.02393 -0.32395 D48 -1.20144 -0.00007 0.00000 0.00658 0.00657 -1.19488 D49 0.61590 0.00004 0.00000 0.01453 0.01452 0.63041 D50 -3.09817 -0.00028 0.00000 -0.01538 -0.01534 -3.11351 D51 -0.37884 0.00010 0.00000 0.00033 0.00029 -0.37854 D52 -2.28956 -0.00033 0.00000 -0.01646 -0.01641 -2.30597 D53 1.39771 0.00004 0.00000 0.01080 0.01073 1.40844 D54 0.37884 -0.00010 0.00000 -0.00033 -0.00029 0.37854 D55 2.28956 0.00033 0.00000 0.01646 0.01641 2.30597 D56 -1.39771 -0.00004 0.00000 -0.01080 -0.01073 -1.40844 Item Value Threshold Converged? Maximum Force 0.006907 0.000450 NO RMS Force 0.001189 0.000300 NO Maximum Displacement 0.042664 0.001800 NO RMS Displacement 0.010144 0.001200 NO Predicted change in Energy=-2.838435D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438563 0.061302 0.000001 2 1 0 1.974944 0.994183 0.000000 3 6 0 0.931324 -0.402647 -1.211783 4 1 0 1.326165 -0.000175 -2.128915 5 1 0 0.614295 -1.426177 -1.286574 6 6 0 0.931324 -0.402646 1.211783 7 1 0 0.614295 -1.426177 1.286573 8 1 0 1.326166 -0.000175 2.128915 9 6 0 -1.439053 -0.063794 0.000000 10 1 0 -1.980258 -0.993334 0.000000 11 6 0 -0.926032 0.399932 -1.207570 12 1 0 -1.325172 0.003425 -2.124800 13 1 0 -0.617679 1.426462 -1.279281 14 6 0 -0.926032 0.399932 1.207570 15 1 0 -0.617679 1.426462 1.279281 16 1 0 -1.325172 0.003425 2.124800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076091 0.000000 3 C 1.393183 2.123369 0.000000 4 H 2.132767 2.437610 1.076575 0.000000 5 H 2.132437 3.060193 1.074112 1.802715 0.000000 6 C 1.393182 2.123368 2.423567 3.387942 2.718439 7 H 2.132435 3.060192 2.718439 3.769059 2.573147 8 H 2.132766 2.437609 3.387942 4.257831 3.769060 9 C 2.880334 3.574170 2.683641 3.490381 2.779856 10 H 3.577792 4.426494 3.208527 4.055993 2.928196 11 C 2.676604 3.197972 2.023345 2.466041 2.390298 12 H 3.486597 4.048103 2.467847 2.651343 2.551061 13 H 2.779992 2.923203 2.397833 2.556501 3.107308 14 C 2.676603 3.197971 3.153915 4.045320 3.453699 15 H 2.779992 2.923203 3.456943 4.174880 4.029755 16 H 3.486596 4.048103 4.048389 5.012354 4.176453 6 7 8 9 10 6 C 0.000000 7 H 1.074112 0.000000 8 H 1.076575 1.802715 0.000000 9 C 2.683641 2.779856 3.490382 0.000000 10 H 3.208527 2.928197 4.055994 1.075615 0.000000 11 C 3.153914 3.453699 4.045321 1.391566 2.123866 12 H 4.048389 4.176453 5.012354 2.128910 2.436686 13 H 3.456942 4.029754 4.174880 2.128867 3.057547 14 C 2.023344 2.390298 2.466041 1.391567 2.123867 15 H 2.397833 3.107308 2.556502 2.128868 3.057547 16 H 2.467847 2.551062 2.651343 2.128911 2.436687 11 12 13 14 15 11 C 0.000000 12 H 1.076030 0.000000 13 H 1.074238 1.800134 0.000000 14 C 2.415140 3.379530 2.708002 0.000000 15 H 2.708002 3.756774 2.558562 1.074238 0.000000 16 H 3.379529 4.249599 3.756773 1.076030 1.800134 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 1.411765 -0.000004 -0.277654 2 1 0 1.801737 -0.000005 -1.280596 3 6 0 0.980071 -1.211787 0.257307 4 1 0 1.309885 -2.128920 -0.199972 5 1 0 0.820589 -1.286577 1.316877 6 6 0 0.980079 1.211780 0.257307 7 1 0 0.820598 1.286570 1.316877 8 1 0 1.309900 2.128911 -0.199971 9 6 0 -1.414303 0.000004 0.278819 10 1 0 -1.809547 0.000005 1.279184 11 6 0 -0.976868 -1.207567 -0.256792 12 1 0 -1.311834 -2.124796 0.195236 13 1 0 -0.826414 -1.279278 -1.318021 14 6 0 -0.976859 1.207574 -0.256791 15 1 0 -0.826406 1.279284 -1.318021 16 1 0 -1.311820 2.124804 0.195237 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5703339 4.0239063 2.4624204 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 231.3853011293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000224 0.000002 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=4724635. 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) = -231.619228251 A.U. after 11 cycles NFock= 11 Conv=0.31D-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 -0.001218779 -0.002601477 -0.000001196 2 1 0.000109628 -0.000306769 -0.000000004 3 6 -0.000070302 0.001648661 0.003813030 4 1 -0.000535168 0.000019208 0.000393636 5 1 0.000556350 -0.000134421 0.000203618 6 6 -0.000070870 0.001648155 -0.003811960 7 1 0.000556290 -0.000134417 -0.000203561 8 1 -0.000535228 0.000019253 -0.000393589 9 6 0.002287756 0.001724704 0.000000766 10 1 0.000010596 -0.000084584 0.000000008 11 6 -0.001729681 -0.000411412 0.001417909 12 1 0.000759618 -0.000370265 -0.000322369 13 1 0.000424994 -0.000117305 0.000181837 14 6 -0.001729783 -0.000411729 -0.001418680 15 1 0.000424973 -0.000117314 -0.000181839 16 1 0.000759606 -0.000370289 0.000322395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003813030 RMS 0.001165010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004032845 RMS 0.000675601 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04306 0.00076 0.01226 0.01541 0.02123 Eigenvalues --- 0.02442 0.02686 0.02758 0.03858 0.03909 Eigenvalues --- 0.03982 0.04409 0.04699 0.04907 0.04968 Eigenvalues --- 0.05163 0.05304 0.05879 0.06257 0.08795 Eigenvalues --- 0.09051 0.09254 0.10135 0.11034 0.12533 Eigenvalues --- 0.13348 0.16277 0.17746 0.19464 0.21724 Eigenvalues --- 0.28856 0.31078 0.33865 0.33908 0.34414 Eigenvalues --- 0.39931 0.40003 0.40025 0.40324 0.41400 Eigenvalues --- 0.41636 0.46396 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R3 R13 1 0.32463 -0.32462 -0.29738 0.29738 -0.29737 R14 D11 D4 D50 D43 1 0.29737 -0.16614 -0.16614 -0.16587 -0.16587 RFO step: Lambda0=6.805007946D-13 Lambda=-2.17101017D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01492552 RMS(Int)= 0.00018839 Iteration 2 RMS(Cart)= 0.00017576 RMS(Int)= 0.00008948 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03352 -0.00021 0.00000 -0.00057 -0.00057 2.03295 R2 2.63273 -0.00403 0.00000 0.00030 0.00032 2.63306 R3 2.63273 -0.00403 0.00000 0.00030 0.00032 2.63306 R4 2.03443 -0.00024 0.00000 -0.00260 -0.00254 2.03189 R5 2.02978 -0.00005 0.00000 0.00037 0.00037 2.03015 R6 3.82357 -0.00013 0.00000 -0.02264 -0.02269 3.80088 R7 5.01031 -0.00048 0.00000 -0.12908 -0.12912 4.88119 R8 2.02978 -0.00005 0.00000 0.00037 0.00037 2.03015 R9 2.03443 -0.00024 0.00000 -0.00260 -0.00254 2.03189 R10 3.82357 -0.00013 0.00000 -0.02264 -0.02269 3.80088 R11 5.01031 -0.00048 0.00000 -0.12908 -0.12912 4.88119 R12 2.03262 0.00007 0.00000 -0.00032 -0.00032 2.03230 R13 2.62968 -0.00229 0.00000 0.00050 0.00047 2.63015 R14 2.62968 -0.00229 0.00000 0.00051 0.00048 2.63016 R15 2.03340 0.00018 0.00000 -0.00377 -0.00367 2.02973 R16 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R17 2.03002 0.00000 0.00000 0.00002 0.00002 2.03003 R18 2.03340 0.00018 0.00000 -0.00377 -0.00367 2.02973 A1 2.06028 0.00025 0.00000 0.00340 0.00327 2.06355 A2 2.06029 0.00025 0.00000 0.00340 0.00327 2.06355 A3 2.10957 -0.00051 0.00000 -0.01411 -0.01415 2.09542 A4 2.07482 -0.00028 0.00000 0.01717 0.01715 2.09197 A5 2.07757 -0.00018 0.00000 -0.00855 -0.00854 2.06903 A6 1.77247 0.00065 0.00000 0.00509 0.00519 1.77766 A7 1.98796 0.00016 0.00000 -0.00571 -0.00567 1.98230 A8 1.76212 -0.00029 0.00000 -0.02046 -0.02039 1.74172 A9 1.67819 0.00017 0.00000 0.00892 0.00880 1.68698 A10 1.19440 0.00029 0.00000 0.02493 0.02492 1.21933 A11 2.07757 -0.00018 0.00000 -0.00855 -0.00854 2.06903 A12 2.07482 -0.00028 0.00000 0.01717 0.01715 2.09197 A13 1.77248 0.00065 0.00000 0.00509 0.00519 1.77766 A14 1.98796 0.00016 0.00000 -0.00571 -0.00567 1.98230 A15 1.67819 0.00017 0.00000 0.00892 0.00880 1.68698 A16 1.76212 -0.00029 0.00000 -0.02046 -0.02039 1.74172 A17 1.19440 0.00029 0.00000 0.02493 0.02492 1.21932 A18 2.06403 -0.00013 0.00000 0.00475 0.00474 2.06878 A19 2.06403 -0.00013 0.00000 0.00475 0.00474 2.06878 A20 2.10142 0.00021 0.00000 -0.01212 -0.01217 2.08925 A21 1.78037 -0.00048 0.00000 -0.00168 -0.00168 1.77869 A22 1.76457 0.00009 0.00000 -0.02733 -0.02716 1.73741 A23 1.68646 -0.00015 0.00000 0.00300 0.00296 1.68943 A24 2.07164 0.00018 0.00000 0.01574 0.01556 2.08719 A25 2.07395 0.00010 0.00000 -0.00369 -0.00373 2.07022 A26 1.98417 0.00004 0.00000 0.00246 0.00235 1.98651 A27 1.19274 -0.00015 0.00000 0.03082 0.03081 1.22355 A28 1.78037 -0.00048 0.00000 -0.00168 -0.00168 1.77869 A29 1.68646 -0.00015 0.00000 0.00300 0.00296 1.68943 A30 1.76457 0.00009 0.00000 -0.02733 -0.02716 1.73741 A31 2.07395 0.00010 0.00000 -0.00369 -0.00373 2.07022 A32 2.07164 0.00018 0.00000 0.01574 0.01556 2.08719 A33 1.98417 0.00004 0.00000 0.00246 0.00235 1.98651 A34 1.19274 -0.00015 0.00000 0.03082 0.03081 1.22355 D1 0.31842 0.00009 0.00000 0.00535 0.00536 0.32378 D2 2.87808 -0.00041 0.00000 0.00890 0.00896 2.88703 D3 -1.59336 0.00013 0.00000 0.01975 0.01966 -1.57370 D4 3.10924 0.00007 0.00000 -0.01723 -0.01726 3.09198 D5 -0.61429 -0.00043 0.00000 -0.01368 -0.01366 -0.62795 D6 1.19745 0.00011 0.00000 -0.00282 -0.00295 1.19450 D7 -2.87808 0.00041 0.00000 -0.00890 -0.00896 -2.88703 D8 -0.31842 -0.00009 0.00000 -0.00535 -0.00536 -0.32378 D9 1.59336 -0.00013 0.00000 -0.01975 -0.01966 1.57370 D10 0.61429 0.00043 0.00000 0.01368 0.01366 0.62795 D11 -3.10924 -0.00007 0.00000 0.01723 0.01726 -3.09198 D12 -1.19745 -0.00011 0.00000 0.00282 0.00295 -1.19450 D13 -2.29543 -0.00051 0.00000 0.00009 0.00036 -2.29507 D14 1.39963 0.00006 0.00000 -0.00187 -0.00167 1.39796 D15 -0.37789 -0.00003 0.00000 -0.00021 -0.00006 -0.37795 D16 -0.95788 -0.00010 0.00000 -0.01304 -0.01303 -0.97091 D17 -3.10150 -0.00015 0.00000 -0.01916 -0.01919 -3.12070 D18 1.16095 -0.00017 0.00000 -0.01643 -0.01647 1.14447 D19 -3.10114 0.00008 0.00000 -0.02595 -0.02592 -3.12706 D20 1.03843 0.00003 0.00000 -0.03207 -0.03208 1.00634 D21 -0.98231 0.00001 0.00000 -0.02934 -0.02936 -1.01167 D22 1.16013 -0.00007 0.00000 -0.01803 -0.01796 1.14217 D23 -0.98349 -0.00012 0.00000 -0.02415 -0.02413 -1.00762 D24 -3.00423 -0.00014 0.00000 -0.02142 -0.02140 -3.02563 D25 0.82255 0.00007 0.00000 -0.01274 -0.01271 0.80984 D26 2.29543 0.00051 0.00000 -0.00009 -0.00036 2.29507 D27 -1.39963 -0.00006 0.00000 0.00187 0.00167 -1.39796 D28 0.37789 0.00003 0.00000 0.00021 0.00006 0.37795 D29 0.95788 0.00010 0.00000 0.01304 0.01303 0.97091 D30 -1.16095 0.00017 0.00000 0.01643 0.01647 -1.14447 D31 3.10150 0.00015 0.00000 0.01916 0.01919 3.12070 D32 -1.16013 0.00007 0.00000 0.01803 0.01796 -1.14217 D33 3.00423 0.00014 0.00000 0.02142 0.02141 3.02564 D34 0.98349 0.00012 0.00000 0.02415 0.02413 1.00762 D35 3.10114 -0.00008 0.00000 0.02595 0.02592 3.12706 D36 0.98231 -0.00001 0.00000 0.02934 0.02936 1.01167 D37 -1.03843 -0.00003 0.00000 0.03207 0.03208 -1.00634 D38 -0.82255 -0.00007 0.00000 0.01274 0.01271 -0.80984 D39 -1.59469 -0.00010 0.00000 0.01535 0.01535 -1.57935 D40 0.32395 -0.00023 0.00000 -0.01232 -0.01237 0.31157 D41 2.86321 0.00035 0.00000 0.01414 0.01419 2.87740 D42 1.19488 -0.00031 0.00000 0.00807 0.00799 1.20287 D43 3.11351 -0.00044 0.00000 -0.01960 -0.01973 3.09379 D44 -0.63041 0.00014 0.00000 0.00686 0.00684 -0.62357 D45 1.59469 0.00010 0.00000 -0.01535 -0.01535 1.57935 D46 -2.86321 -0.00035 0.00000 -0.01414 -0.01419 -2.87740 D47 -0.32395 0.00023 0.00000 0.01232 0.01237 -0.31157 D48 -1.19488 0.00031 0.00000 -0.00807 -0.00799 -1.20287 D49 0.63041 -0.00014 0.00000 -0.00686 -0.00684 0.62357 D50 -3.11351 0.00044 0.00000 0.01960 0.01973 -3.09379 D51 -0.37854 -0.00004 0.00000 0.00107 0.00107 -0.37747 D52 -2.30597 0.00040 0.00000 0.01456 0.01485 -2.29112 D53 1.40844 -0.00016 0.00000 -0.00825 -0.00821 1.40022 D54 0.37854 0.00004 0.00000 -0.00107 -0.00107 0.37747 D55 2.30597 -0.00040 0.00000 -0.01456 -0.01485 2.29112 D56 -1.40844 0.00016 0.00000 0.00825 0.00821 -1.40023 Item Value Threshold Converged? Maximum Force 0.004033 0.000450 NO RMS Force 0.000676 0.000300 NO Maximum Displacement 0.065296 0.001800 NO RMS Displacement 0.014913 0.001200 NO Predicted change in Energy=-1.143777D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439791 0.064170 0.000001 2 1 0 1.965911 1.002532 0.000000 3 6 0 0.922317 -0.401359 -1.207038 4 1 0 1.292364 -0.006251 -2.136058 5 1 0 0.610626 -1.427511 -1.270273 6 6 0 0.922316 -0.401358 1.207038 7 1 0 0.610626 -1.427511 1.270272 8 1 0 1.292365 -0.006252 2.136058 9 6 0 -1.437872 -0.068454 -0.000001 10 1 0 -1.969733 -1.003181 -0.000001 11 6 0 -0.921378 0.402549 -1.203556 12 1 0 -1.290619 0.005423 -2.130712 13 1 0 -0.612359 1.429615 -1.263961 14 6 0 -0.921377 0.402549 1.203557 15 1 0 -0.612359 1.429615 1.263962 16 1 0 -1.290618 0.005424 2.130712 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075791 0.000000 3 C 1.393355 2.125309 0.000000 4 H 2.142298 2.456431 1.075232 0.000000 5 H 2.127492 3.058676 1.074308 1.798424 0.000000 6 C 1.393354 2.125308 2.414075 3.386640 2.699483 7 H 2.127490 3.058675 2.699482 3.753375 2.540545 8 H 2.142296 2.456430 3.386640 4.272115 3.753376 9 C 2.880717 3.568298 2.671751 3.467102 2.767123 10 H 3.572686 4.417259 3.191093 4.024659 2.907215 11 C 2.671735 3.185116 2.011341 2.436665 2.387594 12 H 3.463888 4.017355 2.432227 2.583015 2.531479 13 H 2.770083 2.903011 2.389756 2.539731 3.107877 14 C 2.671734 3.185115 3.139497 4.027504 3.437439 15 H 2.770082 2.903011 3.437082 4.153289 4.010138 16 H 3.463887 4.017355 4.025311 4.987711 4.151473 6 7 8 9 10 6 C 0.000000 7 H 1.074308 0.000000 8 H 1.075232 1.798424 0.000000 9 C 2.671752 2.767124 3.467104 0.000000 10 H 3.191094 2.907216 4.024661 1.075448 0.000000 11 C 3.139496 3.437438 4.027505 1.391817 2.126891 12 H 4.025311 4.151473 4.987711 2.137070 2.453244 13 H 3.437081 4.010137 4.153290 2.126800 3.059175 14 C 2.011339 2.387594 2.436664 1.391820 2.126894 15 H 2.389756 3.107877 2.539732 2.126802 3.059177 16 H 2.432227 2.531480 2.583015 2.137073 2.453247 11 12 13 14 15 11 C 0.000000 12 H 1.074088 0.000000 13 H 1.074247 1.799893 0.000000 14 C 2.407113 3.378076 2.690539 0.000000 15 H 2.690539 3.743283 2.527922 1.074247 0.000000 16 H 3.378075 4.261424 3.743282 1.074088 1.799893 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 1.413329 -0.000011 -0.280099 2 1 0 1.792355 -0.000015 -1.286908 3 6 0 0.971735 -1.207046 0.257953 4 1 0 1.278150 -2.136069 -0.188309 5 1 0 0.817901 -1.270281 1.319309 6 6 0 0.971756 1.207029 0.257954 7 1 0 0.817924 1.270264 1.319309 8 1 0 1.278188 2.136047 -0.188307 9 6 0 -1.411666 0.000011 0.283761 10 1 0 -1.796914 0.000014 1.287839 11 6 0 -0.971886 -1.203547 -0.259557 12 1 0 -1.277215 -2.130701 0.188579 13 1 0 -0.820832 -1.263953 -1.321414 14 6 0 -0.971863 1.203565 -0.259556 15 1 0 -0.820809 1.263969 -1.321413 16 1 0 -1.277178 2.130723 0.188580 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5873153 4.0550975 2.4826592 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 231.9329813339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000097 0.000003 Ang= -0.01 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=4724663. 