Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5028. 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 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 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=2,140=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=1/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.63611 -2.60033 -0.1372 H 1.67813 -2.69974 -1.20572 H 2.56027 -2.43395 0.3805 C 0.42955 -2.68456 0.54474 H 0.44877 -2.57736 1.61479 C -0.80008 -2.89809 -0.06389 H -0.88017 -3.01246 -1.12871 H -1.70479 -2.95518 0.50884 C -1.23694 -0.74939 0.44791 H -1.16566 -0.66911 1.51649 H -2.21468 -0.87385 0.02566 C -0.10431 -0.69376 -0.35333 H -0.23689 -0.77973 -1.41724 C 1.18813 -0.53448 0.12861 H 1.38096 -0.44346 1.18117 H 2.03088 -0.49754 -0.53333 Add virtual bond connecting atoms C9 and C6 Dist= 4.25D+00. Add virtual bond connecting atoms C9 and H8 Dist= 4.26D+00. Add virtual bond connecting atoms H11 and H8 Dist= 4.15D+00. Add virtual bond connecting atoms C12 and C4 Dist= 4.25D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.03D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1305 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3885 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.2483 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0739 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0723 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.2516 calculate D2E/DX2 analytically ! ! R11 R(8,9) 2.2557 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1967 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3885 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0739 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4522 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1334 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.8333 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.4144 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 88.311 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 79.3284 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.8424 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 124.3035 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 87.5036 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 117.8541 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 108.2631 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 75.5705 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 121.1329 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 121.4156 calculate D2E/DX2 analytically ! ! A15 A(4,6,9) 85.7232 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 117.4515 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 108.2121 calculate D2E/DX2 analytically ! ! A18 A(6,8,11) 91.5997 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 106.5365 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 88.6614 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 75.4516 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 93.4391 calculate D2E/DX2 analytically ! ! A23 A(8,9,12) 102.9416 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 117.4522 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 121.1334 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 121.4144 calculate D2E/DX2 analytically ! ! A27 A(4,12,9) 85.8546 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 110.7079 calculate D2E/DX2 analytically ! ! A29 A(4,12,14) 75.0436 calculate D2E/DX2 analytically ! ! A30 A(9,12,13) 117.8424 calculate D2E/DX2 analytically ! ! A31 A(9,12,14) 124.3035 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 117.8541 calculate D2E/DX2 analytically ! ! A33 A(1,14,12) 92.3604 calculate D2E/DX2 analytically ! ! A34 A(1,14,15) 99.5961 calculate D2E/DX2 analytically ! ! A35 A(1,14,16) 77.943 calculate D2E/DX2 analytically ! ! A36 A(12,14,15) 121.1329 calculate D2E/DX2 analytically ! ! A37 A(12,14,16) 121.4156 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 117.4515 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9986 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0003 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -70.6284 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -0.0012 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -179.9995 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) 109.3718 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -81.3609 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 98.6408 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,12) 28.0122 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) 70.2823 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -167.5921 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -51.3622 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) -171.9228 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -49.7972 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 66.4326 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -49.4986 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 72.627 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -171.1431 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 0.002 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,8) -179.9968 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,9) -108.7198 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) -179.9963 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) 0.0049 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,9) 71.282 calculate D2E/DX2 analytically ! ! D25 D(12,4,6,7) 76.7055 calculate D2E/DX2 analytically ! ! D26 D(12,4,6,8) -103.2933 calculate D2E/DX2 analytically ! ! D27 D(12,4,6,9) -32.0162 calculate D2E/DX2 analytically ! ! D28 D(1,4,12,9) -174.3119 calculate D2E/DX2 analytically ! ! D29 D(1,4,12,13) 67.4453 calculate D2E/DX2 analytically ! ! D30 D(1,4,12,14) -47.1385 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,9) -55.7639 calculate D2E/DX2 analytically ! ! D32 D(5,4,12,13) -174.0067 calculate D2E/DX2 analytically ! ! D33 D(5,4,12,14) 71.4095 calculate D2E/DX2 analytically ! ! D34 D(6,4,12,9) 59.2678 calculate D2E/DX2 analytically ! ! D35 D(6,4,12,13) -58.975 calculate D2E/DX2 analytically ! ! D36 D(6,4,12,14) -173.5588 calculate D2E/DX2 analytically ! ! D37 D(4,6,8,11) 99.5617 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,11) -80.4371 calculate D2E/DX2 analytically ! ! D39 D(4,6,9,10) -59.5014 calculate D2E/DX2 analytically ! ! D40 D(4,6,9,11) -177.8017 calculate D2E/DX2 analytically ! ! D41 D(4,6,9,12) 59.1941 calculate D2E/DX2 analytically ! ! D42 D(7,6,9,10) 179.0854 calculate D2E/DX2 analytically ! ! D43 D(7,6,9,11) 60.7851 calculate D2E/DX2 analytically ! ! D44 D(7,6,9,12) -62.2191 calculate D2E/DX2 analytically ! ! D45 D(6,8,9,11) 122.2083 calculate D2E/DX2 analytically ! ! D46 D(6,9,12,4) -32.0301 calculate D2E/DX2 analytically ! ! D47 D(6,9,12,13) 79.2338 calculate D2E/DX2 analytically ! ! D48 D(6,9,12,14) -100.7645 calculate D2E/DX2 analytically ! ! D49 D(8,9,12,4) -33.4295 calculate D2E/DX2 analytically ! ! D50 D(8,9,12,13) 77.8344 calculate D2E/DX2 analytically ! ! D51 D(8,9,12,14) -102.1638 calculate D2E/DX2 analytically ! ! D52 D(10,9,12,4) 68.7346 calculate D2E/DX2 analytically ! ! D53 D(10,9,12,13) 179.9986 calculate D2E/DX2 analytically ! ! D54 D(10,9,12,14) 0.0003 calculate D2E/DX2 analytically ! ! D55 D(11,9,12,4) -111.2652 calculate D2E/DX2 analytically ! ! D56 D(11,9,12,13) -0.0012 calculate D2E/DX2 analytically ! ! D57 D(11,9,12,14) -179.9995 calculate D2E/DX2 analytically ! ! D58 D(4,12,14,1) 28.5328 calculate D2E/DX2 analytically ! ! D59 D(4,12,14,15) -74.1654 calculate D2E/DX2 analytically ! ! D60 D(4,12,14,16) 105.8358 calculate D2E/DX2 analytically ! ! D61 D(9,12,14,1) 102.7002 calculate D2E/DX2 analytically ! ! D62 D(9,12,14,15) 0.002 calculate D2E/DX2 analytically ! ! D63 D(9,12,14,16) -179.9968 calculate D2E/DX2 analytically ! ! D64 D(13,12,14,1) -77.298 calculate D2E/DX2 analytically ! ! D65 D(13,12,14,15) -179.9963 calculate D2E/DX2 analytically ! ! D66 D(13,12,14,16) 0.0049 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 1.636113 -2.600334 -0.137203 2 1 0 1.678130 -2.699743 -1.205720 3 1 0 2.560268 -2.433948 0.380498 4 6 0 0.429550 -2.684557 0.544740 5 1 0 0.448766 -2.577356 1.614791 6 6 0 -0.800079 -2.898094 -0.063888 7 1 0 -0.880170 -3.012465 -1.128714 8 1 0 -1.704790 -2.955182 0.508840 9 6 0 -1.236937 -0.749390 0.447912 10 1 0 -1.165663 -0.669110 1.516487 11 1 0 -2.214678 -0.873850 0.025664 12 6 0 -0.104306 -0.693756 -0.353327 13 1 0 -0.236885 -0.779726 -1.417236 14 6 0 1.188125 -0.534477 0.128613 15 1 0 1.380956 -0.443462 1.181173 16 1 0 2.030883 -0.497542 -0.533334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073954 0.000000 3 H 1.072269 1.834367 0.000000 4 C 1.388500 2.150185 2.151683 0.000000 5 H 2.116554 3.079220 2.449996 1.075579 0.000000 6 C 2.455416 2.735808 3.421234 1.388530 2.116707 7 H 2.735805 2.578493 3.801186 2.150196 3.079320 8 H 3.421245 3.801199 4.298706 2.151728 2.450242 9 C 3.467385 3.877627 4.154641 2.555665 2.746754 10 H 3.783420 4.429565 4.276411 2.747913 2.501490 11 H 4.223252 4.472599 5.035863 3.246542 3.538529 12 C 2.590522 2.815606 3.265995 2.248292 2.779807 13 H 2.908817 2.720016 3.713807 2.814581 3.590930 14 C 2.130520 2.590159 2.356737 2.317637 2.632249 15 H 2.540731 3.297935 2.448242 2.516491 2.368651 16 H 2.175890 2.329427 2.205676 2.917113 3.382774 6 7 8 9 10 6 C 0.000000 7 H 1.073942 0.000000 8 H 1.072277 1.834356 0.000000 9 C 2.251602 2.781104 2.255685 0.000000 10 H 2.756739 3.545407 2.555804 1.073954 0.000000 11 H 2.471168 2.772575 2.196676 1.072269 1.834367 12 C 2.329589 2.565074 2.901539 1.388500 2.150185 13 H 2.576087 2.341406 3.255322 2.116554 3.079220 14 C 3.094625 3.463978 3.791219 2.455416 2.735808 15 H 3.511739 4.128928 4.035170 2.735805 2.578493 16 H 3.741307 3.892756 4.591446 3.421245 3.801199 11 12 13 14 15 11 H 0.000000 12 C 2.151683 0.000000 13 H 2.449996 1.075579 0.000000 14 C 3.421234 1.388530 2.116707 0.000000 15 H 3.801186 2.150196 3.079320 1.073942 0.000000 16 H 4.298706 2.151728 2.450242 1.072277 1.834356 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 -1.675460 0.398352 -0.108593 2 1 0 -1.828979 0.463944 -1.169492 3 1 0 -2.456727 -0.044220 0.477507 4 6 0 -0.508733 0.869595 0.478444 5 1 0 -0.410528 0.777272 1.545544 6 6 0 0.539439 1.452171 -0.221523 7 1 0 0.496927 1.570619 -1.288066 8 1 0 1.420930 1.800653 0.279788 9 6 0 1.671659 -0.440539 0.231734 10 1 0 1.712014 -0.523806 1.301694 11 1 0 2.524211 -0.019416 -0.263818 12 6 0 0.556598 -0.863007 -0.479667 13 1 0 0.572768 -0.754890 -1.549676 14 6 0 -0.577882 -1.415801 0.099460 15 1 0 -0.650299 -1.547918 1.162781 16 1 0 -1.414046 -1.726865 -0.495390 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9461653 4.0430442 2.6586959 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 235.8277351467 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= 8.45D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724699. 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) = -231.498591437 A.U. after 14 cycles NFock= 14 Conv=0.34D-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 canonical form, NReq=4701052. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.98D-02 1.04D-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= 1.74D-03 1.39D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.85D-05 9.43D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.80D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 9.10D-10 4.13D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.59D-12 2.72D-07. 34 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.99D-14 1.87D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 304 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18157 -11.18008 -11.16037 -11.15714 -11.15540 Alpha occ. eigenvalues -- -11.15356 -1.12071 -1.02060 -0.95987 -0.87102 Alpha occ. eigenvalues -- -0.77001 -0.76298 -0.65019 -0.63913 -0.61269 Alpha occ. eigenvalues -- -0.58836 -0.54988 -0.52082 -0.51423 -0.50092 Alpha occ. eigenvalues -- -0.49139 -0.28446 -0.24406 Alpha virt. eigenvalues -- 0.12062 0.21097 0.25854 0.26293 0.27104 Alpha virt. eigenvalues -- 0.30036 0.32049 0.33646 0.35894 0.37771 Alpha virt. eigenvalues -- 0.38224 0.38462 0.44200 0.52556 0.54744 Alpha virt. eigenvalues -- 0.57288 0.61758 0.87024 0.88316 0.92869 Alpha virt. eigenvalues -- 0.93439 0.97029 1.01668 1.03431 1.06296 Alpha virt. eigenvalues -- 1.07171 1.08504 1.09872 1.15909 1.19986 Alpha virt. eigenvalues -- 1.24392 1.29194 1.30014 1.32553 1.35184 Alpha virt. eigenvalues -- 1.35669 1.38728 1.41187 1.41770 1.42953 Alpha virt. eigenvalues -- 1.47689 1.56195 1.58604 1.66053 1.78893 Alpha virt. eigenvalues -- 1.83568 1.86831 2.10059 2.18947 2.38917 Alpha virt. eigenvalues -- 2.58880 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.370812 0.396013 0.392602 0.452405 -0.040245 -0.092971 2 H 0.396013 0.453724 -0.019728 -0.050707 0.001806 0.002046 3 H 0.392602 -0.019728 0.449096 -0.045906 -0.001233 0.002471 4 C 0.452405 -0.050707 -0.045906 5.543079 0.406942 0.528392 5 H -0.040245 0.001806 -0.001233 0.406942 0.444462 -0.036488 6 C -0.092971 0.002046 0.002471 0.528392 -0.036488 5.441508 7 H 0.001368 0.001423 0.000011 -0.054358 0.001860 0.400112 8 H 0.002458 0.000008 -0.000044 -0.046490 -0.001355 0.398694 9 C -0.007970 0.000180 -0.000012 -0.084916 0.000858 -0.012398 10 H 0.000212 0.000002 0.000001 0.000483 0.000722 -0.003236 11 H -0.000019 0.000002 0.000000 0.001054 0.000070 -0.006273 12 C -0.074565 0.000626 0.001417 -0.241770 -0.000404 -0.137820 13 H 0.001363 0.000545 0.000028 -0.000525 0.000079 -0.000488 14 C 0.037017 -0.008914 -0.012967 -0.138836 -0.000119 -0.040951 15 H -0.012148 0.000502 -0.000052 -0.002792 0.000282 0.001019 16 H -0.016489 -0.000813 -0.002892 -0.002109 0.000173 0.000449 7 8 9 10 11 12 1 C 0.001368 0.002458 -0.007970 0.000212 -0.000019 -0.074565 2 H 0.001423 0.000008 0.000180 0.000002 0.000002 0.000626 3 H 0.000011 -0.000044 -0.000012 