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) = -231.619099451 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 -0.001919698 -0.001141381 -0.000001797 2 1 0.000420074 -0.000222544 -0.000000007 3 6 0.000243531 0.000407505 0.003528146 4 1 0.001790890 0.000634136 0.000514030 5 1 0.000085068 -0.000152268 -0.000048313 6 6 0.000242185 0.000406863 -0.003526575 7 1 0.000085064 -0.000152282 0.000048402 8 1 0.001790866 0.000634198 -0.000513948 9 6 0.001454244 0.002644510 0.000002170 10 1 0.000095763 -0.000088940 0.000000037 11 6 -0.000172923 -0.001220941 0.002208889 12 1 -0.001965209 -0.000291506 -0.000654920 13 1 -0.000005677 0.000028076 -0.000177627 14 6 -0.000173043 -0.001221939 -0.002211020 15 1 -0.000005822 0.000028076 0.000177580 16 1 -0.001965313 -0.000291565 0.000654951 ------------------------------------------------------------------- Cartesian Forces: Max 0.003528146 RMS 0.001199954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003522622 RMS 0.000647841 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04314 0.00874 0.01283 0.01441 0.02133 Eigenvalues --- 0.02457 0.02691 0.02738 0.03892 0.03934 Eigenvalues --- 0.04004 0.04419 0.04725 0.04975 0.04975 Eigenvalues --- 0.05207 0.05323 0.05890 0.06322 0.08826 Eigenvalues --- 0.09093 0.09258 0.10170 0.11017 0.12782 Eigenvalues --- 0.13383 0.16325 0.17772 0.19470 0.21959 Eigenvalues --- 0.28990 0.31153 0.34059 0.34142 0.34615 Eigenvalues --- 0.39998 0.40004 0.40025 0.40324 0.41440 Eigenvalues --- 0.41640 0.48309 Eigenvectors required to have negative eigenvalues: R6 R10 R13 R14 R2 1 -0.32415 0.32414 0.29685 -0.29685 0.29683 R3 D4 D11 D50 D43 1 -0.29683 0.16701 0.16701 0.16701 0.16701 RFO step: Lambda0=3.436834151D-13 Lambda=-4.46086562D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01068874 RMS(Int)= 0.00008992 Iteration 2 RMS(Cart)= 0.00008263 RMS(Int)= 0.00004605 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004605 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00001 0.00000 0.00004 0.00004 2.03299 R2 2.63306 -0.00352 0.00000 -0.00892 -0.00893 2.62413 R3 2.63306 -0.00352 0.00000 -0.00892 -0.00892 2.62414 R4 2.03189 0.00006 0.00000 0.00110 0.00112 2.03301 R5 2.03015 0.00012 0.00000 -0.00007 -0.00007 2.03008 R6 3.80088 0.00009 0.00000 0.01862 0.01858 3.81946 R7 4.88119 0.00124 0.00000 0.08896 0.08895 4.97014 R8 2.03015 0.00012 0.00000 -0.00007 -0.00007 2.03008 R9 2.03189 0.00006 0.00000 0.00110 0.00112 2.03302 R10 3.80088 0.00009 0.00000 0.01862 0.01858 3.81946 R11 4.88119 0.00124 0.00000 0.08896 0.08895 4.97014 R12 2.03230 0.00003 0.00000 0.00063 0.00063 2.03293 R13 2.63015 -0.00235 0.00000 -0.00499 -0.00498 2.62517 R14 2.63016 -0.00236 0.00000 -0.00500 -0.00499 2.62516 R15 2.02973 0.00074 0.00000 0.00430 0.00436 2.03409 R16 2.03003 0.00004 0.00000 0.00006 0.00006 2.03009 R17 2.03003 0.00004 0.00000 0.00006 0.00006 2.03009 R18 2.02973 0.00074 0.00000 0.00430 0.00436 2.03409 A1 2.06355 0.00031 0.00000 0.00070 0.00061 2.06416 A2 2.06355 0.00031 0.00000 0.00070 0.00061 2.06416 A3 2.09542 -0.00056 0.00000 0.00604 0.00597 2.10139 A4 2.09197 -0.00060 0.00000 -0.01508 -0.01511 2.07686 A5 2.06903 0.00009 0.00000 0.00572 0.00574 2.07476 A6 1.77766 0.00047 0.00000 0.00005 0.00009 1.77776 A7 1.98230 0.00029 0.00000 0.00542 0.00542 1.98772 A8 1.74172 -0.00002 0.00000 0.01311 0.01315 1.75488 A9 1.68698 -0.00003 0.00000 -0.00529 -0.00536 1.68162 A10 1.21933 0.00002 0.00000 -0.01664 -0.01666 1.20266 A11 2.06903 0.00009 0.00000 0.00572 0.00574 2.07476 A12 2.09197 -0.00060 0.00000 -0.01508 -0.01511 2.07686 A13 1.77766 0.00048 0.00000 0.00004 0.00009 1.77776 A14 1.98230 0.00029 0.00000 0.00542 0.00542 1.98772 A15 1.68698 -0.00003 0.00000 -0.00529 -0.00537 1.68162 A16 1.74172 -0.00002 0.00000 0.01311 0.01315 1.75488 A17 1.21932 0.00002 0.00000 -0.01664 -0.01666 1.20266 A18 2.06878 -0.00013 0.00000 -0.00596 -0.00598 2.06280 A19 2.06878 -0.00013 0.00000 -0.00596 -0.00597 2.06280 A20 2.08925 0.00019 0.00000 0.01286 0.01288 2.10213 A21 1.77869 -0.00029 0.00000 -0.00218 -0.00219 1.77650 A22 1.73741 0.00041 0.00000 0.01695 0.01700 1.75441 A23 1.68943 -0.00007 0.00000 -0.00434 -0.00436 1.68506 A24 2.08719 0.00002 0.00000 -0.00791 -0.00796 2.07924 A25 2.07022 0.00006 0.00000 0.00318 0.00319 2.07341 A26 1.98651 -0.00009 0.00000 -0.00079 -0.00079 1.98572 A27 1.22355 -0.00055 0.00000 -0.02087 -0.02085 1.20270 A28 1.77869 -0.00029 0.00000 -0.00218 -0.00219 1.77650 A29 1.68943 -0.00007 0.00000 -0.00434 -0.00436 1.68506 A30 1.73741 0.00041 0.00000 0.01695 0.01699 1.75441 A31 2.07022 0.00006 0.00000 0.00318 0.00319 2.07341 A32 2.08719 0.00002 0.00000 -0.00791 -0.00795 2.07924 A33 1.98651 -0.00009 0.00000 -0.00079 -0.00079 1.98572 A34 1.22355 -0.00055 0.00000 -0.02087 -0.02085 1.20270 D1 0.32378 0.00000 0.00000 -0.01050 -0.01051 0.31326 D2 2.88703 -0.00033 0.00000 -0.01608 -0.01605 2.87099 D3 -1.57370 -0.00005 0.00000 -0.02032 -0.02035 -1.59405 D4 3.09198 0.00025 0.00000 0.01160 0.01155 3.10353 D5 -0.62795 -0.00008 0.00000 0.00602 0.00602 -0.62193 D6 1.19450 0.00020 0.00000 0.00177 0.00171 1.19622 D7 -2.88703 0.00033 0.00000 0.01608 0.01605 -2.87099 D8 -0.32378 0.00000 0.00000 0.01050 0.01052 -0.31326 D9 1.57370 0.00005 0.00000 0.02032 0.02035 1.59405 D10 0.62795 0.00008 0.00000 -0.00602 -0.00602 0.62194 D11 -3.09198 -0.00025 0.00000 -0.01159 -0.01155 -3.10353 D12 -1.19450 -0.00020 0.00000 -0.00177 -0.00171 -1.19622 D13 -2.29507 -0.00042 0.00000 -0.00393 -0.00376 -2.29883 D14 1.39796 -0.00006 0.00000 0.00087 0.00098 1.39894 D15 -0.37795 -0.00009 0.00000 -0.00095 -0.00087 -0.37882 D16 -0.97091 -0.00013 0.00000 0.00950 0.00950 -0.96141 D17 -3.12070 -0.00020 0.00000 0.01263 0.01263 -3.10807 D18 1.14447 -0.00017 0.00000 0.01090 0.01090 1.15538 D19 -3.12706 0.00036 0.00000 0.02096 0.02094 -3.10611 D20 1.00634 0.00029 0.00000 0.02408 0.02408 1.03042 D21 -1.01167 0.00032 0.00000 0.02235 0.02235 -0.98932 D22 1.14217 0.00008 0.00000 0.01388 0.01388 1.15605 D23 -1.00762 0.00001 0.00000 0.01700 0.01702 -0.99060 D24 -3.02563 0.00004 0.00000 0.01528 0.01529 -3.01035 D25 0.80984 0.00008 0.00000 0.01099 0.01099 0.82084 D26 2.29507 0.00042 0.00000 0.00393 0.00376 2.29883 D27 -1.39796 0.00006 0.00000 -0.00087 -0.00098 -1.39894 D28 0.37795 0.00009 0.00000 0.00095 0.00087 0.37882 D29 0.97091 0.00013 0.00000 -0.00950 -0.00949 0.96141 D30 -1.14447 0.00017 0.00000 -0.01090 -0.01090 -1.15538 D31 3.12070 0.00020 0.00000 -0.01263 -0.01263 3.10807 D32 -1.14217 -0.00008 0.00000 -0.01388 -0.01388 -1.15605 D33 3.02564 -0.00004 0.00000 -0.01528 -0.01529 3.01035 D34 1.00762 -0.00001 0.00000 -0.01700 -0.01702 0.99060 D35 3.12706 -0.00036 0.00000 -0.02096 -0.02095 3.10611 D36 1.01167 -0.00032 0.00000 -0.02235 -0.02235 0.98932 D37 -1.00634 -0.00029 0.00000 -0.02408 -0.02408 -1.03042 D38 -0.80984 -0.00008 0.00000 -0.01099 -0.01100 -0.82084 D39 -1.57935 -0.00016 0.00000 -0.00771 -0.00772 -1.58707 D40 0.31157 0.00016 0.00000 0.00828 0.00826 0.31983 D41 2.87740 0.00009 0.00000 -0.00232 -0.00229 2.87511 D42 1.20287 -0.00040 0.00000 -0.00609 -0.00614 1.19673 D43 3.09379 -0.00009 0.00000 0.00990 0.00985 3.10363 D44 -0.62357 -0.00015 0.00000 -0.00070 -0.00071 -0.62428 D45 1.57935 0.00016 0.00000 0.00771 0.00772 1.58707 D46 -2.87740 -0.00009 0.00000 0.00232 0.00229 -2.87511 D47 -0.31157 -0.00016 0.00000 -0.00828 -0.00826 -0.31983 D48 -1.20287 0.00040 0.00000 0.00609 0.00614 -1.19673 D49 0.62357 0.00015 0.00000 0.00070 0.00071 0.62428 D50 -3.09379 0.00009 0.00000 -0.00990 -0.00985 -3.10363 D51 -0.37747 -0.00006 0.00000 -0.00113 -0.00110 -0.37857 D52 -2.29112 0.00001 0.00000 -0.00670 -0.00658 -2.29770 D53 1.40022 0.00003 0.00000 0.00202 0.00207 1.40229 D54 0.37747 0.00006 0.00000 0.00113 0.00110 0.37857 D55 2.29112 -0.00001 0.00000 0.00670 0.00658 2.29770 D56 -1.40023 -0.00003 0.00000 -0.00202 -0.00206 -1.40229 Item Value Threshold Converged? Maximum Force 0.003523 0.000450 NO RMS Force 0.000648 0.000300 NO Maximum Displacement 0.045191 0.001800 NO RMS Displacement 0.010703 0.001200 NO Predicted change in Energy=-2.293721D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438354 0.062231 -0.000001 2 1 0 1.978640 0.992532 0.000000 3 6 0 0.927195 -0.401412 -1.205011 4 1 0 1.315552 -0.000811 -2.124846 5 1 0 0.613023 -1.426317 -1.275217 6 6 0 0.927195 -0.401413 1.205011 7 1 0 0.613023 -1.426317 1.275218 8 1 0 1.315551 -0.000810 2.124846 9 6 0 -1.438197 -0.062535 0.000001 10 1 0 -1.972063 -0.996501 0.000001 11 6 0 -0.927647 0.401514 -1.205743 12 1 0 -1.314532 0.001649 -2.127185 13 1 0 -0.616956 1.427514 -1.275542 14 6 0 -0.927648 0.401514 1.205743 15 1 0 -0.616957 1.427514 1.275541 16 1 0 -1.314532 0.001648 2.127185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075811 0.000000 3 C 1.388632 2.121478 0.000000 4 H 2.129325 2.437496 1.075825 0.000000 5 H 2.126764 3.056455 1.074273 1.802078 0.000000 6 C 1.388633 2.121479 2.410022 3.376278 2.701974 7 H 2.126765 3.056456 2.701975 3.753139 2.550435 8 H 2.129326 2.437496 3.376278 4.249692 3.753138 9 C 2.879255 3.576023 2.676186 3.478781 2.773731 10 H 3.570974 4.423156 3.195603 4.039156 2.914376 11 C 2.677105 3.201503 2.021171 2.457348 2.391539 12 H 3.479507 4.043729 2.457276 2.630086 2.545664 13 H 2.777644 2.924609 2.394651 2.548729 3.107604 14 C 2.677106 3.201504 3.145928 4.035670 3.445256 15 H 2.777645 2.924609 3.447103 4.163813 4.020394 16 H 3.479508 4.043730 4.036252 4.999712 4.163039 6 7 8 9 10 6 C 0.000000 7 H 1.074273 0.000000 8 H 1.075825 1.802078 0.000000 9 C 2.676185 2.773731 3.478780 0.000000 10 H 3.195602 2.914376 4.039155 1.075782 0.000000 11 C 3.145929 3.445257 4.035670 1.389180 2.121101 12 H 4.036252 4.163040 4.999712 2.131744 2.439994 13 H 3.447103 4.020395 4.163813 2.126427 3.056006 14 C 2.021171 2.391539 2.457348 1.389177 2.121099 15 H 2.394651 3.107604 2.548729 2.126425 3.056005 16 H 2.457276 2.545664 2.630086 2.131742 2.439992 11 12 13 14 15 11 C 0.000000 12 H 1.076396 0.000000 13 H 1.074280 1.801389 0.000000 14 C 2.411485 3.379050 2.702957 0.000000 15 H 2.702956 3.754764 2.551083 1.074280 0.000000 16 H 3.379051 4.254371 3.754764 1.076396 1.801389 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 1.412585 0.000006 -0.278520 2 1 0 1.806350 0.000008 -1.279679 3 6 0 0.977223 -1.205006 0.256927 4 1 0 1.300709 -2.124840 -0.197675 5 1 0 0.821256 -1.275213 1.317496 6 6 0 0.977211 1.205016 0.256926 7 1 0 0.821243 1.275222 1.317496 8 1 0 1.300687 2.124853 -0.197677 9 6 0 -1.412226 -0.000006 0.278751 10 1 0 -1.799092 -0.000008 1.282565 11 6 0 -0.977516 -1.205748 -0.257005 12 1 0 -1.299648 -2.127192 0.196648 13 1 0 -0.825155 -1.275546 -1.318132 14 6 0 -0.977529 1.205738 -0.257005 15 1 0 -0.825168 1.275536 -1.318132 16 1 0 -1.299670 2.127179 0.196647 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5943447 4.0325393 2.4729389 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 231.7928316175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000223 -0.000007 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=4724635. 