0.000001 0.000000 0.001417 4 C -0.054358 -0.046490 -0.084916 0.000483 0.001054 -0.241770 5 H 0.001860 -0.001355 0.000858 0.000722 0.000070 -0.000404 6 C 0.400112 0.398694 -0.012398 -0.003236 -0.006273 -0.137820 7 H 0.468502 -0.020280 -0.004013 0.000152 0.000180 -0.000706 8 H -0.020280 0.459420 -0.010120 -0.000047 -0.002391 -0.003336 9 C -0.004013 -0.010120 5.334821 0.394719 0.392443 0.510919 10 H 0.000152 -0.000047 0.394719 0.456053 -0.020515 -0.052008 11 H 0.000180 -0.002391 0.392443 -0.020515 0.448308 -0.046162 12 C -0.000706 -0.003336 0.510919 -0.052008 -0.046162 5.530143 13 H 0.000062 0.000220 -0.037997 0.001806 -0.001279 0.406832 14 C 0.001024 0.000330 -0.090360 0.001738 0.002413 0.464623 15 H -0.000009 -0.000009 0.001785 0.001404 0.000015 -0.052634 16 H -0.000003 -0.000003 0.002454 0.000009 -0.000043 -0.045192 13 14 15 16 1 C 0.001363 0.037017 -0.012148 -0.016489 2 H 0.000545 -0.008914 0.000502 -0.000813 3 H 0.000028 -0.012967 -0.000052 -0.002892 4 C -0.000525 -0.138836 -0.002792 -0.002109 5 H 0.000079 -0.000119 0.000282 0.000173 6 C -0.000488 -0.040951 0.001019 0.000449 7 H 0.000062 0.001024 -0.000009 -0.000003 8 H 0.000220 0.000330 -0.000009 -0.000003 9 C -0.037997 -0.090360 0.001785 0.002454 10 H 0.001806 0.001738 0.001404 0.000009 11 H -0.001279 0.002413 0.000015 -0.000043 12 C 0.406832 0.464623 -0.052634 -0.045192 13 H 0.440971 -0.037491 0.001820 -0.001332 14 C -0.037491 5.491781 0.401242 0.396050 15 H 0.001820 0.401242 0.465463 -0.018971 16 H -0.001332 0.396050 -0.018971 0.453800 Mulliken charges: 1 1 C -0.409844 2 H 0.223286 3 H 0.237209 4 C -0.263948 5 H 0.222590 6 C -0.444066 7 H 0.204677 8 H 0.222944 9 C -0.390393 10 H 0.218506 11 H 0.232197 12 C -0.259962 13 H 0.225387 14 C -0.466579 15 H 0.213084 16 H 0.234911 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.050652 4 C -0.041358 6 C -0.016445 9 C 0.060310 12 C -0.034575 14 C -0.018584 APT charges: 1 1 C -0.857391 2 H 0.413924 3 H 0.497945 4 C -0.436107 5 H 0.420442 6 C -0.898970 7 H 0.398241 8 H 0.467230 9 C -0.862333 10 H 0.409627 11 H 0.516431 12 C -0.455422 13 H 0.429929 14 C -0.891699 15 H 0.388283 16 H 0.459869 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.054478 4 C -0.015665 6 C -0.033499 9 C 0.063726 12 C -0.025493 14 C -0.043547 Electronic spatial extent (au): = 546.3287 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0317 Y= -0.0980 Z= 0.0151 Tot= 0.1041 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.1994 YY= -47.2464 ZZ= -35.7093 XY= 4.2968 XZ= 1.0316 YZ= -1.5821 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5189 YY= -7.5280 ZZ= 4.0090 XY= 4.2968 XZ= 1.0316 YZ= -1.5821 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3629 YYY= -0.0134 ZZZ= -0.0080 XYY= 0.1333 XXY= 0.0156 XXZ= -0.0151 XZZ= -0.1854 YZZ= -0.1993 YYZ= -0.1531 XYZ= 0.1142 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.9566 YYYY= -339.3131 ZZZZ= -92.3491 XXXY= 19.8489 XXXZ= 1.1947 YYYX= 15.2890 YYYZ= -5.2252 ZZZX= 2.3806 ZZZY= -3.7457 XXYY= -114.0383 XXZZ= -72.5174 YYZZ= -65.2602 XXYZ= -1.9292 YYXZ= 2.8194 ZZXY= 2.0063 N-N= 2.358277351467D+02 E-N=-1.009898287288D+03 KE= 2.314245359781D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 86.458 7.468 64.478 5.175 -8.189 50.502 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023559666 0.026786903 0.023673063 2 1 0.000258866 -0.003836431 0.001317727 3 1 0.000913712 -0.014799352 0.001019048 4 6 -0.006211533 -0.141843738 0.001153556 5 1 -0.000002312 0.000958874 -0.001937539 6 6 0.031685469 -0.013228557 0.035945647 7 1 -0.001413719 -0.000392138 0.001534968 8 1 0.003938010 -0.014111572 0.001348099 9 6 0.032869185 0.004085147 -0.040748521 10 1 -0.000232536 -0.000030927 -0.000818482 11 1 0.000745508 0.009371936 -0.000607830 12 6 -0.032729271 0.129514315 0.002955762 13 1 0.000548722 -0.000267238 0.001940576 14 6 -0.003502388 -0.011213440 -0.022239968 15 1 0.000472454 0.005913386 -0.002594432 16 1 -0.003780502 0.023092831 -0.001941673 ------------------------------------------------------------------- Cartesian Forces: Max 0.141843738 RMS 0.031244201 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.061012370 RMS 0.011204750 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 --- -0.07233 -0.00541 0.00881 0.01107 0.01181 Eigenvalues --- 0.01399 0.01449 0.01722 0.01833 0.02148 Eigenvalues --- 0.02272 0.02635 0.02947 0.03306 0.03448 Eigenvalues --- 0.04789 0.05806 0.05973 0.06127 0.06438 Eigenvalues --- 0.06669 0.07093 0.07739 0.08265 0.09063 Eigenvalues --- 0.09985 0.10818 0.11418 0.30846 0.34034 Eigenvalues --- 0.37974 0.38888 0.39074 0.39489 0.39681 Eigenvalues --- 0.39843 0.39895 0.40058 0.40230 0.40415 Eigenvalues --- 0.41315 0.49415 Eigenvectors required to have negative eigenvalues: R4 R10 D20 D63 D26 1 -0.46989 0.36567 0.23733 0.20008 0.18441 D23 D66 R17 D4 D37 1 0.18352 0.17610 0.15688 0.15430 -0.14285 RFO step: Lambda0=2.121564468D-04 Lambda=-7.83766336D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.378 Iteration 1 RMS(Cart)= 0.03469350 RMS(Int)= 0.00095457 Iteration 2 RMS(Cart)= 0.00071738 RMS(Int)= 0.00072159 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00072159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02948 -0.00095 0.00000 -0.00114 -0.00114 2.02834 R2 2.02629 -0.00102 0.00000 0.00006 0.00006 2.02636 R3 2.62388 -0.01922 0.00000 -0.00665 -0.00568 2.61821 R4 4.02610 0.04040 0.00000 -0.01737 -0.01806 4.00804 R5 2.03255 -0.00183 0.00000 0.00018 0.00018 2.03273 R6 2.62394 -0.03553 0.00000 -0.02318 -0.02342 2.60052 R7 4.24866 0.06101 0.00000 0.19723 0.19745 4.44610 R8 2.02946 -0.00137 0.00000 -0.00015 -0.00015 2.02931 R9 2.02631 -0.00952 0.00000 -0.00657 -0.00635 2.01996 R10 4.25491 0.01761 0.00000 -0.05868 -0.05750 4.19741 R11 4.26263 0.01957 0.00000 0.04152 0.04142 4.30405 R12 4.15112 0.01317 0.00000 0.04833 0.04761 4.19873 R13 2.02948 -0.00083 0.00000 -0.00104 -0.00104 2.02844 R14 2.02629 -0.00579 0.00000 -0.00197 -0.00239 2.02390 R15 2.62388 -0.03318 0.00000 -0.01551 -0.01526 2.60862 R16 2.03255 -0.00197 0.00000 0.00023 0.00023 2.03277 R17 2.62394 -0.01162 0.00000 -0.01055 -0.01127 2.61267 R18 2.02946 -0.00196 0.00000 -0.00089 -0.00089 2.02857 R19 2.02631 -0.00098 0.00000 0.00050 0.00050 2.02681 A1 2.04993 0.00015 0.00000 0.00121 0.00116 2.05109 A2 2.11418 -0.00286 0.00000 -0.00068 -0.00068 2.11350 A3 1.79478 -0.01128 0.00000 -0.03494 -0.03509 1.75969 A4 2.11908 0.00271 0.00000 -0.00053 -0.00278 2.11630 A5 1.54132 0.00367 0.00000 0.02822 0.02791 1.56923 A6 1.38454 0.01804 0.00000 0.06597 0.06705 1.45160 A7 2.05674 0.00119 0.00000 0.00472 0.00539 2.06213 A8 2.16950 -0.00103 0.00000 -0.01263 -0.01496 2.15455 A9 1.52723 -0.01105 0.00000 -0.06819 -0.06756 1.45967 A10 2.05694 -0.00017 0.00000 0.00791 0.00813 2.06508 A11 1.88955 -0.00270 0.00000 0.04329 0.04287 1.93241 A12 1.31895 0.00351 0.00000 -0.02037 -0.02074 1.29821 A13 2.11417 0.00223 0.00000 -0.00423 -0.00430 2.10986 A14 2.11910 0.00243 0.00000 0.02270 0.02170 2.14080 A15 1.49615 0.00413 0.00000 0.03290 0.03347 1.52962 A16 2.04991 -0.00466 0.00000 -0.01847 -0.01801 2.03191 A17 1.88866 -0.01058 0.00000 -0.04725 -0.04778 1.84088 A18 1.59872 0.00049 0.00000 -0.03803 -0.03729 1.56143 A19 1.85941 -0.01204 0.00000 -0.04540 -0.04590 1.81351 A20 1.54743 -0.00276 0.00000 0.01395 0.01373 1.56116 A21 1.31688 0.01757 0.00000 0.06366 0.06474 1.38162 A22 1.63082 -0.00794 0.00000 -0.03559 -0.03524 1.59558 A23 1.79667 0.01294 0.00000 0.06225 0.06255 1.85922 A24 2.04993 0.00092 0.00000 -0.00335 -0.00324 2.04668 A25 2.11418 0.00100 0.00000 -0.00207 -0.00192 2.11225 A26 2.11908 -0.00192 0.00000 0.00542 0.00447 2.12355 A27 1.49845 -0.01217 0.00000 -0.06206 -0.06128 1.43717 A28 1.93222 -0.00335 0.00000 0.03560 0.03528 1.96750 A29 1.30976 0.00873 0.00000 -0.00719 -0.00778 1.30198 A30 2.05674 0.00237 0.00000 0.00295 0.00366 2.06040 A31 2.16950 0.00038 0.00000 -0.00589 -0.00769 2.16181 A32 2.05694 -0.00275 0.00000 0.00293 0.00314 2.06008 A33 1.61199 -0.00496 0.00000 0.01336 0.01377 1.62576 A34 1.73828 -0.00566 0.00000 -0.01478 -0.01542 1.72286 A35 1.36036 0.02134 0.00000 0.07065 0.07114 1.43150 A36 2.11417 0.00098 0.00000 0.00213 0.00160 2.11577 A37 2.11910 -0.00001 0.00000 -0.00065 -0.00238 2.11672 A38 2.04991 -0.00098 0.00000 -0.00149 -0.00203 2.04788 D1 3.14157 0.00154 0.00000 -0.02363 -0.02397 3.11760 D2 0.00001 -0.01089 0.00000 -0.08286 -0.08252 -0.08252 D3 -1.23270 -0.00739 0.00000 -0.01077 -0.01089 -1.24358 D4 -0.00002 0.01441 0.00000 0.05070 0.05058 0.05056 D5 -3.14158 0.00197 0.00000 -0.00853 -0.00797 3.13363 D6 1.90890 0.00548 0.00000 0.06356 0.06366 1.97256 D7 -1.42002 -0.00090 0.00000 -0.02611 -0.02562 -1.44563 D8 1.72161 -0.01334 0.00000 -0.08534 -0.08416 1.63744 D9 0.48890 -0.00984 0.00000 -0.01325 -0.01253 0.47638 D10 1.22666 0.00127 0.00000 -0.01454 -0.01399 1.21267 D11 -2.92503 0.00029 0.00000 -0.01162 -0.01174 -2.93678 D12 -0.89644 0.00194 0.00000 -0.00498 -0.00545 -0.90189 D13 -3.00062 0.00134 0.00000 -0.00949 -0.00968 -3.01030 D14 -0.86913 0.00035 0.00000 -0.00658 -0.00744 -0.87657 D15 1.15947 0.00200 0.00000 0.00006 -0.00115 1.15832 D16 -0.86391 0.00045 0.00000 -0.02706 -0.02552 -0.88944 D17 1.26758 -0.00053 0.00000 -0.02415 -0.02328 1.24430 D18 -2.98701 0.00112 0.00000 -0.01751 -0.01699 -3.00400 D19 0.00004 0.01319 0.00000 0.07004 0.06985 0.06989 D20 -3.14154 0.01691 0.00000 0.03203 0.03078 -3.11076 D21 -1.89752 0.02281 0.00000 0.10595 0.10601 -1.79151 D22 -3.14153 0.00076 0.00000 0.01081 0.01121 -3.13032 D23 0.00009 0.00447 0.00000 -0.02721 -0.02787 -0.02778 D24 1.24410 0.01038 0.00000 0.04671 0.04737 1.29148 D25 1.33876 0.00212 0.00000 -0.02761 -0.02661 1.31216 D26 -1.80281 0.00584 0.00000 -0.06562 -0.06569 -1.86849 D27 -0.55879 0.01174 0.00000 0.00830 0.00955 -0.54924 D28 -3.04232 0.00059 0.00000 -0.00831 -0.00777 -3.05009 D29 1.17714 0.00319 0.00000 0.00843 0.00925 1.18639 D30 -0.82272 0.00319 0.00000 0.01169 0.01242 -0.81031 D31 -0.97326 -0.00239 0.00000 -0.02168 -0.02200 -0.99526 D32 -3.03699 0.00022 0.00000 -0.00494 -0.00497 -3.04196 D33 1.24633 0.00021 0.00000 -0.00168 -0.00181 1.24452 D34 1.03442 -0.00136 0.00000 -0.02388 -0.02444 1.00998 D35 -1.02931 0.00125 0.00000 -0.00714 -0.00741 -1.03672 D36 -3.02917 0.00124 0.00000 -0.00388 -0.00425 -3.03342 D37 1.73768 0.00263 0.00000 0.05348 0.05508 1.79277 D38 -1.40389 0.00621 0.00000 0.01681 0.01764 -1.38625 D39 -1.03850 0.00156 0.00000 0.01263 0.01218 -1.02631 D40 -3.10322 0.00309 0.00000 0.01767 0.01728 -3.08594 D41 1.03313 0.00766 0.00000 0.02901 0.02710 1.06023 D42 3.12563 -0.00101 0.00000 0.01128 0.01161 3.13724 D43 1.06090 0.00052 0.00000 0.01633 0.01671 1.07761 D44 -1.08593 0.00510 0.00000 0.02766 0.02653 -1.05940 D45 2.13294 0.00335 0.00000 0.02357 0.02479 2.15773 D46 -0.55903 0.01385 0.00000 0.01939 0.01866 -0.54038 D47 1.38289 0.00379 0.00000 0.02686 0.02667 1.40956 D48 -1.75867 0.01225 0.00000 0.07361 0.07316 -1.68551 D49 -0.58346 0.01018 0.00000 0.00500 0.00416 -0.57929 D50 1.35847 0.00012 0.00000 0.01247 0.01217 1.37064 D51 -1.78310 0.00858 0.00000 0.05921 0.05867 -1.72442 D52 1.19965 0.00946 0.00000 0.00223 0.00200 1.20165 D53 3.14157 -0.00060 0.00000 0.00970 0.01002 -3.13160 D54 0.00001 0.00786 0.00000 0.05644 0.05651 0.05652 D55 -1.94194 0.00474 0.00000 -0.03845 -0.03921 -1.98116 D56 -0.00002 -0.00533 0.00000 -0.03098 -0.03120 -0.03123 D57 -3.14158 0.00314 0.00000 0.01576 0.01529 -3.12629 D58 0.49799 -0.01142 0.00000 -0.00625 -0.00750 0.49049 D59 -1.29443 -0.00180 0.00000 0.00245 0.00177 -1.29266 D60 1.84718 0.01061 0.00000 0.08511 0.08446 1.93165 D61 1.79246 -0.02056 0.00000 -0.08973 -0.09010 1.70236 D62 0.00004 -0.01093 0.00000 -0.08104 -0.08083 -0.08080 D63 -3.14154 0.00147 0.00000 0.00163 0.00186 -3.13968 D64 -1.34911 -0.01210 0.00000 -0.04299 -0.04361 -1.39272 D65 -3.14153 -0.00247 0.00000 -0.03429 -0.03434 3.10731 D66 0.00009 0.00993 0.00000 0.04837 0.04835 0.04843 Item Value Threshold Converged? Maximum Force 0.061012 0.000450 NO RMS Force 0.011205 0.000300 NO Maximum Displacement 0.160352 0.001800 NO RMS Displacement 0.034817 0.001200 NO Predicted change in Energy=-3.400617D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.609284 -2.590613 -0.116458 2 1 0 1.638329 -2.677094 -1.185924 3 1 0 2.541917 -2.455561 0.395197 4 6 0 0.421069 -2.735818 0.581152 5 1 0 0.450130 -2.662211 1.653914 6 6 0 -0.801149 -2.902374 -0.028918 7 1 0 -0.876900 -2.990935 -1.096441 8 1 0 -1.713841 -2.985748 0.521196 9 6 0 -1.213015 -0.766228 0.419253 10 1 0 -1.135519 -0.707316 1.488235 11 1 0 -2.193734 -0.878903 0.003874 12 6 0 -0.095041 -0.652398 -0.382462 13 1 0 -0.228947 -0.709166 -1.448283 14 6 0 1.192344 -0.522829 0.104711 15 1 0 1.382385 -0.430287 1.157166 16 1 0 2.031972 -0.435512 -0.556914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073349 0.000000 3 H 1.072303 1.834528 0.000000 4 C 1.385496 2.146561 2.147351 0.000000 5 H 2.117305 3.078427 2.450029 1.075677 0.000000 6 C 2.432086 2.709329 3.399353 1.376134 2.110759 7 H 2.702172 2.536312 3.768278 2.136382 3.071404 8 H 3.406743 3.774463 4.290507 2.150326 2.463838 9 C 3.403049 3.789216 4.117516 2.564318 2.808058 10 H 3.695374 4.327283 4.215996 2.713040 2.522568 11 H 4.172215 4.397023 5.006533 3.258616 3.590660 12 C 2.594641 2.783795 3.287811 2.352777 2.912626 13 H 2.948338 2.725490 3.758458 2.940824 3.728157 14 C 2.120964 2.550587 2.375117 2.391481 2.743696 15 H 2.518058 3.256335 2.454964 2.563473 2.469280 16 H 2.239894 2.361206 2.290668 3.030117 3.513996 6 7 8 9 10 6 C 0.000000 7 H 1.073865 0.000000 8 H 1.068917 1.821331 0.000000 9 C 2.221174 2.712863 2.277606 0.000000 10 H 2.689208 3.458663 2.541825 1.073405 0.000000 11 H 2.456584 2.721291 2.221872 1.071002 1.831008 12 C 2.384529 2.567066 2.980208 1.380424 2.141289 13 H 2.674355 2.397938 3.356573 2.111713 3.073273 14 C 3.107106 3.437453 3.832146 2.438018 2.714244 15 H 3.505116 4.091459 4.064660 2.719095 2.554641 16 H 3.793516 3.909323 4.658019 3.404734 3.780146 11 12 13 14 15 11 H 0.000000 12 C 2.145944 0.000000 13 H 2.449073 1.075698 0.000000 14 C 3.406242 1.382565 2.113428 0.000000 15 H 3.784174 2.145362 3.076123 1.073472 0.000000 16 H 4.285752 2.145147 2.445645 1.072542 1.833047 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 -1.643427 0.389528 -0.139836 2 1 0 -1.762358 0.391919 -1.206573 3 1 0 -2.452797 0.003340 0.448054 4 6 0 -0.522947 0.945002 0.456462 5 1 0 -0.462900 0.936836 1.530431 6 6 0 0.544659 1.445203 -0.253299 7 1 0 0.524382 1.482497 -1.326324 8 1 0 1.415101 1.846133 0.220167 9 6 0 1.638287 -0.420255 0.254300 10 1 0 1.647603 -0.429908 1.327622 11 1 0 2.506029 -0.033873 -0.240451 12 6 0 0.568119 -0.930874 -0.452509 13 1 0 0.613067 -0.905386 -1.526965 14 6 0 -0.580251 -1.424526 0.138287 15 1 0 -0.667799 -1.502361 1.205348 16 1 0 -1.386960 -1.813666 -0.451745 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8017038 4.1168179 2.6503783 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 235.4895309995 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= 8.