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) = -231.619317390 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -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 0.000237083 -0.000093606 0.000001243 2 1 -0.000089887 0.000022934 -0.000000001 3 6 -0.000205563 0.000135081 -0.000551848 4 1 0.000013925 -0.000080055 -0.000173033 5 1 0.000123444 0.000037297 -0.000082941 6 6 -0.000204900 0.000135604 0.000550739 7 1 0.000123468 0.000037310 0.000082906 8 1 0.000013925 -0.000080114 0.000172974 9 6 0.000027919 -0.000219511 -0.000001816 10 1 -0.000190377 0.000024520 -0.000000024 11 6 -0.000068361 0.000096357 -0.000284827 12 1 0.000029271 -0.000031205 0.000383597 13 1 0.000114263 -0.000025277 -0.000046810 14 6 -0.000067952 0.000097115 0.000286590 15 1 0.000114365 -0.000025279 0.000046871 16 1 0.000029378 -0.000031172 -0.000383622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551848 RMS 0.000178492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000594535 RMS 0.000116572 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04309 0.00651 0.01126 0.01457 0.02098 Eigenvalues --- 0.02448 0.02688 0.02734 0.03870 0.03938 Eigenvalues --- 0.04005 0.04412 0.04709 0.04926 0.04971 Eigenvalues --- 0.05287 0.05312 0.05883 0.06484 0.08806 Eigenvalues --- 0.09038 0.09258 0.10093 0.11031 0.13125 Eigenvalues --- 0.13363 0.16321 0.17757 0.19467 0.21949 Eigenvalues --- 0.29156 0.31101 0.33935 0.34096 0.34665 Eigenvalues --- 0.40007 0.40014 0.40025 0.40324 0.41448 Eigenvalues --- 0.41643 0.49619 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R3 R13 1 -0.32444 0.32444 0.29721 -0.29721 0.29720 R14 D50 D43 D4 D11 1 -0.29720 0.16635 0.16635 0.16631 0.16631 RFO step: Lambda0=2.693401058D-13 Lambda=-1.85651863D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00299086 RMS(Int)= 0.00001213 Iteration 2 RMS(Cart)= 0.00001021 RMS(Int)= 0.00000569 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 -0.00003 0.00000 -0.00006 -0.00006 2.03293 R2 2.62413 0.00059 0.00000 0.00287 0.00287 2.62700 R3 2.62414 0.00059 0.00000 0.00287 0.00286 2.62700 R4 2.03301 0.00007 0.00000 0.00105 0.00105 2.03407 R5 2.03008 -0.00007 0.00000 -0.00004 -0.00004 2.03004 R6 3.81946 -0.00002 0.00000 0.00193 0.00193 3.82139 R7 4.97014 0.00000 0.00000 0.01233 0.01232 4.98247 R8 2.03008 -0.00007 0.00000 -0.00004 -0.00004 2.03004 R9 2.03302 0.00007 0.00000 0.00105 0.00105 2.03407 R10 3.81946 -0.00002 0.00000 0.00193 0.00193 3.82139 R11 4.97014 0.00000 0.00000 0.01233 0.01232 4.98246 R12 2.03293 0.00007 0.00000 0.00016 0.00016 2.03309 R13 2.62517 0.00014 0.00000 -0.00013 -0.00013 2.62504 R14 2.62516 0.00014 0.00000 -0.00012 -0.00012 2.62505 R15 2.03409 -0.00027 0.00000 -0.00120 -0.00120 2.03289 R16 2.03009 0.00001 0.00000 -0.00025 -0.00025 2.02984 R17 2.03009 0.00001 0.00000 -0.00025 -0.00025 2.02984 R18 2.03409 -0.00027 0.00000 -0.00120 -0.00120 2.03289 A1 2.06416 -0.00008 0.00000 -0.00087 -0.00087 2.06329 A2 2.06416 -0.00008 0.00000 -0.00087 -0.00087 2.06329 A3 2.10139 0.00014 0.00000 0.00129 0.00129 2.10268 A4 2.07686 0.00017 0.00000 0.00144 0.00143 2.07829 A5 2.07476 -0.00005 0.00000 -0.00111 -0.00111 2.07365 A6 1.77776 -0.00014 0.00000 0.00029 0.00028 1.77804 A7 1.98772 -0.00011 0.00000 -0.00357 -0.00357 1.98415 A8 1.75488 0.00005 0.00000 0.00348 0.00348 1.75836 A9 1.68162 0.00006 0.00000 0.00193 0.00193 1.68355 A10 1.20266 -0.00009 0.00000 -0.00429 -0.00429 1.19838 A11 2.07476 -0.00005 0.00000 -0.00111 -0.00111 2.07365 A12 2.07686 0.00017 0.00000 0.00144 0.00143 2.07829 A13 1.77776 -0.00014 0.00000 0.00029 0.00028 1.77804 A14 1.98772 -0.00011 0.00000 -0.00357 -0.00357 1.98415 A15 1.68162 0.00006 0.00000 0.00193 0.00193 1.68355 A16 1.75488 0.00005 0.00000 0.00348 0.00348 1.75836 A17 1.20266 -0.00009 0.00000 -0.00429 -0.00428 1.19838 A18 2.06280 0.00001 0.00000 0.00019 0.00016 2.06296 A19 2.06280 0.00001 0.00000 0.00018 0.00015 2.06296 A20 2.10213 0.00000 0.00000 0.00351 0.00349 2.10563 A21 1.77650 0.00013 0.00000 -0.00123 -0.00123 1.77527 A22 1.75441 0.00000 0.00000 0.00096 0.00095 1.75536 A23 1.68506 -0.00010 0.00000 -0.00392 -0.00392 1.68115 A24 2.07924 -0.00013 0.00000 -0.00431 -0.00432 2.07492 A25 2.07341 0.00003 0.00000 0.00326 0.00325 2.07666 A26 1.98572 0.00008 0.00000 0.00355 0.00355 1.98927 A27 1.20270 0.00006 0.00000 -0.00153 -0.00153 1.20117 A28 1.77650 0.00013 0.00000 -0.00124 -0.00123 1.77527 A29 1.68506 -0.00010 0.00000 -0.00392 -0.00392 1.68114 A30 1.75441 0.00000 0.00000 0.00095 0.00095 1.75536 A31 2.07341 0.00003 0.00000 0.00326 0.00325 2.07666 A32 2.07924 -0.00013 0.00000 -0.00431 -0.00432 2.07492 A33 1.98572 0.00008 0.00000 0.00355 0.00355 1.98927 A34 1.20270 0.00006 0.00000 -0.00153 -0.00153 1.20117 D1 0.31326 0.00004 0.00000 0.00482 0.00483 0.31809 D2 2.87099 0.00003 0.00000 -0.00229 -0.00229 2.86870 D3 -1.59405 0.00000 0.00000 -0.00020 -0.00020 -1.59425 D4 3.10353 -0.00003 0.00000 0.00321 0.00321 3.10674 D5 -0.62193 -0.00003 0.00000 -0.00390 -0.00390 -0.62584 D6 1.19622 -0.00006 0.00000 -0.00182 -0.00181 1.19440 D7 -2.87099 -0.00003 0.00000 0.00229 0.00229 -2.86870 D8 -0.31326 -0.00004 0.00000 -0.00483 -0.00483 -0.31809 D9 1.59405 0.00000 0.00000 0.00020 0.00020 1.59425 D10 0.62194 0.00003 0.00000 0.00390 0.00390 0.62584 D11 -3.10353 0.00003 0.00000 -0.00321 -0.00322 -3.10674 D12 -1.19622 0.00006 0.00000 0.00182 0.00181 -1.19440 D13 -2.29883 0.00011 0.00000 -0.00355 -0.00355 -2.30238 D14 1.39894 0.00010 0.00000 0.00255 0.00254 1.40148 D15 -0.37882 0.00003 0.00000 -0.00033 -0.00033 -0.37916 D16 -0.96141 0.00007 0.00000 0.00225 0.00225 -0.95917 D17 -3.10807 0.00016 0.00000 0.00701 0.00700 -3.10106 D18 1.15538 0.00011 0.00000 0.00413 0.00413 1.15951 D19 -3.10611 -0.00008 0.00000 -0.00070 -0.00070 -3.10682 D20 1.03042 0.00001 0.00000 0.00405 0.00405 1.03447 D21 -0.98932 -0.00004 0.00000 0.00118 0.00118 -0.98814 D22 1.15605 0.00001 0.00000 0.00176 0.00175 1.15780 D23 -0.99060 0.00010 0.00000 0.00651 0.00651 -0.98409 D24 -3.01035 0.00004 0.00000 0.00364 0.00364 -3.00671 D25 0.82084 0.00001 0.00000 0.00201 0.00201 0.82285 D26 2.29883 -0.00011 0.00000 0.00355 0.00355 2.30238 D27 -1.39894 -0.00010 0.00000 -0.00254 -0.00253 -1.40148 D28 0.37882 -0.00003 0.00000 0.00033 0.00033 0.37916 D29 0.96141 -0.00007 0.00000 -0.00225 -0.00225 0.95917 D30 -1.15538 -0.00011 0.00000 -0.00413 -0.00413 -1.15951 D31 3.10807 -0.00016 0.00000 -0.00701 -0.00701 3.10106 D32 -1.15605 -0.00001 0.00000 -0.00176 -0.00175 -1.15780 D33 3.01035 -0.00004 0.00000 -0.00364 -0.00364 3.00671 D34 0.99060 -0.00010 0.00000 -0.00651 -0.00651 0.98409 D35 3.10611 0.00008 0.00000 0.00070 0.00071 3.10682 D36 0.98932 0.00004 0.00000 -0.00118 -0.00118 0.98814 D37 -1.03042 -0.00001 0.00000 -0.00405 -0.00405 -1.03447 D38 -0.82084 -0.00001 0.00000 -0.00201 -0.00201 -0.82285 D39 -1.58707 -0.00007 0.00000 -0.01057 -0.01057 -1.59764 D40 0.31983 -0.00004 0.00000 -0.01202 -0.01201 0.30782 D41 2.87511 -0.00004 0.00000 -0.00628 -0.00628 2.86883 D42 1.19673 0.00002 0.00000 0.00149 0.00149 1.19823 D43 3.10363 0.00005 0.00000 0.00004 0.00005 3.10369 D44 -0.62428 0.00005 0.00000 0.00579 0.00579 -0.61849 D45 1.58707 0.00007 0.00000 0.01057 0.01058 1.59764 D46 -2.87511 0.00004 0.00000 0.00627 0.00628 -2.86883 D47 -0.31983 0.00004 0.00000 0.01202 0.01202 -0.30782 D48 -1.19673 -0.00002 0.00000 -0.00149 -0.00149 -1.19823 D49 0.62428 -0.00005 0.00000 -0.00579 -0.00579 0.61849 D50 -3.10363 -0.00005 0.00000 -0.00004 -0.00005 -3.10369 D51 -0.37857 0.00000 0.00000 -0.00016 -0.00016 -0.37873 D52 -2.29770 -0.00011 0.00000 0.00243 0.00242 -2.29528 D53 1.40229 -0.00010 0.00000 -0.00311 -0.00311 1.39918 D54 0.37857 0.00000 0.00000 0.00016 0.00016 0.37873 D55 2.29770 0.00011 0.00000 -0.00243 -0.00243 2.29527 D56 -1.40229 0.00010 0.00000 0.00311 0.00311 -1.39918 Item Value Threshold Converged? Maximum Force 0.000595 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.011374 0.001800 NO RMS Displacement 0.002992 0.001200 NO Predicted change in Energy=-9.300466D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.439000 0.063050 0.000001 2 1 0 1.978802 0.993597 0.000001 3 6 0 0.927373 -0.400044 -1.206773 4 1 0 1.317929 -0.002326 -2.127579 5 1 0 0.615862 -1.425704 -1.277493 6 6 0 0.927374 -0.400043 1.206772 7 1 0 0.615861 -1.425703 1.277492 8 1 0 1.317929 -0.002326 2.127579 9 6 0 -1.436734 -0.061828 -0.000001 10 1 0 -1.978081 -0.991576 -0.000001 11 6 0 -0.928937 0.402064 -1.206890 12 1 0 -1.318677 -0.002327 -2.124403 13 1 0 -0.615044 1.426713 -1.280053 14 6 0 -0.928937 0.402065 1.206890 15 1 0 -0.615043 1.426714 1.280054 16 1 0 -1.318676 -0.002326 2.124403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075781 0.000000 3 C 1.390151 2.122272 0.000000 4 H 2.132024 2.440330 1.076381 0.000000 5 H 2.127424 3.056569 1.074253 1.800430 0.000000 6 C 1.390148 2.122271 2.413545 3.380623 2.705659 7 H 2.127422 3.056567 2.705659 3.756782 2.554985 8 H 2.132022 2.440329 3.380623 4.255158 3.756783 9 C 2.878444 3.574886 2.675760 3.481134 2.775841 10 H 3.576126 4.426945 3.201230 4.045848 2.923866 11 C 2.679299 3.203349 2.022193 2.461627 2.394185 12 H 3.481688 4.047014 2.458651 2.636607 2.546703 13 H 2.777988 2.924751 2.391958 2.548889 3.106673 14 C 2.679298 3.203348 3.148815 4.041116 3.449536 15 H 2.777987 2.924749 3.449696 4.170192 4.023986 16 H 3.481686 4.047013 4.037283 5.003103 4.164293 6 7 8 9 10 6 C 0.000000 7 H 1.074253 0.000000 8 H 1.076381 1.800430 0.000000 9 C 2.675761 2.775841 3.481136 0.000000 10 H 3.201231 2.923866 4.045849 1.075867 0.000000 11 C 3.148814 3.449535 4.041116 1.389112 2.121207 12 H 4.037283 4.164293 5.003103 2.128512 2.434443 13 H 3.449695 4.023984 4.170191 2.128253 3.056882 14 C 2.022194 2.394185 2.461627 1.389115 2.121208 15 H 2.391958 3.106673 2.548889 2.128256 3.056884 16 H 2.458651 2.546703 2.636607 2.128514 2.434445 11 12 13 14 15 11 C 0.000000 12 H 1.075760 0.000000 13 H 1.074145 1.802826 0.000000 14 C 2.413780 3.378305 2.708010 0.000000 15 H 2.708012 3.758668 2.560108 1.074145 0.000000 16 H 3.378304 4.248807 3.758667 1.075760 1.802826 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 1.413322 -0.000009 -0.278235 2 1 0 1.807009 -0.000012 -1.279392 3 6 0 0.977166 -1.206780 0.256548 4 1 0 1.303446 -2.127589 -0.195393 5 1 0 0.823478 -1.277500 1.317395 6 6 0 0.977185 1.206765 0.256548 7 1 0 0.823497 1.277485 1.317396 8 1 0 1.303478 2.127569 -0.195390 9 6 0 -1.410908 0.000009 0.277789 10 1 0 -1.806244 0.000012 1.278389 11 6 0 -0.978677 -1.206882 -0.257208 12 1 0 -1.303161 -2.124393 0.201206 13 1 0 -0.822484 -1.280046 -1.317414 14 6 0 -0.978659 1.206898 -0.257208 15 1 0 -0.822463 1.280061 -1.317414 16 1 0 -1.303128 2.124413 0.201208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5869196 4.0303748 2.4693737 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 231.6772965482 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000123 0.000006 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619311131 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 -0.000509258 -0.000403373 -0.000001949 2 1 -0.000031258 0.000052997 -0.000000017 3 6 0.000541325 -0.000069052 0.000468604 4 1 -0.000202925 0.000244302 0.000342096 5 1 -0.000171525 0.000015697 0.000083862 6 6 0.000540622 -0.000069815 -0.000466727 7 1 -0.000171564 0.000015678 -0.000083822 8 1 -0.000202967 0.000244285 -0.000342107 9 6 -0.000772410 0.000723339 0.000002641 10 1 0.000230991 -0.000079448 0.000000021 11 6 0.000539259 -0.000565056 0.000387829 12 1 0.000041137 0.000203921 -0.000272910 13 1 -0.000205327 0.000024378 -0.000036672 14 6 0.000538351 -0.000566206 -0.000390260 15 1 -0.000205472 0.000024382 0.000036566 16 1 0.000041021 0.000203970 0.000272844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000772410 RMS 0.000322551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000874102 RMS 0.000154190 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04308 0.00744 0.01106 0.01453 0.02447 Eigenvalues --- 0.02687 0.02705 0.03018 0.03867 0.03963 Eigenvalues --- 0.04412 0.04419 0.04707 0.04911 0.04971 Eigenvalues --- 0.05311 0.05341 0.05882 0.06790 0.08804 Eigenvalues --- 0.08981 0.09260 0.10058 0.11036 0.13361 Eigenvalues --- 0.13396 0.16330 0.17755 0.19466 0.21997 Eigenvalues --- 0.29580 0.31094 0.33915 0.34215 0.34779 Eigenvalues --- 0.40009 0.40025 0.40031 0.40324 0.41455 Eigenvalues --- 0.41645 0.51029 Eigenvectors required to have negative eigenvalues: R10 R6 R14 R13 R2 1 0.32441 -0.32441 -0.29730 0.29730 0.29729 R3 D50 D43 D4 D11 1 -0.29729 0.16626 0.16625 0.16619 0.16618 RFO step: Lambda0=5.346244281D-13 Lambda=-2.11805448D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00184427 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000495 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 0.00003 0.00000 0.00009 0.00009 2.03302 R2 2.62700 -0.00087 0.00000 -0.00176 -0.00177 2.62524 R3 2.62700 -0.00087 0.00000 -0.00176 -0.00176 2.62524 R4 2.03407 -0.00021 0.00000 -0.00058 -0.00058 2.03348 R5 2.03004 0.00003 0.00000 -0.00004 -0.00004 2.03000 R6 3.82139 -0.00001 0.00000 -0.00155 -0.00155 3.81984 R7 4.98247 -0.00010 0.00000 -0.00823 -0.00823 4.97424 R8 2.03004 0.00003 0.00000 -0.00004 -0.00004 2.03000 R9 2.03407 -0.00021 0.00000 -0.00058 -0.00058 2.03348 R10 3.82139 -0.00001 0.00000 -0.00155 -0.00155 3.81984 R11 4.98246 -0.00010 0.00000 -0.00822 -0.00823 4.97424 R12 2.03309 -0.00005 0.00000 -0.00006 -0.00006 2.03303 R13 2.62504 -0.00014 0.00000 0.00018 0.00018 2.62522 R14 2.62505 -0.00014 0.00000 0.00017 0.00018 2.62522 R15 2.03289 0.00014 0.00000 0.00043 0.00043 2.03332 R16 2.02984 -0.00003 0.00000 0.00018 0.00018 2.03002 R17 2.02984 -0.00003 0.00000 0.00018 0.00018 2.03002 R18 2.03289 0.00014 0.00000 0.00043 0.00043 2.03332 A1 2.06329 -0.00007 0.00000 -0.00014 -0.00014 2.06315 A2 2.06329 -0.00007 0.00000 -0.00014 -0.00014 2.06315 A3 2.10268 0.00015 0.00000 0.00030 0.00030 2.10297 A4 2.07829 -0.00019 0.00000 -0.00055 -0.00055 2.07774 A5 2.07365 0.00008 0.00000 0.00077 0.00077 2.07442 A6 1.77804 0.00007 0.00000 -0.00070 -0.00070 1.77733 A7 1.98415 0.00015 0.00000 0.00236 0.00236 1.98651 A8 1.75836 -0.00005 0.00000 -0.00262 -0.00262 1.75574 A9 1.68355 -0.00008 0.00000 -0.00119 -0.00119 1.68236 A10 1.19838 0.00010 0.00000 0.00288 0.00288 1.20125 A11 2.07365 0.00008 0.00000 0.00077 0.00077 2.07442 A12 2.07829 -0.00019 0.00000 -0.00055 -0.00055 2.07774 A13 1.77804 0.00007 0.00000 -0.00070 -0.00070 