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999750 0.021315 0.006656 0.000702 Ang= 2.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724697. 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) = -231.532408541 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.019053296 0.029931397 0.022594320 2 1 0.000814826 -0.004434649 0.001046404 3 1 0.001157778 -0.012850668 -0.000010298 4 6 -0.000985694 -0.115541579 0.003499940 5 1 0.000364342 0.000213540 -0.001340308 6 6 0.019031052 -0.003929689 0.028659917 7 1 -0.000905026 -0.000509220 0.001014685 8 1 0.002046198 -0.014861089 0.003822602 9 6 0.025498784 -0.002861366 -0.035035147 10 1 -0.000702451 0.000582358 -0.000561021 11 1 -0.000628774 0.009381655 -0.000912639 12 6 -0.025845328 0.108143180 -0.000663718 13 1 0.000170543 0.000294998 0.001338526 14 6 0.002051734 -0.019088776 -0.021093737 15 1 0.000164485 0.005893298 -0.001906982 16 1 -0.003179173 0.019636609 -0.000452543 ------------------------------------------------------------------- Cartesian Forces: Max 0.115541579 RMS 0.025961709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049229181 RMS 0.008669514 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 --- -0.07216 -0.00204 0.00879 0.01106 0.01183 Eigenvalues --- 0.01398 0.01453 0.01721 0.01832 0.02147 Eigenvalues --- 0.02274 0.02634 0.02944 0.03304 0.03445 Eigenvalues --- 0.04798 0.05802 0.05971 0.06124 0.06437 Eigenvalues --- 0.06645 0.07085 0.07732 0.08265 0.09042 Eigenvalues --- 0.09950 0.10761 0.11310 0.30810 0.34021 Eigenvalues --- 0.37971 0.38883 0.39075 0.39497 0.39680 Eigenvalues --- 0.39842 0.39895 0.40063 0.40230 0.40415 Eigenvalues --- 0.41305 0.49483 Eigenvectors required to have negative eigenvalues: R4 R10 D20 D63 D26 1 -0.47700 0.36234 0.23967 0.19927 0.18304 D23 D66 R17 D4 R3 1 0.18249 0.17699 0.15507 0.15447 0.14455 RFO step: Lambda0=1.990053742D-04 Lambda=-6.08273049D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.03399473 RMS(Int)= 0.00098459 Iteration 2 RMS(Cart)= 0.00073148 RMS(Int)= 0.00074746 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00074746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02834 -0.00066 0.00000 -0.00100 -0.00100 2.02734 R2 2.02636 -0.00062 0.00000 0.00041 0.00041 2.02677 R3 2.61821 -0.01218 0.00000 -0.00225 -0.00141 2.61680 R4 4.00804 0.02869 0.00000 -0.02996 -0.03070 3.97734 R5 2.03273 -0.00131 0.00000 0.00003 0.00003 2.03277 R6 2.60052 -0.02306 0.00000 -0.01192 -0.01208 2.58844 R7 4.44610 0.04923 0.00000 0.19264 0.19295 4.63905 R8 2.02931 -0.00090 0.00000 -0.00018 -0.00018 2.02913 R9 2.01996 -0.00623 0.00000 -0.00395 -0.00366 2.01630 R10 4.19741 0.01294 0.00000 -0.06716 -0.06599 4.13142 R11 4.30405 0.01607 0.00000 0.03994 0.03978 4.34383 R12 4.19873 0.01127 0.00000 0.05386 0.05306 4.25179 R13 2.02844 -0.00058 0.00000 -0.00092 -0.00092 2.02752 R14 2.02390 -0.00375 0.00000 -0.00113 -0.00151 2.02239 R15 2.60862 -0.02223 0.00000 -0.00839 -0.00815 2.60047 R16 2.03277 -0.00136 0.00000 0.00011 0.00011 2.03288 R17 2.61267 -0.00642 0.00000 -0.00619 -0.00675 2.60592 R18 2.02857 -0.00133 0.00000 -0.00072 -0.00072 2.02785 R19 2.02681 -0.00061 0.00000 0.00070 0.00070 2.02751 A1 2.05109 0.00001 0.00000 0.00014 0.00002 2.05111 A2 2.11350 -0.00206 0.00000 -0.00072 -0.00092 2.11258 A3 1.75969 -0.00870 0.00000 -0.03143 -0.03156 1.72813 A4 2.11630 0.00134 0.00000 -0.00432 -0.00666 2.10965 A5 1.56923 0.00322 0.00000 0.03030 0.03007 1.59930 A6 1.45160 0.01499 0.00000 0.06579 0.06682 1.51842 A7 2.06213 0.00058 0.00000 0.00559 0.00638 2.06851 A8 2.15455 -0.00110 0.00000 -0.01579 -0.01811 2.13644 A9 1.45967 -0.00933 0.00000 -0.06511 -0.06451 1.39516 A10 2.06508 -0.00001 0.00000 0.00748 0.00777 2.07284 A11 1.93241 -0.00074 0.00000 0.04655 0.04600 1.97842 A12 1.29821 0.00134 0.00000 -0.02407 -0.02425 1.27396 A13 2.10986 0.00137 0.00000 -0.00509 -0.00517 2.10469 A14 2.14080 0.00211 0.00000 0.01848 0.01703 2.15783 A15 1.52962 0.00398 0.00000 0.03497 0.03552 1.56514 A16 2.03191 -0.00343 0.00000 -0.01491 -0.01440 2.01751 A17 1.84088 -0.00879 0.00000 -0.04619 -0.04665 1.79423 A18 1.56143 -0.00053 0.00000 -0.04191 -0.04111 1.52032 A19 1.81351 -0.00956 0.00000 -0.04294 -0.04342 1.77009 A20 1.56116 -0.00192 0.00000 0.01703 0.01678 1.57794 A21 1.38162 0.01483 0.00000 0.06519 0.06625 1.44787 A22 1.59558 -0.00649 0.00000 -0.03343 -0.03304 1.56254 A23 1.85922 0.01140 0.00000 0.06349 0.06375 1.92297 A24 2.04668 0.00030 0.00000 -0.00396 -0.00380 2.04289 A25 2.11225 0.00055 0.00000 -0.00230 -0.00229 2.10997 A26 2.12355 -0.00102 0.00000 0.00460 0.00340 2.12695 A27 1.43717 -0.01014 0.00000 -0.06045 -0.05970 1.37747 A28 1.96750 -0.00130 0.00000 0.03864 0.03826 2.00576 A29 1.30198 0.00541 0.00000 -0.01286 -0.01346 1.28852 A30 2.06040 0.00161 0.00000 0.00411 0.00489 2.06529 A31 2.16181 0.00002 0.00000 -0.01060 -0.01259 2.14922 A32 2.06008 -0.00193 0.00000 0.00465 0.00494 2.06502 A33 1.62576 -0.00289 0.00000 0.01764 0.01824 1.64400 A34 1.72286 -0.00459 0.00000 -0.01451 -0.01514 1.70772 A35 1.43150 0.01725 0.00000 0.06913 0.06956 1.50106 A36 2.11577 0.00042 0.00000 0.00025 -0.00034 2.11543 A37 2.11672 -0.00027 0.00000 -0.00381 -0.00568 2.11104 A38 2.04788 -0.00091 0.00000 -0.00228 -0.00286 2.04502 D1 3.11760 0.00035 0.00000 -0.03121 -0.03152 3.08607 D2 -0.08252 -0.01042 0.00000 -0.08638 -0.08592 -0.16844 D3 -1.24358 -0.00539 0.00000 -0.01231 -0.01255 -1.25613 D4 0.05056 0.01196 0.00000 0.04818 0.04799 0.09855 D5 3.13363 0.00120 0.00000 -0.00699 -0.00641 3.12722 D6 1.97256 0.00622 0.00000 0.06709 0.06697 2.03953 D7 -1.44563 -0.00088 0.00000 -0.02897 -0.02853 -1.47416 D8 1.63744 -0.01165 0.00000 -0.08413 -0.08293 1.55451 D9 0.47638 -0.00662 0.00000 -0.01006 -0.00955 0.46682 D10 1.21267 0.00102 0.00000 -0.01449 -0.01384 1.19883 D11 -2.93678 0.00008 0.00000 -0.01277 -0.01285 -2.94963 D12 -0.90189 0.00127 0.00000 -0.00692 -0.00742 -0.90931 D13 -3.01030 0.00085 0.00000 -0.01095 -0.01107 -3.02137 D14 -0.87657 -0.00009 0.00000 -0.00923 -0.01008 -0.88665 D15 1.15832 0.00110 0.00000 -0.00338 -0.00465 1.15367 D16 -0.88944 0.00062 0.00000 -0.02455 -0.02297 -0.91240 D17 1.24430 -0.00032 0.00000 -0.02283 -0.02198 1.22232 D18 -3.00400 0.00087 0.00000 -0.01698 -0.01654 -3.02054 D19 0.06989 0.01164 0.00000 0.07077 0.07043 0.14032 D20 -3.11076 0.01311 0.00000 0.02184 0.02046 -3.09030 D21 -1.79151 0.01933 0.00000 0.10425 0.10415 -1.68736 D22 -3.13032 0.00087 0.00000 0.01545 0.01585 -3.11446 D23 -0.02778 0.00235 0.00000 -0.03348 -0.03411 -0.06189 D24 1.29148 0.00856 0.00000 0.04893 0.04957 1.34105 D25 1.31216 0.00108 0.00000 -0.02518 -0.02417 1.28799 D26 -1.86849 0.00255 0.00000 -0.07411 -0.07414 -1.94263 D27 -0.54924 0.00877 0.00000 0.00830 0.00955 -0.53969 D28 -3.05009 0.00050 0.00000 -0.00706 -0.00659 -3.05668 D29 1.18639 0.00291 0.00000 0.01027 0.01117 1.19756 D30 -0.81031 0.00306 0.00000 0.01385 0.01479 -0.79552 D31 -0.99526 -0.00237 0.00000 -0.02169 -0.02215 -1.01742 D32 -3.04196 0.00004 0.00000 -0.00435 -0.00439 -3.04636 D33 1.24452 0.00019 0.00000 -0.00077 -0.00077 1.24375 D34 1.00998 -0.00190 0.00000 -0.02671 -0.02749 0.98249 D35 -1.03672 0.00051 0.00000 -0.00938 -0.00973 -1.04645 D36 -3.03342 0.00066 0.00000 -0.00580 -0.00611 -3.03953 D37 1.79277 0.00365 0.00000 0.06196 0.06351 1.85628 D38 -1.38625 0.00516 0.00000 0.01524 0.01598 -1.37028 D39 -1.02631 0.00107 0.00000 0.01206 0.01148 -1.01484 D40 -3.08594 0.00244 0.00000 0.01666 0.01624 -3.06970 D41 1.06023 0.00501 0.00000 0.02459 0.02259 1.08282 D42 3.13724 -0.00049 0.00000 0.01250 0.01277 -3.13317 D43 1.07761 0.00088 0.00000 0.01711 0.01753 1.09514 D44 -1.05940 0.00345 0.00000 0.02503 0.02388 -1.03552 D45 2.15773 0.00293 0.00000 0.02388 0.02520 2.18293 D46 -0.54038 0.00936 0.00000 0.01474 0.01425 -0.52613 D47 1.40956 0.00272 0.00000 0.02744 0.02734 1.43690 D48 -1.68551 0.01050 0.00000 0.07472 0.07425 -1.61126 D49 -0.57929 0.00680 0.00000 0.00186 0.00118 -0.57811 D50 1.37064 0.00015 0.00000 0.01456 0.01428 1.38492 D51 -1.72442 0.00794 0.00000 0.06183 0.06118 -1.66324 D52 1.20165 0.00669 0.00000 0.00232 0.00222 1.20387 D53 -3.13160 0.00004 0.00000 0.01503 0.01532 -3.11628 D54 0.05652 0.00783 0.00000 0.06230 0.06223 0.11875 D55 -1.98116 0.00180 0.00000 -0.04674 -0.04739 -2.02854 D56 -0.03123 -0.00485 0.00000 -0.03404 -0.03429 -0.06551 D57 -3.12629 0.00294 0.00000 0.01324 0.01262 -3.11367 D58 0.49049 -0.00850 0.00000 -0.00687 -0.00808 0.48242 D59 -1.29266 -0.00132 0.00000 -0.00088 -0.00161 -1.29427 D60 1.93165 0.00994 0.00000 0.08481 0.08407 2.01571 D61 1.70236 -0.01749 0.00000 -0.09156 -0.09172 1.61064 D62 -0.08080 -0.01031 0.00000 -0.08557 -0.08525 -0.16605 D63 -3.13968 0.00095 0.00000 0.00011 0.00043 -3.13925 D64 -1.39272 -0.00979 0.00000 -0.04428 -0.04482 -1.43754 D65 3.10731 -0.00261 0.00000 -0.03829 -0.03835 3.06896 D66 0.04843 0.00865 0.00000 0.04739 0.04733 0.09576 Item Value Threshold Converged? Maximum Force 0.049229 0.000450 NO RMS Force 0.008670 0.000300 NO Maximum Displacement 0.160422 0.001800 NO RMS Displacement 0.034078 0.001200 NO Predicted change in Energy=-2.772882D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.584925 -2.577248 -0.094731 2 1 0 1.602761 -2.654674 -1.164607 3 1 0 2.525420 -2.474491 0.410446 4 6 0 0.414991 -2.783656 0.616733 5 1 0 0.454037 -2.747102 1.691097 6 6 0 -0.804843 -2.902678 0.005152 7 1 0 -0.875963 -2.966880 -1.064335 8 1 0 -1.723423 -3.016694 0.535870 9 6 0 -1.190537 -0.785417 0.390068 10 1 0 -1.105760 -0.744946 1.458863 11 1 0 -2.175621 -0.883033 -0.016651 12 6 0 -0.086721 -0.612529 -0.413287 13 1 0 -0.222756 -0.637544 -1.480111 14 6 0 1.197278 -0.515957 0.080317 15 1 0 1.382551 -0.420950 1.133013 16 1 0 2.032946 -0.379190 -0.578540 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072821 0.000000 3 H 1.072518 1.834273 0.000000 4 C 1.384749 2.144902 2.142907 0.000000 5 H 2.120599 3.079473 2.450513 1.075695 0.000000 6 C 2.413891 2.688197 3.382050 1.369742 2.109832 7 H 2.673558 2.500320 3.739898 2.127468 3.067508 8 H 3.396460 3.753156 4.285136 2.152594 2.479630 9 C 3.338993 3.703195 4.081878 2.573336 2.871500 10 H 3.607044 4.226789 4.156438 2.679217 2.548632 11 H 4.125308 4.328127 4.981460 3.274876 3.647774 12 C 2.599230 2.754848 3.311906 2.454882 3.045858 13 H 2.991561 2.738772 3.808025 3.067454 3.868442 14 C 2.104716 2.507660 2.389310 2.458083 2.850444 15 H 2.489564 3.212020 2.458716 2.604822 2.566043 16 H 2.294832 2.388800 2.368737 3.134950 3.640222 6 7 8 9 10 6 C 0.000000 7 H 1.073770 0.000000 8 H 1.066982 1.811442 0.000000 9 C 2.186255 2.640648 2.298657 0.000000 10 H 2.619090 3.369914 2.528688 1.072916 0.000000 11 H 2.440998 2.670050 2.249949 1.070205 1.827789 12 C 2.436303 2.567048 3.059363 1.376110 2.135631 13 H 2.770499 2.454660 3.460713 2.110932 3.070635 14 C 3.116180 3.408163 3.871913 2.422853 2.693847 15 H 3.495101 4.051047 4.091643 2.702885 2.530383 16 H 3.842100 3.923505 4.723203 3.390290 3.759822 11 12 13 14 15 11 H 0.000000 12 C 2.143360 0.000000 13 H 2.452684 1.075754 0.000000 14 C 3.394200 1.378994 2.113343 0.000000 15 H 3.767736 2.141613 3.074466 1.073090 0.000000 16 H 4.275700 2.138865 2.442902 1.072911 1.831440 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 -1.612086 0.376674 -0.169158 2 1 0 -1.697294 0.322463 -1.237216 3 1 0 -2.450205 0.045377 0.412301 4 6 0 -0.539522 1.015440 0.430103 5 1 0 -0.520974 1.091089 1.502974 6 6 0 0.553826 1.436648 -0.279380 7 1 0 0.557125 1.397600 -1.352435 8 1 0 1.410021 1.889658 0.168017 9 6 0 1.605191 -0.398181 0.275371 10 1 0 1.581409 -0.341052 1.346501 11 1 0 2.491224 -0.046698 -0.211192 12 6 0 0.580916 -0.995253 -0.423231 13 1 0 0.658247 -1.050843 -1.494760 14 6 0 -0.585178 -1.428607 0.171795 15 1 0 -0.687598 -1.455962 1.239636 16 1 0 -1.360839 -1.891948 -0.406826 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6852642 4.1810180 2.6389030 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 235.1589822721 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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 0.019643 0.007480 0.000601 Ang= 2.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724727. 