1.77733 A14 1.98415 0.00015 0.00000 0.00236 0.00236 1.98651 A15 1.68355 -0.00008 0.00000 -0.00119 -0.00119 1.68236 A16 1.75836 -0.00005 0.00000 -0.00262 -0.00262 1.75574 A17 1.19838 0.00010 0.00000 0.00288 0.00288 1.20125 A18 2.06296 0.00011 0.00000 0.00022 0.00021 2.06316 A19 2.06296 0.00011 0.00000 0.00022 0.00021 2.06316 A20 2.10563 -0.00028 0.00000 -0.00298 -0.00298 2.10264 A21 1.77527 0.00002 0.00000 0.00170 0.00170 1.77698 A22 1.75536 0.00001 0.00000 -0.00033 -0.00034 1.75502 A23 1.68115 0.00007 0.00000 0.00238 0.00238 1.68352 A24 2.07492 0.00013 0.00000 0.00232 0.00231 2.07724 A25 2.07666 -0.00008 0.00000 -0.00207 -0.00208 2.07458 A26 1.98927 -0.00012 0.00000 -0.00243 -0.00243 1.98684 A27 1.20117 -0.00007 0.00000 0.00071 0.00071 1.20188 A28 1.77527 0.00003 0.00000 0.00170 0.00170 1.77698 A29 1.68114 0.00007 0.00000 0.00238 0.00238 1.68352 A30 1.75536 0.00001 0.00000 -0.00033 -0.00034 1.75502 A31 2.07666 -0.00008 0.00000 -0.00207 -0.00208 2.07458 A32 2.07492 0.00013 0.00000 0.00232 0.00231 2.07724 A33 1.98927 -0.00012 0.00000 -0.00243 -0.00243 1.98684 A34 1.20117 -0.00007 0.00000 0.00071 0.00071 1.20188 D1 0.31809 -0.00006 0.00000 -0.00294 -0.00294 0.31515 D2 2.86870 0.00006 0.00000 0.00254 0.00254 2.87124 D3 -1.59425 0.00004 0.00000 0.00096 0.00096 -1.59329 D4 3.10674 -0.00009 0.00000 -0.00291 -0.00291 3.10384 D5 -0.62584 0.00003 0.00000 0.00257 0.00257 -0.62326 D6 1.19440 0.00001 0.00000 0.00099 0.00099 1.19539 D7 -2.86870 -0.00006 0.00000 -0.00254 -0.00254 -2.87124 D8 -0.31809 0.00006 0.00000 0.00294 0.00294 -0.31515 D9 1.59425 -0.00004 0.00000 -0.00096 -0.00096 1.59329 D10 0.62584 -0.00003 0.00000 -0.00257 -0.00257 0.62326 D11 -3.10674 0.00009 0.00000 0.00291 0.00291 -3.10384 D12 -1.19440 -0.00001 0.00000 -0.00099 -0.00099 -1.19539 D13 -2.30238 0.00001 0.00000 0.00302 0.00302 -2.29937 D14 1.40148 -0.00009 0.00000 -0.00174 -0.00175 1.39973 D15 -0.37916 -0.00002 0.00000 0.00021 0.00021 -0.37895 D16 -0.95917 -0.00004 0.00000 -0.00108 -0.00108 -0.96024 D17 -3.10106 -0.00019 0.00000 -0.00406 -0.00406 -3.10512 D18 1.15951 -0.00009 0.00000 -0.00208 -0.00208 1.15743 D19 -3.10682 0.00016 0.00000 0.00076 0.00075 -3.10606 D20 1.03447 0.00001 0.00000 -0.00223 -0.00223 1.03224 D21 -0.98814 0.00011 0.00000 -0.00025 -0.00025 -0.98839 D22 1.15780 0.00004 0.00000 -0.00082 -0.00082 1.15698 D23 -0.98409 -0.00012 0.00000 -0.00381 -0.00381 -0.98790 D24 -3.00671 -0.00002 0.00000 -0.00183 -0.00183 -3.00853 D25 0.82285 0.00002 0.00000 -0.00099 -0.00099 0.82186 D26 2.30238 -0.00001 0.00000 -0.00302 -0.00302 2.29936 D27 -1.40148 0.00009 0.00000 0.00174 0.00174 -1.39973 D28 0.37916 0.00002 0.00000 -0.00021 -0.00021 0.37895 D29 0.95917 0.00004 0.00000 0.00108 0.00108 0.96024 D30 -1.15951 0.00009 0.00000 0.00208 0.00208 -1.15743 D31 3.10106 0.00019 0.00000 0.00406 0.00406 3.10512 D32 -1.15780 -0.00004 0.00000 0.00082 0.00082 -1.15698 D33 3.00671 0.00002 0.00000 0.00183 0.00183 3.00853 D34 0.98409 0.00012 0.00000 0.00381 0.00381 0.98790 D35 3.10682 -0.00016 0.00000 -0.00076 -0.00076 3.10606 D36 0.98814 -0.00011 0.00000 0.00025 0.00025 0.98839 D37 -1.03447 -0.00001 0.00000 0.00223 0.00223 -1.03224 D38 -0.82285 -0.00002 0.00000 0.00099 0.00099 -0.82186 D39 -1.59764 0.00007 0.00000 0.00641 0.00641 -1.59124 D40 0.30782 0.00016 0.00000 0.00807 0.00808 0.31589 D41 2.86883 0.00000 0.00000 0.00324 0.00324 2.87207 D42 1.19823 -0.00013 0.00000 -0.00173 -0.00173 1.19650 D43 3.10369 -0.00004 0.00000 -0.00007 -0.00006 3.10363 D44 -0.61849 -0.00020 0.00000 -0.00490 -0.00490 -0.62339 D45 1.59764 -0.00007 0.00000 -0.00641 -0.00641 1.59124 D46 -2.86883 0.00000 0.00000 -0.00324 -0.00324 -2.87207 D47 -0.30782 -0.00016 0.00000 -0.00808 -0.00808 -0.31589 D48 -1.19823 0.00013 0.00000 0.00173 0.00173 -1.19650 D49 0.61849 0.00020 0.00000 0.00490 0.00490 0.62338 D50 -3.10369 0.00004 0.00000 0.00006 0.00006 -3.10363 D51 -0.37873 0.00002 0.00000 -0.00010 -0.00010 -0.37883 D52 -2.29528 -0.00007 0.00000 -0.00286 -0.00286 -2.29814 D53 1.39918 0.00007 0.00000 0.00173 0.00173 1.40091 D54 0.37873 -0.00002 0.00000 0.00010 0.00010 0.37883 D55 2.29527 0.00007 0.00000 0.00286 0.00287 2.29814 D56 -1.39918 -0.00007 0.00000 -0.00173 -0.00173 -1.40091 Item Value Threshold Converged? Maximum Force 0.000874 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.005892 0.001800 NO RMS Displacement 0.001844 0.001200 NO Predicted change in Energy=-1.059847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438348 0.062008 0.000000 2 1 0 1.977443 0.993017 0.000000 3 6 0 0.927561 -0.401057 -1.206064 4 1 0 1.316263 -0.000739 -2.126167 5 1 0 0.614424 -1.426184 -1.277005 6 6 0 0.927561 -0.401057 1.206064 7 1 0 0.614424 -1.426183 1.277005 8 1 0 1.316263 -0.000739 2.126167 9 6 0 -1.438087 -0.062306 0.000000 10 1 0 -1.975372 -0.994372 0.000000 11 6 0 -0.927679 0.401463 -1.205945 12 1 0 -1.315989 0.000380 -2.125782 13 1 0 -0.615746 1.426962 -1.276936 14 6 0 -0.927679 0.401463 1.205945 15 1 0 -0.615746 1.426962 1.276936 16 1 0 -1.315989 0.000380 2.125782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.389217 2.121387 0.000000 4 H 2.130593 2.438297 1.076072 0.000000 5 H 2.127041 3.056320 1.074231 1.801540 0.000000 6 C 1.389216 2.121387 2.412129 3.378625 2.704547 7 H 2.127041 3.056320 2.704547 3.755802 2.554010 8 H 2.130593 2.438297 3.378625 4.252333 3.755802 9 C 2.879120 3.574849 2.676870 3.480060 2.775555 10 H 3.573433 4.424303 3.199005 4.042617 2.919632 11 C 2.677240 3.200621 2.021374 2.458425 2.392368 12 H 3.479816 4.043634 2.457753 2.632253 2.545978 13 H 2.777223 2.922927 2.393423 2.547977 3.107050 14 C 2.677240 3.200621 3.147021 4.037327 3.447233 15 H 2.777223 2.922927 3.448006 4.165585 4.021987 16 H 3.479816 4.043633 4.036814 5.000782 4.164197 6 7 8 9 10 6 C 0.000000 7 H 1.074231 0.000000 8 H 1.076072 1.801539 0.000000 9 C 2.676870 2.775555 3.480060 0.000000 10 H 3.199006 2.919632 4.042617 1.075835 0.000000 11 C 3.147021 3.447233 4.037327 1.389208 2.121395 12 H 4.036814 4.164197 5.000782 2.130208 2.437881 13 H 3.448006 4.021987 4.165585 2.127141 3.056470 14 C 2.021375 2.392368 2.458425 1.389209 2.121395 15 H 2.393423 3.107050 2.547976 2.127142 3.056470 16 H 2.457753 2.545977 2.632253 2.130208 2.437881 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 1.074239 1.801670 0.000000 14 C 2.411889 3.378173 2.704376 0.000000 15 H 2.704376 3.755525 2.553873 1.074239 0.000000 16 H 3.378173 4.251563 3.755525 1.075989 1.801670 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 1.412579 -0.000001 -0.278021 2 1 0 1.805201 -0.000002 -1.279645 3 6 0 0.977415 -1.206065 0.256736 4 1 0 1.301343 -2.126168 -0.197592 5 1 0 0.822355 -1.277006 1.317347 6 6 0 0.977418 1.206063 0.256736 7 1 0 0.822358 1.277004 1.317347 8 1 0 1.301348 2.126165 -0.197591 9 6 0 -1.412264 0.000001 0.278388 10 1 0 -1.802938 0.000002 1.280783 11 6 0 -0.977584 -1.205944 -0.257009 12 1 0 -1.301011 -2.125780 0.198017 13 1 0 -0.823770 -1.276935 -1.317806 14 6 0 -0.977582 1.205946 -0.257009 15 1 0 -0.823767 1.276937 -1.317806 16 1 0 -1.301007 2.125783 0.198017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912611 4.0319510 2.4714759 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 231.7486934176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000066 -0.000003 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. 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) = -231.619321873 A.U. after 10 cycles NFock= 10 Conv=0.35D-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 0.000100977 -0.000034633 -0.000000204 2 1 -0.000020282 0.000020655 0.000000000 3 6 -0.000077604 0.000021905 -0.000033796 4 1 -0.000029932 0.000023661 0.000085473 5 1 0.000026128 -0.000008519 -0.000029438 6 6 -0.000077628 0.000021807 0.000033990 7 1 0.000026121 -0.000008525 0.000029431 8 1 -0.000029916 0.000023668 -0.000085465 9 6 -0.000009595 0.000149719 0.000000438 10 1 -0.000013155 0.000010530 0.000000004 11 6 0.000022831 -0.000101385 -0.000031520 12 1 0.000019194 0.000007353 -0.000003470 13 1 0.000010546 -0.000016018 -0.000025204 14 6 0.000022633 -0.000101557 0.000031111 15 1 0.000010525 -0.000016015 0.000025177 16 1 0.000019156 0.000007353 0.000003473 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149719 RMS 0.000045081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065420 RMS 0.000018258 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.04309 0.00887 0.01169 0.01383 0.02448 Eigenvalues --- 0.02647 0.02688 0.03117 0.03468 0.03869 Eigenvalues --- 0.04281 0.04412 0.04709 0.04890 0.04971 Eigenvalues --- 0.05311 0.05354 0.05883 0.06851 0.08805 Eigenvalues --- 0.08851 0.09258 0.09892 0.11032 0.13362 Eigenvalues --- 0.13628 0.16348 0.17756 0.19466 0.22006 Eigenvalues --- 0.29746 0.31099 0.33928 0.34202 0.34860 Eigenvalues --- 0.40008 0.40025 0.40042 0.40324 0.41458 Eigenvalues --- 0.41646 0.52113 Eigenvectors required to have negative eigenvalues: R6 R10 R2 R14 R13 1 -0.32447 0.32445 0.29726 -0.29725 0.29725 R3 D50 D11 D43 D4 1 -0.29725 0.16629 0.16627 0.16627 0.16626 RFO step: Lambda0=2.377195663D-13 Lambda=-5.58323999D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033555 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00001 0.00000 0.00004 0.00004 2.03305 R2 2.62524 0.00001 0.00000 0.00005 0.00005 2.62529 R3 2.62524 0.00001 0.00000 0.00005 0.00005 2.62529 R4 2.03348 -0.00007 0.00000 -0.00019 -0.00019 2.03330 R5 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R6 3.81984 -0.00003 0.00000 -0.00047 -0.00047 3.81937 R7 4.97424 -0.00002 0.00000 -0.00036 -0.00036 4.97388 R8 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R9 2.03348 -0.00007 0.00000 -0.00019 -0.00019 2.03330 R10 3.81984 -0.00003 0.00000 -0.00047 -0.00047 3.81937 R11 4.97424 -0.00002 0.00000 -0.00036 -0.00036 4.97388 R12 2.03303 0.00000 0.00000 0.00000 0.00000 2.03303 R13 2.62522 0.00001 0.00000 0.00014 0.00014 2.62536 R14 2.62522 0.00001 0.00000 0.00014 0.00014 2.62536 R15 2.03332 0.00000 0.00000 0.00014 0.00014 2.03347 R16 2.03002 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R17 2.03002 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R18 2.03332 0.00000 0.00000 0.00014 0.00014 2.03347 A1 2.06315 0.00000 0.00000 -0.00013 -0.00013 2.06302 A2 2.06315 0.00000 0.00000 -0.00013 -0.00013 2.06302 A3 2.10297 -0.00001 0.00000 -0.00007 -0.00007 2.10290 A4 2.07774 -0.00002 0.00000 -0.00050 -0.00050 2.07724 A5 2.07442 0.00001 0.00000 0.00021 0.00021 2.07463 A6 1.77733 0.00001 0.00000 0.00022 0.00022 1.77755 A7 1.98651 0.00001 0.00000 0.00015 0.00015 1.98666 A8 1.75574 0.00000 0.00000 -0.00016 -0.00016 1.75558 A9 1.68236 0.00001 0.00000 0.00020 0.00020 1.68256 A10 1.20125 0.00001 0.00000 0.00002 0.00002 1.20128 A11 2.07442 0.00001 0.00000 0.00021 0.00021 2.07463 A12 2.07774 -0.00002 0.00000 -0.00050 -0.00050 2.07724 A13 1.77733 0.00001 0.00000 0.00022 0.00022 1.77755 A14 1.98651 0.00001 0.00000 0.00015 0.00015 1.98666 A15 1.68236 0.00001 0.00000 0.00020 0.00020 1.68256 A16 1.75574 0.00000 0.00000 -0.00015 -0.00015 1.75558 A17 1.20125 0.00001 0.00000 0.00002 0.00002 1.20127 A18 2.06316 -0.00002 0.00000 -0.00012 -0.00012 2.06304 A19 2.06316 -0.00002 0.00000 -0.00012 -0.00012 2.06304 A20 2.10264 0.00003 0.00000 0.00033 0.00033 2.10298 A21 1.77698 0.00000 0.00000 0.00012 0.00012 1.77710 A22 1.75502 0.00001 0.00000 0.00003 0.00003 1.75505 A23 1.68352 -0.00002 0.00000 -0.00017 -0.00017 1.68335 A24 2.07724 0.00002 0.00000 0.00027 0.00027 2.07751 A25 2.07458 -0.00001 0.00000 0.00001 0.00001 2.07459 A26 1.98684 -0.00001 0.00000 -0.00028 -0.00028 1.98656 A27 1.20188 -0.00002 0.00000 -0.00023 -0.00023 1.20165 A28 1.77698 0.00000 0.00000 0.00012 0.00012 1.77710 A29 1.68352 -0.00002 0.00000 -0.00017 -0.00017 1.68335 A30 1.75502 0.00001 0.00000 0.00003 0.00003 1.75505 A31 2.07458 -0.00001 0.00000 0.00000 0.00000 2.07459 A32 2.07724 0.00002 0.00000 0.00027 0.00027 2.07751 A33 1.98684 -0.00001 0.00000 -0.00028 -0.00028 1.98656 A34 1.20188 -0.00002 0.00000 -0.00023 -0.00023 1.20165 D1 0.31515 0.00001 0.00000 0.00060 0.00060 0.31576 D2 2.87124 -0.00001 0.00000 0.00040 0.00040 2.87164 D3 -1.59329 0.00002 0.00000 0.00086 0.00086 -1.59244 D4 3.10384 -0.00001 0.00000 -0.00045 -0.00045 3.10338 D5 -0.62326 -0.00002 0.00000 -0.00066 -0.00066 -0.62392 D6 1.19539 0.00000 0.00000 -0.00020 -0.00020 1.19519 D7 -2.87124 0.00001 0.00000 -0.00040 -0.00040 -2.87164 D8 -0.31515 -0.00001 0.00000 -0.00060 -0.00060 -0.31576 D9 1.59329 -0.00002 0.00000 -0.00086 -0.00086 1.59244 D10 0.62326 0.00002 0.00000 0.00066 0.00066 0.62392 D11 -3.10384 0.00001 0.00000 0.00045 0.00045 -3.10338 D12 -1.19539 0.00000 0.00000 0.00020 0.00020 -1.19519 D13 -2.29937 0.00000 0.00000 -0.00012 -0.00012 -2.29949 D14 1.39973 0.00001 0.00000 0.00004 0.00004 1.39977 D15 -0.37895 0.00000 0.00000 -0.00016 -0.00016 -0.37911 D16 -0.96024 0.00002 0.00000 0.00028 0.00028 -0.95996 D17 -3.10512 -0.00001 0.00000 -0.00007 -0.00007 -3.10519 D18 1.15743 0.00000 0.00000 0.00026 0.00026 1.15769 D19 -3.10606 0.00004 0.00000 0.00080 0.00080 -3.10526 D20 1.03224 0.00001 0.00000 0.00045 0.00045 1.03269 D21 -0.98839 0.00002 0.00000 0.00078 0.00078 -0.98761 D22 1.15698 0.00003 0.00000 0.00062 0.00062 1.15760 D23 -0.98790 0.00000 0.00000 0.00027 0.00027 -0.98763 D24 -3.00853 0.00002 0.00000 0.00060 0.00060 -3.00793 D25 0.82186 0.00001 0.00000 0.00035 0.00035 0.82221 D26 2.29936 0.00000 0.00000 0.00012 0.00012 2.29949 D27 -1.39973 -0.00001 0.00000 -0.00004 -0.00004 -1.39977 D28 0.37895 0.00000 0.00000 0.00016 0.00016 0.37911 D29 0.96024 -0.00002 0.00000 -0.00028 -0.00028 0.95996 D30 -1.15743 0.00000 0.00000 -0.00026 -0.00026 -1.15769 D31 3.10512 0.00001 0.00000 0.00007 0.00007 3.10520 D32 -1.15698 -0.00003 0.00000 -0.00062 -0.00062 -1.15760 D33 3.00853 -0.00002 0.00000 -0.00060 -0.00060 3.00793 D34 0.98790 0.00000 0.00000 -0.00027 -0.00027 0.98763 D35 3.10606 -0.00004 0.00000 -0.00080 -0.00080 3.10526 D36 0.98839 -0.00002 0.00000 -0.00078 -0.00078 0.98761 D37 -1.03224 -0.00001 0.00000 -0.00045 -0.00045 -1.03269 D38 -0.82186 -0.00001 0.00000 -0.00035 -0.00035 -0.82221 D39 -1.59124 -0.00002 0.00000 -0.00085 -0.00085 -1.59208 D40 0.31589 0.00000 0.00000 -0.00062 -0.00062 0.31528 D41 2.87207 0.00000 0.00000 -0.00072 -0.00072 2.87135 D42 1.19650 -0.00004 0.00000 -0.00058 -0.00059 1.19591 D43 3.10363 -0.00001 0.00000 -0.00035 -0.00035 3.10327 D44 -0.62339 -0.00001 0.00000 -0.00046 -0.00046 -0.62384 D45 1.59124 0.00002 0.00000 0.00085 0.00085 1.59208 D46 -2.87207 0.00000 0.00000 0.00072 0.00072 -2.87135 D47 -0.31589 0.00000 0.00000 0.00062 0.00062 -0.31528 D48 -1.19650 0.00004 0.00000 0.00058 0.00058 -1.19591 D49 0.62338 0.00001 0.00000 0.00046 0.00046 0.62384 D50 -3.10363 0.00001 0.00000 0.00035 0.00035 -3.10327 D51 -0.37883 0.00000 0.00000 -0.00015 -0.00015 -0.37898 D52 -2.29814 -0.00002 0.00000 -0.00042 -0.00042 -2.29856 D53 1.40091 -0.00002 0.00000 -0.00041 -0.00041 1.40050 D54 0.37883 0.00000 0.00000 0.00015 0.00015 0.37898 D55 2.29814 0.00002 0.00000 0.00042 0.00042 2.29856 D56 -1.40091 0.00002 0.00000 0.00040 0.00040 -1.40050 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001352 0.001800 YES RMS Displacement 0.000336 0.001200 YES Predicted change in Energy=-2.791587D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0761 -DE/DX = -0.0001 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0214 -DE/DX = 0.0 ! ! R7 R(4,12) 2.6323 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0761 -DE/DX = -0.0001 ! ! R10 R(6,14) 2.0214 -DE/DX = 0.0 ! ! R11 R(8,16) 2.6323 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.2098 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.2099 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4914 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0458 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8554 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8337 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8185 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5963 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.3921 -DE/DX = 0.0 ! ! A10 A(3,4,12) 68.8267 -DE/DX = 0.0 ! ! A11 A(1,6,7) 118.8554 -DE/DX = 0.0 ! ! A12 A(1,6,8) 119.0458 -DE/DX = 0.0 ! ! A13 A(1,6,14) 101.8337 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8185 -DE/DX = 0.0 ! ! A15 A(7,6,14) 96.3921 -DE/DX = 0.0 ! ! A16 A(8,6,14) 100.5963 -DE/DX = 0.0 ! ! A17 A(6,8,16) 68.8267 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.2106 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.2106 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.4727 -DE/DX = 0.0 ! ! A21 A(3,11,9) 101.8134 -DE/DX = 0.0 ! ! A22 A(3,11,12) 100.5553 -DE/DX = 0.0 ! ! A23 A(3,11,13) 96.4588 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0169 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8648 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8374 -DE/DX = 0.0 ! ! A27 A(4,12,11) 68.8628 -DE/DX = 0.0 ! ! A28 A(6,14,9) 101.8134 -DE/DX = 0.0 ! ! A29 A(6,14,15) 96.4588 -DE/DX = 0.0 ! ! A30 A(6,14,16) 100.5553 -DE/DX = 0.0 ! ! A31 A(9,14,15) 118.8648 -DE/DX = 0.0 ! ! A32 A(9,14,16) 119.0169 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8374 -DE/DX = 0.0 ! ! A34 A(8,16,14) 68.8628 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.057 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.5099 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2889 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.8367 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.7104 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4908 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5099 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.057 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2889 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.7104 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.8367 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.4908 -DE/DX = 0.0 ! ! D13 D(1,3,4,12) -131.7439 -DE/DX = 0.0 ! ! D14 D(5,3,4,12) 80.1987 -DE/DX = 0.0 ! ! D15 D(11,3,4,12) -21.7123 -DE/DX = 0.0 ! ! D16 D(1,3,11,9) -55.0178 -DE/DX = 0.0 ! ! D17 D(1,3,11,12) -177.9105 -DE/DX = 0.0 ! ! D18 D(1,3,11,13) 66.3157 -DE/DX = 0.0 ! ! D19 D(4,3,11,9) -177.9643 -DE/DX = 0.0 ! ! D20 D(4,3,11,12) 59.143 -DE/DX = 0.0 ! ! D21 D(4,3,11,13) -56.6308 -DE/DX = 0.0 ! ! D22 D(5,3,11,9) 66.2901 -DE/DX = 0.0 ! ! D23 D(5,3,11,12) -56.6025 -DE/DX = 0.0 ! ! D24 D(5,3,11,13) -172.3764 -DE/DX = 0.0 ! ! D25 D(3,4,12,11) 47.0891 -DE/DX = 0.0 ! ! D26 D(1,6,8,16) 131.7439 -DE/DX = 0.0 ! ! D27 D(7,6,8,16) -80.1987 -DE/DX = 0.0 ! ! D28 D(14,6,8,16) 21.7123 -DE/DX = 0.0 ! ! D29 D(1,6,14,9) 55.0178 -DE/DX = 0.0 ! ! D30 D(1,6,14,15) -66.3157 -DE/DX = 0.0 ! ! D31 D(1,6,14,16) 177.9105 -DE/DX = 0.0 ! ! D32 D(7,6,14,9) -66.2901 -DE/DX = 0.0 ! ! D33 D(7,6,14,15) 172.3763 -DE/DX = 0.0 ! ! D34 D(7,6,14,16) 56.6025 -DE/DX = 0.0 ! ! D35 D(8,6,14,9) 177.9643 -DE/DX = 0.0 ! ! D36 D(8,6,14,15) 56.6308 -DE/DX = 0.0 ! ! D37 D(8,6,14,16) -59.143 -DE/DX = 0.0 ! ! D38 D(6,8,16,14) -47.0892 -DE/DX = 0.0 ! ! D39 D(10,9,11,3) -91.1711 -DE/DX = 0.0 ! ! D40 D(10,9,11,12) 18.0994 -DE/DX = 0.0 ! ! D41 D(10,9,11,13) 164.5573 -DE/DX = 0.0 ! ! D42 D(14,9,11,3) 68.5543 -DE/DX = 0.0 ! ! D43 D(14,9,11,12) 177.8248 -DE/DX = 0.0 ! ! D44 D(14,9,11,13) -35.7173 -DE/DX = 0.0 ! ! D45 D(10,9,14,6) 91.1711 -DE/DX = 0.0 ! ! D46 D(10,9,14,15) -164.5573 -DE/DX = 0.0 ! ! D47 D(10,9,14,16) -18.0994 -DE/DX = 0.0 ! ! D48 D(11,9,14,6) -68.5543 -DE/DX = 0.0 ! ! D49 D(11,9,14,15) 35.7173 -DE/DX = 0.0 ! ! D50 D(11,9,14,16) -177.8247 -DE/DX = 0.0 ! ! D51 D(3,11,12,4) -21.7055 -DE/DX = 0.0 ! ! D52 D(9,11,12,4) -131.6738 -DE/DX = 0.0 ! ! D53 D(13,11,12,4) 80.2662 -DE/DX = 0.0 ! ! D54 D(6,14,16,8) 21.7055 -DE/DX = 0.0 ! ! D55 D(9,14,16,8) 131.6738 -DE/DX = 0.0 ! ! D56 D(15,14,16,8) -80.2661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.438348 0.062008 0.000000 2 1 0 1.977443 0.993017 0.000000 3 6 0 0.927561 -0.401057 -1.206064 4 1 0 1.316263 -0.000739 -2.126167 5 1 0 0.614424 -1.426184 -1.277005 6 6 0 0.927561 -0.401057 1.206064 7 1 0 0.614424 -1.426183 1.277005 8 1 0 1.316263 -0.000739 2.126167 9 6 0 -1.438087 -0.062306 0.000000 10 1 0 -1.975372 -0.994372 0.000000 11 6 0 -0.927679 0.401463 -1.205945 12 1 0 -1.315989 0.000380 -2.125782 13 1 0 -0.615746 1.426962 -1.276936 14 6 0 -0.927679 0.401463 1.205945 15 1 0 -0.615746 1.426962 1.276936 16 1 0 -1.315989 0.000380 2.125782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.389217 2.121387 0.000000 4 H 2.130593 2.438297 1.076072 0.000000 5 H 2.127041 3.056320 1.074231 1.801540 0.000000 6 C 1.389216 2.121387 2.412129 3.378625 2.704547 7 H 2.127041 3.056320 2.704547 3.755802 2.554010 8 H 2.130593 2.438297 3.378625 4.252333 3.755802 9 C 2.879120 3.574849 2.676870 3.480060 2.775555 10 H 3.573433 4.424303 3.199005 4.042617 2.919632 11 C 2.677240 3.200621 2.021374 2.458425 2.392368 12 H 3.479816 4.043634 2.457753 2.632253 2.545978 13 H 2.777223 2.922927 2.393423 2.547977 3.107050 14 C 2.677240 3.200621 3.147021 4.037327 3.447233 15 H 2.777223 2.922927 3.448006 4.165585 4.021987 16 H 3.479816 4.043633 4.036814 5.000782 4.164197 6 7 8 9 10 6 C 0.000000 7 H 1.074231 0.000000 8 H 1.076072 1.801539 0.000000 9 C 2.676870 2.775555 3.480060 0.000000 10 H 3.199006 2.919632 4.042617 1.075835 0.000000 11 C 3.147021 3.447233 4.037327 1.389208 2.121395 12 H 4.036814 4.164197 5.000782 2.130208 2.437881 13 H 3.448006 4.021987 4.165585 2.127141 3.056470 14 C 2.021375 2.392368 2.458425 1.389209 2.121395 15 H 2.393423 3.107050 2.547976 2.127142 3.056470 16 H 2.457753 2.545977 2.632253 2.130208 2.437881 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 1.074239 1.801670 0.000000 14 C 2.411889 3.378173 2.704376 0.000000 15 H 2.704376 3.755525 2.553873 1.074239 0.000000 16 H 3.378173 4.251563 3.755525 1.075989 1.801670 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 1.412579 -0.000001 -0.278021 2 1 0 1.805201 -0.000002 -1.279645 3 6 0 0.977415 -1.206065 0.256736 4 1 0 1.301343 -2.126168 -0.197592 5 1 0 0.822355 -1.277006 1.317347 6 6 0 0.977418 1.206063 0.256736 7 1 0 0.822358 1.277004 1.317347 8 1 0 1.301348 2.126165 -0.197591 9 6 0 -1.412264 0.000001 0.278388 10 1 0 -1.802938 0.000002 1.280783 11 6 0 -0.977584 -1.205944 -0.257009 12 1 0 -1.301011 -2.125780 0.198017 13 1 0 -0.823770 -1.276935 -1.317806 14 6 0 -0.977582 1.205946 -0.257009 15 1 0 -0.823767 1.276937 -1.317806 16 1 0 -1.301007 2.125783 0.198017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912611 4.0319510 2.4714759 ********************************************************************** 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03230 -0.95509 -0.87202 Alpha occ. eigenvalues -- -0.76452 -0.74770 -0.65473 -0.63085 -0.60677 Alpha occ. eigenvalues -- -0.57219 -0.52887 -0.50793 -0.50745 -0.50300 Alpha occ. eigenvalues -- -0.47911 -0.33688 -0.28116 Alpha virt. eigenvalues -- 0.14430 0.20652 0.28009 0.28806 0.30979 Alpha virt. eigenvalues -- 0.32772 0.33088 0.34092 0.37761 0.38017 Alpha virt. eigenvalues -- 0.38454 0.38833 0.41858 0.53039 0.53980 Alpha virt. eigenvalues -- 0.57323 0.57354 0.88010 0.88847 0.89350 Alpha virt. eigenvalues -- 0.93598 0.97942 0.98270 1.06964 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09159 1.12137 1.14678 1.20017 Alpha virt. eigenvalues -- 1.26118 1.28954 1.29576 1.31551 1.33185 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41943 1.43382 Alpha virt. eigenvalues -- 1.45990 1.48922 1.61245 1.62770 1.67667 Alpha virt. eigenvalues -- 1.77692 1.95782 2.00061 2.28191 2.30815 Alpha virt. eigenvalues -- 2.75448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303661 0.407647 0.438483 -0.044431 -0.049815 0.438483 2 H 0.407647 0.468581 -0.042314 -0.002370 0.002273 -0.042314 3 C 0.438483 -0.042314 5.372730 0.387669 0.397123 -0.112875 4 H -0.044431 -0.002370 0.387669 0.471670 -0.024078 0.003380 5 H -0.049815 0.002273 0.397123 -0.024078 0.474461 0.000558 6 C 0.438483 -0.042314 -0.112875 0.003380 0.000558 5.372730 7 H -0.049815 0.002273 0.000558 -0.000041 0.001861 0.397123 8 H -0.044431 -0.002370 0.003380 -0.000062 -0.000041 0.387669 9 C -0.052580 0.000010 -0.055776 0.001078 -0.006401 -0.055776 10 H 0.000011 0.000004 0.000214 -0.000016 0.000400 0.000214 11 C -0.055684 0.000213 0.093306 -0.010493 -0.020991 -0.018432 12 H 0.001077 -0.000016 -0.010538 -0.000291 -0.000561 0.000186 13 H -0.006364 0.000395 -0.020907 -0.000558 0.000957 0.000461 14 C -0.055684 0.000213 -0.018432 0.000186 0.000460 0.093306 15 H -0.006364 0.000395 0.000461 -0.000011 -0.000005 -0.020907 16 H 0.001077 -0.000016 0.000186 0.000000 -0.000011 -0.010538 7 8 9 10 11 12 1 C -0.049815 -0.044431 -0.052580 0.000011 -0.055684 0.001077 2 H 0.002273 -0.002370 0.000010 0.000004 0.000213 -0.000016 3 C 0.000558 0.003380 -0.055776 0.000214 0.093306 -0.010538 4 H -0.000041 -0.000062 0.001078 -0.000016 -0.010493 -0.000291 5 H 0.001861 -0.000041 -0.006401 0.000400 -0.020991 -0.000561 6 C 0.397123 0.387669 -0.055776 0.000214 -0.018432 0.000186 7 H 0.474461 -0.024078 -0.006401 0.000400 0.000460 -0.000011 8 H -0.024078 0.471670 0.001078 -0.000016 0.000186 0.000000 9 C -0.006401 0.001078 5.303900 0.407673 0.438479 -0.044489 10 H 0.000400 -0.000016 0.407673 0.468618 -0.042328 -0.002372 11 C 0.000460 0.000186 0.438479 -0.042328 5.372812 0.387664 12 H -0.000011 0.000000 -0.044489 -0.002372 0.387664 0.471721 13 H -0.000005 -0.000011 -0.049770 0.002272 0.397101 -0.024053 14 C -0.020991 -0.010493 0.438479 -0.042328 -0.112997 0.003388 15 H 0.000957 -0.000558 -0.049770 0.002272 0.000546 -0.000041 16 H -0.000561 -0.000291 -0.044489 -0.002372 0.003388 -0.000062 13 14 15 16 1 C -0.006364 -0.055684 -0.006364 0.001077 2 H 0.000395 0.000213 0.000395 -0.000016 3 C -0.020907 -0.018432 0.000461 0.000186 4 H -0.000558 0.000186 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000461 0.093306 -0.020907 -0.010538 7 H -0.000005 -0.020991 0.000957 -0.000561 8 H -0.000011 -0.010493 -0.000558 -0.000291 9 C -0.049770 0.438479 -0.049770 -0.044489 10 H 0.002272 -0.042328 0.002272 -0.002372 11 C 0.397101 -0.112997 0.000546 0.003388 12 H -0.024053 0.003388 -0.000041 -0.000062 13 H 0.474317 0.000546 0.001860 -0.000041 14 C 0.000546 5.372812 0.397101 0.387664 15 H 0.001860 0.397101 0.474317 -0.024053 16 H -0.000041 0.387664 -0.024053 0.471721 Mulliken charges: 1 1 C -0.225270 2 H 0.207395 3 C -0.433267 4 H 0.218368 5 H 0.223812 6 C -0.433267 7 H 0.223812 8 H 0.218368 9 C -0.225244 10 H 0.207354 11 C -0.433230 12 H 0.218399 13 H 0.223800 14 C -0.433230 15 H 0.223800 16 H 0.218399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017875 3 C 0.008914 6 C 0.008914 9 C -0.017890 11 C 0.008969 14 C 0.008969 Electronic spatial extent (au): = 569.9333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6430 ZZ= -36.8749 XY= 0.0000 XZ= -2.0240 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4084 YY= 3.3202 ZZ= 2.0882 XY= 0.0000 XZ= -2.0240 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0178 YYY= 0.0000 ZZZ= -0.0008 XYY= 0.0032 XXY= 0.0000 XXZ= -0.0130 XZZ= -0.0089 YZZ= 0.0000 YYZ= 0.0019 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7617 YYYY= -308.1034 ZZZZ= -86.5263 XXXY= 0.0001 XXXZ= -13.2346 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6588 ZZZY= 0.0000 XXYY= -111.4679 XXZZ= -73.4838 YYZZ= -68.8355 XXYZ= 0.0000 YYXZ= -4.0220 ZZXY= 0.0000 N-N= 2.317486934176D+02 E-N=-1.001838117594D+03 KE= 2.312260685267D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|SG2613|27-Oct-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||opt_guess||0,1|C,1.4383477288,0.0620076087,0.000000142 4|H,1.977442781,0.993017021,0.0000001008|C,0.9275610426,-0.4010566886, -1.2060643571|H,1.316263359,-0.0007390872,-2.1261666306|H,0.6144244684 ,-1.4261835529,-1.2770052763|C,0.9275612713,-0.4010567227,1.2060642728 |H,0.6144243456,-1.4261834604,1.2770052227|H,1.3162632369,-0.000739120 7,2.1261666704|C,-1.438086753,-0.062306038,-0.0000002066|H,-1.97537221 24,-0.9943715015,-0.0000001093|C,-0.9276791901,0.40146319,-1.205944608 9|H,-1.3159893761,0.0003800817,-2.1257817415|H,-0.6157462663,1.4269623 ,-1.2769361991|C,-0.9276793138,0.4014634592,1.2059446188|H,-0.61574597 17,1.426962418,1.2769363579|H,-1.31598915,0.0003800934,2.1257817478||V ersion=EM64W-G09RevD.01|State=1-A|HF=-231.6193219|RMSD=3.459e-009|RMSF =4.508e-005|Dipole=0.0000563,0.0000197,0.0000002|Quadrupole=-3.4459857 ,0.9775306,2.4684551,2.2668118,0.0000005,0.0000002|PG=C01 [X(C6H10)]|| @ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 1 minutes 3.