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) = -231.559662241 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0006 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 -0.014860242 0.030310266 0.021596930 2 1 0.001234351 -0.005064181 0.000862529 3 1 0.001462066 -0.010918932 -0.001082362 4 6 0.002429407 -0.091275719 0.002986695 5 1 0.000564028 -0.000444639 -0.001094854 6 6 0.009663965 0.003115888 0.022154549 7 1 -0.000442720 -0.001041714 0.000732449 8 1 0.000911188 -0.014953703 0.005333049 9 6 0.019597187 -0.007682534 -0.030057221 10 1 -0.001083824 0.001511173 -0.000388673 11 1 -0.001615873 0.009192155 -0.001038107 12 6 -0.021621547 0.087592257 -0.001244007 13 1 -0.000042799 0.000712950 0.001056699 14 6 0.006300322 -0.023005354 -0.019129862 15 1 -0.000070148 0.005891834 -0.001461291 16 1 -0.002425359 0.016060254 0.000773476 ------------------------------------------------------------------- Cartesian Forces: Max 0.091275719 RMS 0.021296695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038558671 RMS 0.006594394 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 --- -0.07178 0.00470 0.00874 0.01103 0.01185 Eigenvalues --- 0.01393 0.01453 0.01722 0.01830 0.02143 Eigenvalues --- 0.02294 0.02633 0.02948 0.03297 0.03438 Eigenvalues --- 0.04805 0.05784 0.05962 0.06113 0.06432 Eigenvalues --- 0.06576 0.07059 0.07710 0.08248 0.08989 Eigenvalues --- 0.09852 0.10623 0.11153 0.30713 0.33970 Eigenvalues --- 0.37953 0.38869 0.39077 0.39518 0.39680 Eigenvalues --- 0.39841 0.39895 0.40076 0.40227 0.40414 Eigenvalues --- 0.41285 0.49547 Eigenvectors required to have negative eigenvalues: R4 R10 D20 D63 D23 1 -0.48767 0.35647 0.24101 0.19820 0.17999 D26 D66 D4 R17 R3 1 0.17893 0.17842 0.15503 0.15279 0.14908 RFO step: Lambda0=2.531621711D-04 Lambda=-4.59715159D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.572 Iteration 1 RMS(Cart)= 0.03298861 RMS(Int)= 0.00088986 Iteration 2 RMS(Cart)= 0.00066628 RMS(Int)= 0.00061686 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00061686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02734 -0.00047 0.00000 -0.00066 -0.00066 2.02667 R2 2.02677 -0.00027 0.00000 0.00058 0.00058 2.02734 R3 2.61680 -0.00713 0.00000 -0.00642 -0.00606 2.61073 R4 3.97734 0.01951 0.00000 0.01525 0.01517 3.99251 R5 2.03277 -0.00109 0.00000 -0.00032 -0.00032 2.03245 R6 2.58844 -0.01349 0.00000 -0.00392 -0.00441 2.58403 R7 4.63905 0.03856 0.00000 0.20699 0.20661 4.84567 R8 2.02913 -0.00064 0.00000 -0.00038 -0.00038 2.02875 R9 2.01630 -0.00367 0.00000 -0.00187 -0.00178 2.01452 R10 4.13142 0.00917 0.00000 -0.04335 -0.04241 4.08901 R11 4.34383 0.01280 0.00000 0.05716 0.05740 4.40123 R12 4.25179 0.00963 0.00000 0.07314 0.07247 4.32426 R13 2.02752 -0.00042 0.00000 -0.00068 -0.00068 2.02684 R14 2.02239 -0.00211 0.00000 0.00003 -0.00017 2.02223 R15 2.60047 -0.01449 0.00000 -0.00587 -0.00534 2.59513 R16 2.03288 -0.00106 0.00000 -0.00039 -0.00039 2.03249 R17 2.60592 -0.00153 0.00000 -0.00390 -0.00417 2.60175 R18 2.02785 -0.00092 0.00000 -0.00055 -0.00055 2.02730 R19 2.02751 -0.00032 0.00000 0.00056 0.00056 2.02806 A1 2.05111 -0.00023 0.00000 -0.00312 -0.00332 2.04779 A2 2.11258 -0.00170 0.00000 -0.00127 -0.00167 2.11091 A3 1.72813 -0.00618 0.00000 -0.02672 -0.02669 1.70144 A4 2.10965 0.00060 0.00000 -0.00567 -0.00770 2.10195 A5 1.59930 0.00287 0.00000 0.02895 0.02887 1.62817 A6 1.51842 0.01196 0.00000 0.06316 0.06364 1.58206 A7 2.06851 0.00003 0.00000 0.00175 0.00220 2.07071 A8 2.13644 -0.00088 0.00000 -0.00808 -0.01009 2.12635 A9 1.39516 -0.00718 0.00000 -0.05282 -0.05227 1.34289 A10 2.07284 0.00001 0.00000 0.00113 0.00144 2.07428 A11 1.97842 0.00031 0.00000 0.03108 0.03070 2.00912 A12 1.27396 -0.00007 0.00000 -0.01840 -0.01866 1.25530 A13 2.10469 0.00075 0.00000 -0.00421 -0.00436 2.10033 A14 2.15783 0.00139 0.00000 0.00943 0.00790 2.16573 A15 1.56514 0.00361 0.00000 0.03294 0.03319 1.59833 A16 2.01751 -0.00216 0.00000 -0.00910 -0.00866 2.00885 A17 1.79423 -0.00687 0.00000 -0.03978 -0.04012 1.75411 A18 1.52032 -0.00110 0.00000 -0.04269 -0.04215 1.47817 A19 1.77009 -0.00710 0.00000 -0.03443 -0.03469 1.73540 A20 1.57794 -0.00117 0.00000 0.01369 0.01321 1.59115 A21 1.44787 0.01197 0.00000 0.07174 0.07262 1.52048 A22 1.56254 -0.00497 0.00000 -0.02833 -0.02795 1.53459 A23 1.92297 0.00955 0.00000 0.06736 0.06760 1.99057 A24 2.04289 -0.00014 0.00000 -0.00549 -0.00551 2.03738 A25 2.10997 0.00013 0.00000 -0.00361 -0.00396 2.10601 A26 2.12695 -0.00036 0.00000 0.00444 0.00314 2.13010 A27 1.37747 -0.00786 0.00000 -0.05769 -0.05724 1.32023 A28 2.00576 -0.00016 0.00000 0.02432 0.02420 2.02996 A29 1.28852 0.00286 0.00000 -0.00907 -0.00974 1.27878 A30 2.06529 0.00108 0.00000 0.00224 0.00260 2.06789 A31 2.14922 -0.00029 0.00000 -0.01046 -0.01231 2.13691 A32 2.06502 -0.00131 0.00000 0.00382 0.00396 2.06897 A33 1.64400 -0.00138 0.00000 0.01648 0.01696 1.66096 A34 1.70772 -0.00343 0.00000 -0.01606 -0.01638 1.69134 A35 1.50106 0.01351 0.00000 0.06541 0.06558 1.56663 A36 2.11543 -0.00014 0.00000 -0.00152 -0.00210 2.11332 A37 2.11104 -0.00035 0.00000 -0.00483 -0.00634 2.10469 A38 2.04502 -0.00090 0.00000 -0.00438 -0.00478 2.04025 D1 3.08607 -0.00075 0.00000 -0.02934 -0.02949 3.05658 D2 -0.16844 -0.00952 0.00000 -0.08345 -0.08336 -0.25180 D3 -1.25613 -0.00409 0.00000 -0.02107 -0.02093 -1.27706 D4 0.09855 0.00961 0.00000 0.04916 0.04896 0.14751 D5 3.12722 0.00085 0.00000 -0.00495 -0.00490 3.12231 D6 2.03953 0.00628 0.00000 0.05743 0.05753 2.09706 D7 -1.47416 -0.00085 0.00000 -0.02265 -0.02232 -1.49648 D8 1.55451 -0.00962 0.00000 -0.07676 -0.07619 1.47833 D9 0.46682 -0.00419 0.00000 -0.01438 -0.01375 0.45307 D10 1.19883 0.00092 0.00000 -0.00466 -0.00398 1.19485 D11 -2.94963 -0.00010 0.00000 -0.00556 -0.00559 -2.95522 D12 -0.90931 0.00063 0.00000 -0.00206 -0.00251 -0.91182 D13 -3.02137 0.00052 0.00000 -0.00533 -0.00533 -3.02670 D14 -0.88665 -0.00051 0.00000 -0.00623 -0.00693 -0.89358 D15 1.15367 0.00023 0.00000 -0.00273 -0.00386 1.14982 D16 -0.91240 0.00102 0.00000 -0.01216 -0.01059 -0.92299 D17 1.22232 -0.00001 0.00000 -0.01306 -0.01220 1.21012 D18 -3.02054 0.00073 0.00000 -0.00956 -0.00912 -3.02967 D19 0.14032 0.00987 0.00000 0.06912 0.06902 0.20934 D20 -3.09030 0.00959 0.00000 0.01395 0.01328 -3.07702 D21 -1.68736 0.01560 0.00000 0.09626 0.09648 -1.59088 D22 -3.11446 0.00108 0.00000 0.01492 0.01509 -3.09937 D23 -0.06189 0.00081 0.00000 -0.04026 -0.04065 -0.10255 D24 1.34105 0.00682 0.00000 0.04205 0.04255 1.38359 D25 1.28799 0.00076 0.00000 -0.01186 -0.01119 1.27680 D26 -1.94263 0.00049 0.00000 -0.06703 -0.06693 -2.00956 D27 -0.53969 0.00650 0.00000 0.01528 0.01627 -0.52342 D28 -3.05668 0.00060 0.00000 -0.00583 -0.00569 -3.06237 D29 1.19756 0.00273 0.00000 0.01576 0.01616 1.21372 D30 -0.79552 0.00308 0.00000 0.01762 0.01821 -0.77731 D31 -1.01742 -0.00219 0.00000 -0.02413 -0.02442 -1.04184 D32 -3.04636 -0.00006 0.00000 -0.00254 -0.00257 -3.04893 D33 1.24375 0.00029 0.00000 -0.00068 -0.00052 1.24323 D34 0.98249 -0.00224 0.00000 -0.03337 -0.03379 0.94870 D35 -1.04645 -0.00011 0.00000 -0.01178 -0.01193 -1.05839 D36 -3.03953 0.00024 0.00000 -0.00992 -0.00988 -3.04942 D37 1.85628 0.00417 0.00000 0.06366 0.06462 1.92090 D38 -1.37028 0.00403 0.00000 0.01117 0.01166 -1.35862 D39 -1.01484 0.00065 0.00000 0.00415 0.00347 -1.01137 D40 -3.06970 0.00188 0.00000 0.01055 0.01013 -3.05957 D41 1.08282 0.00290 0.00000 0.01295 0.01099 1.09380 D42 -3.13317 -0.00017 0.00000 0.00510 0.00528 -3.12789 D43 1.09514 0.00105 0.00000 0.01149 0.01194 1.10709 D44 -1.03552 0.00208 0.00000 0.01390 0.01279 -1.02272 D45 2.18293 0.00236 0.00000 0.01539 0.01645 2.19938 D46 -0.52613 0.00605 0.00000 0.01613 0.01538 -0.51075 D47 1.43690 0.00193 0.00000 0.01479 0.01469 1.45160 D48 -1.61126 0.00872 0.00000 0.07075 0.07043 -1.54083 D49 -0.57811 0.00444 0.00000 0.00941 0.00863 -0.56949 D50 1.38492 0.00032 0.00000 0.00807 0.00794 1.39286 D51 -1.66324 0.00711 0.00000 0.06403 0.06367 -1.59957 D52 1.20387 0.00479 0.00000 0.01814 0.01776 1.22163 D53 -3.11628 0.00067 