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 27 15:28:19 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: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.chk" --------- opt_guess --------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4383477288,0.0620076087,0.0000001424 H,0,1.977442781,0.993017021,0.0000001008 C,0,0.9275610426,-0.4010566886,-1.2060643571 H,0,1.316263359,-0.0007390872,-2.1261666306 H,0,0.6144244684,-1.4261835529,-1.2770052763 C,0,0.9275612713,-0.4010567227,1.2060642728 H,0,0.6144243456,-1.4261834604,1.2770052227 H,0,1.3162632369,-0.0007391207,2.1261666704 C,0,-1.438086753,-0.062306038,-0.0000002066 H,0,-1.9753722124,-0.9943715015,-0.0000001093 C,0,-0.9276791901,0.40146319,-1.2059446089 H,0,-1.3159893761,0.0003800817,-2.1257817415 H,0,-0.6157462663,1.4269623,-1.2769361991 C,0,-0.9276793138,0.4014634592,1.2059446188 H,0,-0.6157459717,1.426962418,1.2769363579 H,0,-1.31598915,0.0003800934,2.1257817478 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0761 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.0214 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.6323 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0761 calculate D2E/DX2 analytically ! ! R10 R(6,14) 2.0214 calculate D2E/DX2 analytically ! ! R11 R(8,16) 2.6323 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.2098 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.2099 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4914 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0458 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8554 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 101.8337 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8185 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 100.5963 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 96.3921 calculate D2E/DX2 analytically ! ! A10 A(3,4,12) 68.8267 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 118.8554 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 119.0458 calculate D2E/DX2 analytically ! ! A13 A(1,6,14) 101.8337 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8185 calculate D2E/DX2 analytically ! ! A15 A(7,6,14) 96.3921 calculate D2E/DX2 analytically ! ! A16 A(8,6,14) 100.5963 calculate D2E/DX2 analytically ! ! A17 A(6,8,16) 68.8267 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.2106 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 118.2106 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 120.4727 calculate D2E/DX2 analytically ! ! A21 A(3,11,9) 101.8134 calculate D2E/DX2 analytically ! ! A22 A(3,11,12) 100.5553 calculate D2E/DX2 analytically ! ! A23 A(3,11,13) 96.4588 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 119.0169 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 118.8648 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 113.8374 calculate D2E/DX2 analytically ! ! A27 A(4,12,11) 68.8628 calculate D2E/DX2 analytically ! ! A28 A(6,14,9) 101.8134 calculate D2E/DX2 analytically ! ! A29 A(6,14,15) 96.4588 calculate D2E/DX2 analytically ! ! A30 A(6,14,16) 100.5553 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 118.8648 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 119.0169 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.8374 calculate D2E/DX2 analytically ! ! A34 A(8,16,14) 68.8628 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.057 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.5099 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.2889 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.8367 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.7104 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 68.4908 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5099 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.057 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.2889 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.7104 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.8367 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -68.4908 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,12) -131.7439 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,12) 80.1987 calculate D2E/DX2 analytically ! ! D15 D(11,3,4,12) -21.7123 calculate D2E/DX2 analytically ! ! D16 D(1,3,11,9) -55.0178 calculate D2E/DX2 analytically ! ! D17 D(1,3,11,12) -177.9105 calculate D2E/DX2 analytically ! ! D18 D(1,3,11,13) 66.3157 calculate D2E/DX2 analytically ! ! D19 D(4,3,11,9) -177.9643 calculate D2E/DX2 analytically ! ! D20 D(4,3,11,12) 59.143 calculate D2E/DX2 analytically ! ! D21 D(4,3,11,13) -56.6308 calculate D2E/DX2 analytically ! ! D22 D(5,3,11,9) 66.2901 calculate D2E/DX2 analytically ! ! D23 D(5,3,11,12) -56.6025 calculate D2E/DX2 analytically ! ! D24 D(5,3,11,13) -172.3764 calculate D2E/DX2 analytically ! ! D25 D(3,4,12,11) 47.0891 calculate D2E/DX2 analytically ! ! D26 D(1,6,8,16) 131.7439 calculate D2E/DX2 analytically ! ! D27 D(7,6,8,16) -80.1987 calculate D2E/DX2 analytically ! ! D28 D(14,6,8,16) 21.7123 calculate D2E/DX2 analytically ! ! D29 D(1,6,14,9) 55.0178 calculate D2E/DX2 analytically ! ! D30 D(1,6,14,15) -66.3157 calculate D2E/DX2 analytically ! ! D31 D(1,6,14,16) 177.9105 calculate D2E/DX2 analytically ! ! D32 D(7,6,14,9) -66.2901 calculate D2E/DX2 analytically ! ! D33 D(7,6,14,15) 172.3763 calculate D2E/DX2 analytically ! ! D34 D(7,6,14,16) 56.6025 calculate D2E/DX2 analytically ! ! D35 D(8,6,14,9) 177.9643 calculate D2E/DX2 analytically ! ! D36 D(8,6,14,15) 56.6308 calculate D2E/DX2 analytically ! ! D37 D(8,6,14,16) -59.143 calculate D2E/DX2 analytically ! ! D38 D(6,8,16,14) -47.0892 calculate D2E/DX2 analytically ! ! D39 D(10,9,11,3) -91.1711 calculate D2E/DX2 analytically ! ! D40 D(10,9,11,12) 18.0994 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,13) 164.5573 calculate D2E/DX2 analytically ! ! D42 D(14,9,11,3) 68.5543 calculate D2E/DX2 analytically ! ! D43 D(14,9,11,12) 177.8248 calculate D2E/DX2 analytically ! ! D44 D(14,9,11,13) -35.7173 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,6) 91.1711 calculate D2E/DX2 analytically ! ! D46 D(10,9,14,15) -164.5573 calculate D2E/DX2 analytically ! ! D47 D(10,9,14,16) -18.0994 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,6) -68.5543 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,15) 35.7173 calculate D2E/DX2 analytically ! ! D50 D(11,9,14,16) -177.8247 calculate D2E/DX2 analytically ! ! D51 D(3,11,12,4) -21.7055 calculate D2E/DX2 analytically ! ! D52 D(9,11,12,4) -131.6738 calculate D2E/DX2 analytically ! ! D53 D(13,11,12,4) 80.2662 calculate D2E/DX2 analytically ! ! D54 D(6,14,16,8) 21.7055 calculate D2E/DX2 analytically ! ! D55 D(9,14,16,8) 131.6738 calculate D2E/DX2 analytically ! ! D56 D(15,14,16,8) -80.2661 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 1.438348 0.062008 0.000000 2 1 0 1.977443 0.993017 0.000000 3 6 0 0.927561 -0.401057 -1.206064 4 1 0 1.316263 -0.000739 -2.126167 5 1 0 0.614424 -1.426184 -1.277005 6 6 0 0.927561 -0.401057 1.206064 7 1 0 0.614424 -1.426183 1.277005 8 1 0 1.316263 -0.000739 2.126167 9 6 0 -1.438087 -0.062306 0.000000 10 1 0 -1.975372 -0.994372 0.000000 11 6 0 -0.927679 0.401463 -1.205945 12 1 0 -1.315989 0.000380 -2.125782 13 1 0 -0.615746 1.426962 -1.276936 14 6 0 -0.927679 0.401463 1.205945 15 1 0 -0.615746 1.426962 1.276936 16 1 0 -1.315989 0.000380 2.125782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 C 1.389217 2.121387 0.000000 4 H 2.130593 2.438297 1.076072 0.000000 5 H 2.127041 3.056320 1.074231 1.801540 0.000000 6 C 1.389216 2.121387 2.412129 3.378625 2.704547 7 H 2.127041 3.056320 2.704547 3.755802 2.554010 8 H 2.130593 2.438297 3.378625 4.252333 3.755802 9 C 2.879120 3.574849 2.676870 3.480060 2.775555 10 H 3.573433 4.424303 3.199005 4.042617 2.919632 11 C 2.677240 3.200621 2.021374 2.458425 2.392368 12 H 3.479816 4.043634 2.457753 2.632253 2.545978 13 H 2.777223 2.922927 2.393423 2.547977 3.107050 14 C 2.677240 3.200621 3.147021 4.037327 3.447233 15 H 2.777223 2.922927 3.448006 4.165585 4.021987 16 H 3.479816 4.043633 4.036814 5.000782 4.164197 6 7 8 9 10 6 C 0.000000 7 H 1.074231 0.000000 8 H 1.076072 1.801539 0.000000 9 C 2.676870 2.775555 3.480060 0.000000 10 H 3.199006 2.919632 4.042617 1.075835 0.000000 11 C 3.147021 3.447233 4.037327 1.389208 2.121395 12 H 4.036814 4.164197 5.000782 2.130208 2.437881 13 H 3.448006 4.021987 4.165585 2.127141 3.056470 14 C 2.021375 2.392368 2.458425 1.389209 2.121395 15 H 2.393423 3.107050 2.547976 2.127142 3.056470 16 H 2.457753 2.545977 2.632253 2.130208 2.437881 11 12 13 14 15 11 C 0.000000 12 H 1.075989 0.000000 13 H 1.074239 1.801670 0.000000 14 C 2.411889 3.378173 2.704376 0.000000 15 H 2.704376 3.755525 2.553873 1.074239 0.000000 16 H 3.378173 4.251563 3.755525 1.075989 1.801670 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 1.412579 -0.000001 -0.278021 2 1 0 1.805201 -0.000002 -1.279645 3 6 0 0.977415 -1.206065 0.256736 4 1 0 1.301343 -2.126168 -0.197592 5 1 0 0.822355 -1.277006 1.317347 6 6 0 0.977418 1.206063 0.256736 7 1 0 0.822358 1.277004 1.317347 8 1 0 1.301348 2.126165 -0.197591 9 6 0 -1.412264 0.000001 0.278388 10 1 0 -1.802938 0.000002 1.280783 11 6 0 -0.977584 -1.205944 -0.257009 12 1 0 -1.301011 -2.125780 0.198017 13 1 0 -0.823770 -1.276935 -1.317806 14 6 0 -0.977582 1.205946 -0.257009 15 1 0 -0.823767 1.276937 -1.317806 16 1 0 -1.301007 2.125783 0.198017 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912611 4.0319510 2.4714759 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 231.7486934175 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\sg2613\Uni work\3rd Year\Autumn Term\Labs\Transition States and Reactivity\opt_guess.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=4724635. 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) = -231.619321873 A.U. after 1 cycles NFock= 1 Conv=0.44D-09 -V/T= 2.0017 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=4700597. 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= 2.78D+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= 2.61D+00 5.47D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.20D-03 2.53D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.86D-05 3.24D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.98D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.66D-08 6.70D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.37D-10 5.53D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.21D-11 1.56D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.09D-12 4.58D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.82D-14 8.00D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 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= 1.45D+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=4700965. 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= 6.98D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.76D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.84D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.63 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 -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15036 Alpha occ. eigenvalues -- -11.15034 -1.10051 -1.03230 -0.95509 -0.87202 Alpha occ. eigenvalues -- -0.76452 -0.74770 -0.65473 -0.63085 -0.60677 Alpha occ. eigenvalues -- -0.57219 -0.52887 -0.50793 -0.50745 -0.50300 Alpha occ. eigenvalues -- -0.47911 -0.33688 -0.28116 Alpha virt. eigenvalues -- 0.14430 0.20652 0.28009 0.28806 0.30979 Alpha virt. eigenvalues -- 0.32772 0.33088 0.34092 0.37761 0.38017 Alpha virt. eigenvalues -- 0.38454 0.38833 0.41858 0.53039 0.53980 Alpha virt. eigenvalues -- 0.57323 0.57354 0.88010 0.88847 0.89350 Alpha virt. eigenvalues -- 0.93598 0.97942 0.98270 1.06964 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09159 1.12137 1.14678 1.20017 Alpha virt. eigenvalues -- 1.26118 1.28954 1.29576 1.31551 1.33185 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41943 1.43382 Alpha virt. eigenvalues -- 1.45990 1.48922 1.61245 1.62770 1.67667 Alpha virt. eigenvalues -- 1.77692 1.95782 2.00061 2.28191 2.30815 Alpha virt. eigenvalues -- 2.75448 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303661 0.407647 0.438483 -0.044431 -0.049815 0.438483 2 H 0.407647 0.468581 -0.042314 -0.002370 0.002273 -0.042314 3 C 0.438483 -0.042314 5.372730 0.387669 0.397123 -0.112875 4 H -0.044431 -0.002370 0.387669 0.471670 -0.024078 0.003380 5 H -0.049815 0.002273 0.397123 -0.024078 0.474461 0.000558 6 C 0.438483 -0.042314 -0.112875 0.003380 0.000558 5.372730 7 H -0.049815 0.002273 0.000558 -0.000041 0.001861 0.397123 8 H -0.044431 -0.002370 0.003380 -0.000062 -0.000041 0.387669 9 C -0.052580 0.000010 -0.055776 0.001078 -0.006401 -0.055776 10 H 0.000011 0.000004 0.000214 -0.000016 0.000400 0.000214 11 C -0.055684 0.000213 0.093306 -0.010493 -0.020991 -0.018432 12 H 0.001077 -0.000016 -0.010538 -0.000291 -0.000561 0.000186 13 H -0.006364 0.000395 -0.020907 -0.000558 0.000957 0.000461 14 C -0.055684 0.000213 -0.018432 0.000186 0.000460 0.093306 15 H -0.006364 0.000395 0.000461 -0.000011 -0.000005 -0.020907 16 H 0.001077 -0.000016 0.000186 0.000000 -0.000011 -0.010538 7 8 9 10 11 12 1 C -0.049815 -0.044431 -0.052580 0.000011 -0.055684 0.001077 2 H 0.002273 -0.002370 0.000010 0.000004 0.000213 -0.000016 3 C 0.000558 0.003380 -0.055776 0.000214 0.093306 -0.010538 4 H -0.000041 -0.000062 0.001078 -0.000016 -0.010493 -0.000291 5 H 0.001861 -0.000041 -0.006401 0.000400 -0.020991 -0.000561 6 C 0.397123 0.387669 -0.055776 0.000214 -0.018432 0.000186 7 H 0.474461 -0.024078 -0.006401 0.000400 0.000460 -0.000011 8 H -0.024078 0.471670 0.001078 -0.000016 0.000186 0.000000 9 C -0.006401 0.001078 5.303900 0.407673 0.438479 -0.044489 10 H 0.000400 -0.000016 0.407673 0.468618 -0.042328 -0.002372 11 C 0.000460 0.000186 0.438479 -0.042328 5.372812 0.387664 12 H -0.000011 0.000000 -0.044489 -0.002372 0.387664 0.471721 13 H -0.000005 -0.000011 -0.049770 0.002272 0.397101 -0.024053 14 C -0.020991 -0.010493 0.438479 -0.042328 -0.112997 0.003388 15 H 0.000957 -0.000558 -0.049770 0.002272 0.000546 -0.000041 16 H -0.000561 -0.000291 -0.044489 -0.002372 0.003388 -0.000062 13 14 15 16 1 C -0.006364 -0.055684 -0.006364 0.001077 2 H 0.000395 0.000213 0.000395 -0.000016 3 C -0.020907 -0.018432 0.000461 0.000186 4 H -0.000558 0.000186 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000461 0.093306 -0.020907 -0.010538 7 H -0.000005 -0.020991 0.000957 -0.000561 8 H -0.000011 -0.010493 -0.000558 -0.000291 9 C -0.049770 0.438479 -0.049770 -0.044489 10 H 0.002272 -0.042328 0.002272 -0.002372 11 C 0.397101 -0.112997 0.000546 0.003388 12 H -0.024053 0.003388 -0.000041 -0.000062 13 H 0.474317 0.000546 0.001860 -0.000041 14 C 0.000546 5.372812 0.397101 0.387664 15 H 0.001860 0.397101 0.474317 -0.024053 16 H -0.000041 0.387664 -0.024053 0.471721 Mulliken charges: 1 1 C -0.225270 2 H 0.207395 3 C -0.433267 4 H 0.218368 5 H 0.223812 6 C -0.433267 7 H 0.223812 8 H 0.218368 9 C -0.225244 10 H 0.207354 11 C -0.433230 12 H 0.218399 13 H 0.223800 14 C -0.433230 15 H 0.223800 16 H 0.218399 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017875 3 C 0.008914 6 C 0.008914 9 C -0.017890 11 C 0.008969 14 C 0.008969 APT charges: 1 1 C -0.212005 2 H 0.027455 3 C 0.083945 4 H 0.018053 5 H -0.009759 6 C 0.083945 7 H -0.009759 8 H 0.018053 9 C -0.212318 10 H 0.027503 11 C 0.084113 12 H 0.018006 13 H -0.009676 14 C 0.084113 15 H -0.009676 16 H 0.018006 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184550 3 C 0.092239 6 C 0.092239 9 C -0.184815 11 C 0.092444 14 C 0.092444 Electronic spatial extent (au): = 569.9333 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3715 YY= -35.6430 ZZ= -36.8749 XY= 0.0000 XZ= -2.0240 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4084 YY= 3.3202 ZZ= 2.0882 XY= 0.0000 XZ= -2.0240 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0178 YYY= 0.0000 ZZZ= -0.0008 XYY= 0.0032 XXY= 0.0000 XXZ= -0.0130 XZZ= -0.0089 YZZ= 0.0000 YYZ= 0.0019 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7617 YYYY= -308.1034 ZZZZ= -86.5263 XXXY= 0.0001 XXXZ= -13.2346 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6588 ZZZY= 0.0000 XXYY= -111.4679 XXZZ= -73.4838 YYZZ= -68.8355 XXYZ= 0.0000 YYXZ= -4.0220 ZZXY= 0.0000 N-N= 2.317486934175D+02 E-N=-1.001838117602D+03 KE= 2.312260685299D+02 Exact polarizability: 64.152 0.000 70.954 -5.785 0.000 49.775 Approx polarizability: 63.839 0.000 69.213 -7.392 0.000 45.885 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 --- -817.9871 -0.0005 -0.0002 0.0005 3.6842 4.6586 Low frequencies --- 5.5183 209.7335 395.5593 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0196569 2.5583993 0.4527481 Diagonal vibrational hyperpolarizability: 0.0580489 -0.0000375 -0.0223352 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 -- -817.9871 209.7335 395.5593 Red. masses -- 9.8920 2.2198 6.7599 Frc consts -- 3.8997 0.0575 0.6232 IR Inten -- 5.8101 1.5795 0.0001 Raman Activ -- 0.0000 0.0000 17.0553 Depolar (P) -- 0.7500 0.7500 0.3807 Depolar (U) -- 0.8571 0.8571 0.5515 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 2 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 5 1 -0.20 0.04 -0.05 -0.16 0.20 0.15 0.15 0.02 0.01 6 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 7 1 0.20 0.04 0.05 0.16 0.20 -0.15 0.15 -0.02 0.01 8 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 9 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.25 0.00 -0.03 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 13 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 14 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 15 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 16 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 418.9845 422.2373 497.4454 Red. masses -- 4.3756 1.9977 1.8042 Frc consts -- 0.4526 0.2098 0.2630 IR Inten -- 0.0000 6.3430 0.0000 Raman Activ -- 17.2564 0.0000 3.8856 Depolar (P) -- 0.7500 0.3662 0.5440 Depolar (U) -- 0.8571 0.5361 0.7046 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.03 0.28 5 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.35 0.08 6 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.35 0.08 8 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.03 0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 14 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 7 8 9 A A A Frequencies -- 528.1703 574.6732 876.1392 Red. masses -- 1.5782 2.6368 1.6000 Frc consts -- 0.2594 0.5131 0.7236 IR Inten -- 1.2900 0.0000 169.8179 Raman Activ -- 0.0002 36.1242 0.0719 Depolar (P) -- 0.6770 0.7494 0.7248 Depolar (U) -- 0.8074 0.8567 0.8405 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.16 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.37 0.00 -0.19 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 4 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.39 -0.03 -0.13 5 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.04 0.04 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 7 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.04 0.04 8 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.39 0.03 -0.13 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.29 0.00 -0.16 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.00 12 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.33 0.03 -0.10 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.00 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.13 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.33 -0.03 -0.10 10 11 12 A A A Frequencies -- 876.6886 904.8218 909.5939 Red. masses -- 1.3923 1.1812 1.1443 Frc consts -- 0.6305 0.5698 0.5578 IR Inten -- 1.2558 30.2459 0.0023 Raman Activ -- 9.6730 0.0001 0.7441 Depolar (P) -- 0.7229 0.7500 0.7500 Depolar (U) -- 0.8391 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.39 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 3 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 0.28 -0.02 0.15 -0.42 -0.02 -0.17 0.20 -0.11 0.25 5 1 -0.12 0.05 -0.03 -0.18 -0.03 -0.05 -0.29 0.19 -0.07 6 6 0.00 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 -0.12 -0.05 -0.03 0.18 -0.03 0.05 0.29 0.19 0.07 8 1 0.28 0.02 0.15 0.42 -0.02 0.17 -0.20 -0.11 -0.25 9 6 0.12 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.44 0.00 -0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 -0.34 -0.02 -0.16 0.42 -0.02 0.16 0.21 0.11 0.26 13 1 0.15 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 14 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 15 1 0.15 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 16 1 -0.34 0.02 -0.16 -0.42 -0.02 -0.16 -0.21 0.11 -0.26 13 14 15 A A A Frequencies -- 1019.1298 1087.2494 1097.1082 Red. masses -- 1.2968 1.9442 1.2724 Frc consts -- 0.7936 1.3541 0.9023 IR Inten -- 3.4881 0.0003 38.5105 Raman Activ -- 0.0000 36.1173 0.0005 Depolar (P) -- 0.7499 0.1284 0.0821 Depolar (U) -- 0.8571 0.2276 0.1517 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 4 1 0.02 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 5 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.24 -0.08 0.05 6 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 7 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 8 1 -0.02 -0.15 -0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.18 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 -0.01 -0.15 -0.22 0.14 0.22 0.28 -0.12 -0.14 -0.20 13 1 0.24 0.29 0.10 0.03 -0.09 0.01 0.25 0.08 0.05 14 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 15 1 -0.24 0.29 -0.10 0.03 0.09 0.01 0.25 -0.08 0.05 16 1 0.01 -0.15 0.22 0.14 -0.22 0.28 -0.12 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.2556 1135.4443 1137.0039 Red. masses -- 1.0526 1.7034 1.0261 Frc consts -- 0.7603 1.2939 0.7815 IR Inten -- 0.0000 4.2459 2.7773 Raman Activ -- 3.5536 0.0000 0.0001 Depolar (P) -- 0.7500 0.7084 0.7500 Depolar (U) -- 0.8571 0.8293 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 3 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 4 1 -0.25 -0.16 0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 5 1 0.22 0.25 0.02 0.04 0.02 0.04 0.35 0.18 0.08 6 6 -0.01 -0.01 0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 7 1 -0.22 0.25 -0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 8 1 0.25 -0.16 -0.10 -0.31 0.27 0.10 0.24 -0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 -0.01 -0.01 -0.01 12 1 -0.26 0.16 0.10 -0.31 0.27 0.10 0.24 -0.12 -0.06 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 -0.35 0.18 -0.08 14 6 -0.01 0.01 0.03 0.02 -0.11 0.02 0.01 -0.01 0.01 15 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 0.35 0.18 0.08 16 1 0.26 0.16 -0.10 -0.31 -0.27 0.10 -0.24 -0.12 0.06 19 20 21 A A A Frequencies -- 1164.7659 1221.8055 1246.9720 Red. masses -- 1.2578 1.1707 1.2331 Frc consts -- 1.0054 1.0296 1.1297 IR Inten -- 0.0000 0.0001 0.0000 Raman Activ -- 20.9391 12.4347 7.7260 Depolar (P) -- 0.6618 0.0849 0.7500 Depolar (U) -- 0.7965 0.1565 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 4 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 5 1 -0.16 0.00 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 6 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 7 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 8 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 9 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 13 1 0.16 0.00 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 15 1 0.16 0.00 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1266.7718 1367.6483 1391.7235 Red. masses -- 1.3425 1.4597 1.8742 Frc consts -- 1.2693 1.6086 2.1388 IR Inten -- 6.1772 2.9329 0.0000 Raman Activ -- 0.0002 0.0000 23.8818 Depolar (P) -- 0.1501 0.7500 0.2096 Depolar (U) -- 0.2610 0.8571 0.3466 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.03 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 5 1 0.40 0.08 0.07 -0.19 -0.19 0.02 0.19 0.39 -0.03 6 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 7 1 0.40 -0.08 0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 8 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 9 6 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 0.23 0.03 0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 13 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 14 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 15 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.6711 1414.5138 1575.0978 Red. masses -- 1.3653 1.9635 1.4011 Frc consts -- 1.6030 2.3147 2.0480 IR Inten -- 0.0000 1.1769 4.9327 Raman Activ -- 26.1597 0.0001 0.0000 Depolar (P) -- 0.7500 0.3760 0.7500 Depolar (U) -- 0.8571 0.5465 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 5 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 13 1 0.07 -0.20 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 14 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 15 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.8743 1677.7142 1679.5076 Red. masses -- 1.2444 1.4323 1.2232 Frc consts -- 1.8908 2.3752 2.0329 IR Inten -- 0.0000 0.1942 11.5293 Raman Activ -- 18.4031 0.0000 0.0684 Depolar (P) -- 0.7500 0.7500 0.7463 Depolar (U) -- 0.8571 0.8571 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 0.01 0.05 -0.03 4 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 -0.07 -0.14 0.30 5 1 -0.08 0.26 0.01 -0.11 0.34 0.03 0.07 -0.31 -0.04 6 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 0.01 -0.05 -0.03 7 1 0.08 0.26 -0.01 0.11 0.34 -0.03 0.07 0.31 -0.04 8 1 -0.07 0.19 0.29 0.01 0.08 0.29 -0.07 0.14 0.30 9 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 -0.01 -0.07 -0.03 0.01 -0.06 -0.04 12 1 0.07 -0.19 -0.29 0.01 0.08 0.29 -0.07 0.16 0.34 13 1 -0.08 -0.26 0.01 0.11 0.34 -0.03 0.08 0.35 -0.05 14 6 0.00 0.00 -0.02 0.01 -0.07 0.03 0.01 0.06 -0.04 15 1 0.08 -0.26 -0.01 -0.11 0.34 0.03 0.08 -0.35 -0.05 16 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 -0.07 -0.16 0.34 31 32 33 A A A Frequencies -- 1680.7280 1732.0669 3299.0434 Red. masses -- 1.2187 2.5164 1.0604 Frc consts -- 2.0283 4.4480 6.7997 IR Inten -- 0.0449 0.0000 18.9056 Raman Activ -- 18.6288 3.3902 0.2580 Depolar (P) -- 0.7470 0.7500 0.2129 Depolar (U) -- 0.8552 0.8571 0.3511 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.11 0.00 -0.27 3 6 0.01 0.06 -0.04 0.02 0.12 -0.03 0.01 -0.03 0.01 4 1 -0.06 -0.16 0.35 -0.03 -0.02 0.22 -0.11 0.33 0.17 5 1 0.08 -0.34 -0.05 0.04 -0.32 -0.06 0.05 0.01 -0.26 6 6 0.01 -0.06 -0.04 -0.02 0.12 0.03 0.01 0.03 0.01 7 1 0.08 0.34 -0.05 -0.04 -0.32 0.06 0.05 -0.01 -0.26 8 1 -0.06 0.16 0.35 0.03 -0.02 -0.22 -0.11 -0.33 0.17 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.24 11 6 -0.01 0.05 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 0.05 -0.14 -0.31 -0.03 0.02 0.22 -0.10 -0.31 0.16 13 1 -0.07 -0.30 0.04 0.04 0.32 -0.06 0.04 -0.01 -0.25 14 6 -0.01 -0.05 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 -0.07 0.30 0.04 -0.04 0.32 0.06 0.04 0.01 -0.25 16 1 0.05 0.14 -0.31 0.03 0.02 -0.22 -0.10 0.31 0.16 34 35 36 A A A Frequencies -- 3299.5005 3303.9028 3305.8673 Red. masses -- 1.0589 1.0632 1.0571 Frc consts -- 6.7920 6.8376 6.8066 IR Inten -- 0.0393 0.0294 42.1233 Raman Activ -- 48.8696 151.2959 0.0349 Depolar (P) -- 0.7500 0.2616 0.7500 Depolar (U) -- 0.8571 0.4148 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.14 0.00 0.34 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.01 4 1 0.11 -0.33 -0.17 0.10 -0.28 -0.15 -0.11 0.30 0.16 5 1 -0.05 -0.01 0.33 -0.04 -0.01 0.22 0.05 0.01 -0.32 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 7 1 0.05 -0.01 -0.33 -0.04 0.01 0.22 -0.05 0.01 0.32 8 1 -0.11 -0.33 0.17 0.10 0.28 -0.15 0.11 0.30 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.15 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 0.11 0.31 -0.16 -0.11 -0.31 0.16 0.11 0.32 -0.17 13 1 -0.05 0.01 0.31 0.04 -0.01 -0.24 -0.06 0.02 0.34 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.05 0.01 -0.31 0.04 0.01 -0.24 0.06 0.02 -0.34 16 1 -0.11 0.31 0.16 -0.11 0.31 0.16 -0.11 0.32 0.17 37 38 39 A A A Frequencies -- 3317.0706 3319.6039 3372.4039 Red. masses -- 1.0878 1.0839 1.1146 Frc consts -- 7.0522 7.0373 7.4689 IR Inten -- 26.4858 0.0015 6.1359 Raman Activ -- 0.0217 317.9295 0.1024 Depolar (P) -- 0.0956 0.1435 0.7500 Depolar (U) -- 0.1745 0.2510 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.53 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.30 0.14 5 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.37 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 7 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.37 8 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.28 -0.14 13 1 0.04 -0.01 -0.22 -0.04 0.01 0.26 0.06 -0.03 -0.35 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 15 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.35 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.28 0.14 40 41 42 A A A Frequencies -- 3378.0609 3378.3868 3382.9346 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4935 7.4883 7.4990 IR Inten -- 0.0784 0.0111 43.2777 Raman Activ -- 124.2855 92.6948 0.2229 Depolar (P) -- 0.6453 0.7500 0.6057 Depolar (U) -- 0.7844 0.8571 0.7545 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.17 0.00 0.00 0.00 -0.06 0.00 0.15 3 6 -0.01 0.02 0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 4 1 0.10 -0.29 -0.14 0.09 -0.27 -0.13 -0.09 0.26 0.12 5 1 0.06 0.03 -0.36 0.05 0.03 -0.36 -0.05 -0.03 0.35 6 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 0.01 0.02 -0.04 7 1 0.06 -0.03 -0.36 -0.05 0.03 0.36 -0.05 0.03 0.35 8 1 0.10 0.29 -0.14 -0.09 -0.27 0.13 -0.09 -0.26 0.12 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.15 0.00 0.00 0.00 -0.07 0.00 0.17 11 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 12 1 -0.09 -0.27 0.13 0.10 0.29 -0.14 -0.09 -0.28 0.13 13 1 -0.06 0.03 0.33 0.06 -0.03 -0.39 -0.06 0.03 0.38 14 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.06 -0.03 0.33 -0.06 -0.03 0.39 -0.06 -0.03 0.38 16 1 -0.09 0.27 0.13 -0.10 0.29 0.14 -0.09 0.28 0.13 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 -- 393.08181 447.60990 730.22811 X 0.99991 0.00000 -0.01378 Y 0.00000 1.00000 0.00000 Z 0.01378 0.00000 0.99991 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22035 0.19350 0.11861 Rotational constants (GHZ): 4.59126 4.03195 2.47148 1 imaginary frequencies ignored. Zero-point vibrational energy 400694.4 (Joules/Mol) 95.76826 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.76 569.12 602.82 607.50 715.71 (Kelvin) 759.92 826.83 1260.57 1261.36 1301.84 1308.70 1466.30 1564.31 1578.49 1593.09 1633.65 1635.89 1675.84 1757.90 1794.11 1822.60 1967.74 2002.38 2031.08 2035.17 2266.21 2310.49 2413.85 2416.43 2418.19 2492.05 4746.58 4747.24 4753.57 4756.40 4772.52 4776.16 4852.13 4860.27 4860.74 4867.28 Zero-point correction= 0.152616 (Hartree/Particle) Thermal correction to Energy= 0.157976 Thermal correction to Enthalpy= 0.158920 Thermal correction to Gibbs Free Energy= 0.124111 Sum of electronic and zero-point Energies= -231.466705 Sum of electronic and thermal Energies= -231.461346 Sum of electronic and thermal Enthalpies= -231.460402 Sum of electronic and thermal Free Energies= -231.495211 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.131 20.850 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.354 14.889 7.779 Vibration 1 0.642 1.826 2.046 Vibration 2 0.762 1.480 0.979 Vibration 3 0.782 1.429 0.895 Vibration 4 0.785 1.422 0.884 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.818848D-57 -57.086797 -131.447207 Total V=0 0.129343D+14 13.111743 30.190903 Vib (Bot) 0.218343D-69 -69.660861 -160.400060 Vib (Bot) 1 0.947095D+00 -0.023607 -0.054356 Vib (Bot) 2 0.452053D+00 -0.344811 -0.793956 Vib (Bot) 3 0.419408D+00 -0.377363 -0.868910 Vib (Bot) 4 0.415143D+00 -0.381803 -0.879133 Vib (Bot) 5 0.331143D+00 -0.479985 -1.105206 Vib (Bot) 6 0.303314D+00 -0.518108 -1.192987 Vib (Bot) 7 0.266576D+00 -0.574178 -1.322095 Vib (V=0) 0.344888D+01 0.537678 1.238050 Vib (V=0) 1 0.157098D+01 0.196169 0.451697 Vib (V=0) 2 0.117406D+01 0.069689 0.160465 Vib (V=0) 3 0.115261D+01 0.061683 0.142031 Vib (V=0) 4 0.114988D+01 0.060652 0.139657 Vib (V=0) 5 0.109971D+01 0.041279 0.095049 Vib (V=0) 6 0.108481D+01 0.035353 0.081402 Vib (V=0) 7 0.106662D+01 0.028011 0.064499 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128312D+06 5.108267 11.762219 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000100979 -0.000034631 -0.000000204 2 1 -0.000020283 0.000020653 0.000000000 3 6 -0.000077602 0.000021908 -0.000033796 4 1 -0.000029932 0.000023660 0.000085473 5 1 0.000026127 -0.000008521 -0.000029439 6 6 -0.000077626 0.000021809 0.000033990 7 1 0.000026121 -0.000008527 0.000029431 8 1 -0.000029917 0.000023668 -0.000085465 9 6 -0.000009594 0.000149721 0.000000438 10 1 -0.000013156 0.000010530 0.000000004 11 6 0.000022830 -0.000101383 -0.000031517 12 1 0.000019194 0.000007353 -0.000003471 13 1 0.000010547 -0.000016019 -0.000025204 14 6 0.000022632 -0.000101555 0.000031108 15 1 0.000010526 -0.000016016 0.000025177 16 1 0.000019156 0.000007353 0.000003474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149721 RMS 0.000045081 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065420 RMS 0.000018259 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 --- -0.05538 0.00455 0.00934 0.01312 0.01401 Eigenvalues --- 0.01444 0.01656 0.01821 0.02443 0.02799 Eigenvalues --- 0.02979 0.03903 0.04437 0.04519 0.04916 Eigenvalues --- 0.05342 0.05788 0.05983 0.06294 0.06564 Eigenvalues --- 0.07863 0.07966 0.08011 0.10911 0.13827 Eigenvalues --- 0.14692 0.15155 0.15697 0.33593 0.34618 Eigenvalues --- 0.35091 0.35615 0.35757 0.38779 0.38932 Eigenvalues --- 0.39479 0.39534 0.39604 0.39669 0.45551 Eigenvalues --- 0.51410 0.54361 Eigenvectors required to have negative eigenvalues: R6 R10 R11 R7 D43 1 -0.44934 0.44934 0.19972 -0.19972 0.13823 D50 D11 D4 R2 R3 1 0.13823 0.13807 0.13807 0.13571 -0.13571 Angle between quadratic step and forces= 45.79 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00072361 RMS(Int)= 0.00000047 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00001 0.00000 0.00004 0.00004 2.03306 R2 2.62524 0.00001 0.00000 0.00010 0.00010 2.62534 R3 2.62524 0.00001 0.00000 0.00010 0.00010 2.62534 R4 2.03348 -0.00007 0.00000 -0.00015 -0.00015 2.03333 R5 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R6 3.81984 -0.00003 0.00000 -0.00178 -0.00178 3.81806 R7 4.97424 -0.00002 0.00000 -0.00108 -0.00108 4.97316 R8 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R9 2.03348 -0.00007 0.00000 -0.00015 -0.00015 2.03333 R10 3.81984 -0.00003 0.00000 -0.00178 -0.00178 3.81806 R11 4.97424 -0.00002 0.00000 -0.00108 -0.00108 4.97316 R12 2.03303 0.00000 0.00000 0.00003 0.00003 2.03306 R13 2.62522 0.00001 0.00000 0.00011 0.00011 2.62534 R14 2.62522 0.00001 0.00000 0.00011 0.00011 2.62534 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R17 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R18 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 2.06315 0.00000 0.00000 -0.00032 -0.00032 2.06283 A2 2.06315 0.00000 0.00000 -0.00032 -0.00032 2.06283 A3 2.10297 -0.00001 0.00000 0.00017 0.00017 2.10314 A4 2.07774 -0.00002 0.00000 -0.00067 -0.00067 2.07708 A5 2.07442 0.00001 0.00000 0.00033 0.00033 2.07474 A6 1.77733 0.00001 0.00000 0.00029 0.00029 1.77762 A7 1.98651 0.00001 0.00000 0.00000 0.00000 1.98651 A8 1.75574 0.00000 0.00000 -0.00045 -0.00045 1.75528 A9 1.68236 0.00001 0.00000 0.00080 0.00080 1.68316 A10 1.20125 0.00001 0.00000 -0.00009 -0.00009 1.20116 A11 2.07442 0.00001 0.00000 0.00033 0.00033 2.07474 A12 2.07774 -0.00002 0.00000 -0.00067 -0.00067 2.07708 A13 1.77733 0.00001 0.00000 0.00029 0.00029 1.77762 A14 1.98651 0.00001 0.00000 0.00000 0.00000 1.98651 A15 1.68236 0.00001 0.00000 0.00080 0.00080 1.68316 A16 1.75574 0.00000 0.00000 -0.00045 -0.00045 1.75528 A17 1.20125 0.00001 0.00000 -0.00009 -0.00009 1.20116 A18 2.06316 -0.00002 0.00000 -0.00033 -0.00033 2.06283 A19 2.06316 -0.00002 0.00000 -0.00033 -0.00033 2.06283 A20 2.10264 0.00003 0.00000 0.00050 0.00050 2.10314 A21 1.77698 0.00000 0.00000 0.00064 0.00064 1.77762 A22 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A23 1.68352 -0.00002 0.00000 -0.00036 -0.00036 1.68316 A24 2.07724 0.00002 0.00000 -0.00016 -0.00016 2.07708 A25 2.07458 -0.00001 0.00000 0.00016 0.00016 2.07474 A26 1.98684 -0.00001 0.00000 -0.00033 -0.00033 1.98651 A27 1.20188 -0.00002 0.00000 -0.00072 -0.00072 1.20116 A28 1.77698 0.00000 0.00000 0.00064 0.00064 1.77762 A29 1.68352 -0.00002 0.00000 -0.00036 -0.00036 1.68316 A30 1.75502 0.00001 0.00000 0.00026 0.00026 1.75528 A31 2.07458 -0.00001 0.00000 0.00016 0.00016 2.07474 A32 2.07724 0.00002 0.00000 -0.00016 -0.00016 2.07708 A33 1.98684 -0.00001 0.00000 -0.00033 -0.00033 1.98651 A34 1.20188 -0.00002 0.00000 -0.00072 -0.00072 1.20116 D1 0.31515 0.00001 0.00000 0.00041 0.00041 0.31556 D2 2.87124 -0.00001 0.00000 -0.00020 -0.00020 2.87104 D3 -1.59329 0.00002 0.00000 0.00105 0.00105 -1.59224 D4 3.10384 -0.00001 0.00000 -0.00115 -0.00115 3.10268 D5 -0.62326 -0.00002 0.00000 -0.00177 -0.00177 -0.62503 D6 1.19539 0.00000 0.00000 -0.00051 -0.00051 1.19487 D7 -2.87124 0.00001 0.00000 0.00020 0.00020 -2.87104 D8 -0.31515 -0.00001 0.00000 -0.00041 -0.00041 -0.31556 D9 1.59329 -0.00002 0.00000 -0.00105 -0.00105 1.59224 D10 0.62326 0.00002 0.00000 0.00177 0.00177 0.62503 D11 -3.10384 0.00001 0.00000 0.00115 0.00115 -3.10268 D12 -1.19539 0.00000 0.00000 0.00051 0.00051 -1.19487 D13 -2.29937 0.00000 0.00000 -0.00019 -0.00019 -2.29956 D14 1.39973 0.00001 0.00000 0.00027 0.00027 1.40001 D15 -0.37895 0.00000 0.00000 -0.00041 -0.00041 -0.37936 D16 -0.96024 0.00002 0.00000 0.00074 0.00074 -0.95950 D17 -3.10512 -0.00001 0.00000 0.00059 0.00059 -3.10454 D18 1.15743 0.00000 0.00000 0.00097 0.00097 1.15839 D19 -3.10606 0.00004 0.00000 0.00153 0.00153 -3.10454 D20 1.03224 0.00001 0.00000 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Threshold Converged? 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MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 27 15:28:28 2015.