0.00000 0.01681 0.01707 -3.09921 D54 0.11875 0.00746 0.00000 0.07277 0.07280 0.19155 D55 -2.02854 -0.00018 0.00000 -0.04471 -0.04552 -2.07406 D56 -0.06551 -0.00430 0.00000 -0.04605 -0.04621 -0.11172 D57 -3.11367 0.00249 0.00000 0.00991 0.00953 -3.10414 D58 0.48242 -0.00630 0.00000 -0.01661 -0.01723 0.46519 D59 -1.29427 -0.00132 0.00000 -0.00770 -0.00810 -1.30237 D60 2.01571 0.00862 0.00000 0.06934 0.06888 2.08460 D61 1.61064 -0.01427 0.00000 -0.09573 -0.09573 1.51491 D62 -0.16605 -0.00929 0.00000 -0.08682 -0.08660 -0.25265 D63 -3.13925 0.00065 0.00000 -0.00978 -0.00962 3.13431 D64 -1.43754 -0.00760 0.00000 -0.03970 -0.03989 -1.47743 D65 3.06896 -0.00263 0.00000 -0.03079 -0.03077 3.03820 D66 0.09576 0.00732 0.00000 0.04625 0.04622 0.14198 Item Value Threshold Converged? Maximum Force 0.038559 0.000450 NO RMS Force 0.006594 0.000300 NO Maximum Displacement 0.155698 0.001800 NO RMS Displacement 0.033284 0.001200 NO Predicted change in Energy=-2.295007D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.564412 -2.574032 -0.072662 2 1 0 1.578903 -2.646550 -1.142579 3 1 0 2.510035 -2.503222 0.429067 4 6 0 0.411121 -2.835628 0.641582 5 1 0 0.457596 -2.829494 1.716084 6 6 0 -0.811898 -2.909920 0.034529 7 1 0 -0.884220 -2.956746 -1.035578 8 1 0 -1.730290 -3.053164 0.556522 9 6 0 -1.169208 -0.801104 0.362109 10 1 0 -1.079133 -0.771468 1.430465 11 1 0 -2.159238 -0.884759 -0.035374 12 6 0 -0.079905 -0.562883 -0.439500 13 1 0 -0.218316 -0.562326 -1.506106 14 6 0 1.202330 -0.496621 0.057523 15 1 0 1.383940 -0.399746 1.110391 16 1 0 2.033157 -0.315327 -0.597174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072470 0.000000 3 H 1.072823 1.832381 0.000000 4 C 1.381541 2.140723 2.135672 0.000000 5 H 2.118942 3.076158 2.444457 1.075524 0.000000 6 C 2.402324 2.677849 3.369911 1.367409 2.108486 7 H 2.658849 2.484883 3.724491 2.122603 3.064035 8 H 3.388289 3.742063 4.277737 2.154112 2.486254 9 C 3.287093 3.636188 4.054444 2.591299 2.931570 10 H 3.535103 4.147485 4.109001 2.665323 2.584296 11 H 4.089084 4.278260 4.963591 3.297105 3.701003 12 C 2.623561 2.754565 3.350688 2.564218 3.173795 13 H 3.046284 2.775993 3.867282 3.190087 3.997426 14 C 2.112744 2.490832 2.423754 2.537339 2.957659 15 H 2.481876 3.187791 2.481311 2.664523 2.669954 16 H 2.365710 2.436886 2.463222 3.243059 3.762259 6 7 8 9 10 6 C 0.000000 7 H 1.073570 0.000000 8 H 1.066039 1.805523 0.000000 9 C 2.163812 2.584867 2.329031 0.000000 10 H 2.567689 3.300727 2.528620 1.072556 0.000000 11 H 2.433410 2.630439 2.288300 1.070117 1.824321 12 C 2.503817 2.594766 3.149180 1.373284 2.130430 13 H 2.870033 2.529441 3.569983 2.109843 3.067278 14 C 3.143509 3.405991 3.922393 2.410326 2.676860 15 H 3.504306 4.035838 4.128660 2.690647 2.511445 16 H 3.901960 3.959846 4.794820 3.378068 3.742423 11 12 13 14 15 11 H 0.000000 12 C 2.142557 0.000000 13 H 2.456460 1.075549 0.000000 14 C 3.385176 1.376789 2.113643 0.000000 15 H 3.755281 2.138135 3.072412 1.072800 0.000000 16 H 4.268026 2.133348 2.440552 1.073205 1.828767 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 -1.606663 0.282800 -0.190684 2 1 0 -1.662292 0.182590 -1.257011 3 1 0 -2.452203 -0.049323 0.380022 4 6 0 -0.620935 1.049376 0.400382 5 1 0 -0.646381 1.189227 1.466472 6 6 0 0.479621 1.469349 -0.294029 7 1 0 0.514149 1.376955 -1.363058 8 1 0 1.287899 2.012883 0.139214 9 6 0 1.594036 -0.290997 0.290217 10 1 0 1.536644 -0.189494 1.356416 11 1 0 2.477615 0.084787 -0.182249 12 6 0 0.657901 -1.026080 -0.394775 13 1 0 0.771376 -1.137563 -1.458495 14 6 0 -0.502238 -1.476758 0.193879 15 1 0 -0.620134 -1.472616 1.260173 16 1 0 -1.217013 -2.043589 -0.371425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5815128 4.1866257 2.5993291 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 234.2498436247 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999464 0.014728 0.007707 -0.028189 Ang= 3.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724702. 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) = -231.582498025 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009319940 0.027590673 0.017747741 2 1 0.001411933 -0.004901977 0.000622967 3 1 0.001559737 -0.008248572 -0.001868211 4 6 0.003836631 -0.065984719 0.002654451 5 1 0.000600886 -0.001057082 -0.000689222 6 6 0.002340266 0.010426756 0.015046942 7 1 -0.000058936 -0.001686635 0.000421721 8 1 0.000190039 -0.014328706 0.005932362 9 6 0.012795755 -0.012057475 -0.023386450 10 1 -0.001384506 0.002269886 -0.000127291 11 1 -0.001995406 0.008844611 -0.001062312 12 6 -0.015749492 0.064484272 -0.000638974 13 1 -0.000081933 0.001125996 0.000669578 14 6 0.007568279 -0.023289194 -0.015802304 15 1 -0.000234699 0.005252992 -0.001024745 16 1 -0.001478615 0.011559173 0.001503746 ------------------------------------------------------------------- Cartesian Forces: Max 0.065984719 RMS 0.016199496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027032894 RMS 0.004532781 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 --- -0.07123 0.00857 0.01082 0.01118 0.01299 Eigenvalues --- 0.01416 0.01497 0.01729 0.01840 0.02135 Eigenvalues --- 0.02341 0.02629 0.02935 0.03290 0.03423 Eigenvalues --- 0.04769 0.05748 0.05943 0.06096 0.06410 Eigenvalues --- 0.06457 0.07007 0.07671 0.08185 0.08888 Eigenvalues --- 0.09687 0.10101 0.10782 0.30540 0.33877 Eigenvalues --- 0.37914 0.38845 0.39076 0.39484 0.39675 Eigenvalues --- 0.39837 0.39887 0.40061 0.40213 0.40414 Eigenvalues --- 0.41212 0.49444 Eigenvectors required to have negative eigenvalues: R4 R10 D20 D63 D66 1 -0.49829 0.35167 0.24026 0.19652 0.18030 D23 D26 D4 R3 R17 1 0.17569 0.17304 0.15588 0.15381 0.15172 RFO step: Lambda0=2.162764073D-04 Lambda=-3.16466086D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.615 Iteration 1 RMS(Cart)= 0.03182484 RMS(Int)= 0.00087066 Iteration 2 RMS(Cart)= 0.00067065 RMS(Int)= 0.00064220 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00064220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02667 -0.00027 0.00000 -0.00026 -0.00026 2.02641 R2 2.02734 -0.00004 0.00000 0.00084 0.00084 2.02818 R3 2.61073 -0.00228 0.00000 -0.00204 -0.00182 2.60891 R4 3.99251 0.01086 0.00000 0.00520 0.00530 3.99780 R5 2.03245 -0.00067 0.00000 -0.00031 -0.00031 2.03213 R6 2.58403 -0.00548 0.00000 0.00749 0.00714 2.59117 R7 4.84567 0.02703 0.00000 0.19905 0.19861 5.04428 R8 2.02875 -0.00034 0.00000 -0.00068 -0.00068 2.02808 R9 2.01452 -0.00130 0.00000 0.00136 0.00142 2.01594 R10 4.08901 0.00498 0.00000 -0.05563 -0.05530 4.03371 R11 4.40123 0.00903 0.00000 0.05495 0.05534 4.45657 R12 4.32426 0.00779 0.00000 0.09406 0.09354 4.41780 R13 2.02684 -0.00018 0.00000 -0.00027 -0.00027 2.02657 R14 2.02223 -0.00088 0.00000 0.00117 0.00114 2.02337 R15 2.59513 -0.00726 0.00000 0.00150 0.00209 2.59722 R16 2.03249 -0.00065 0.00000 -0.00043 -0.00043 2.03206 R17 2.60175 0.00154 0.00000 0.00233 0.00223 2.60399 R18 2.02730 -0.00057 0.00000 -0.00049 -0.00049 2.02681 R19 2.02806 -0.00011 0.00000 0.00065 0.00065 2.02871 A1 2.04779 -0.00051 0.00000 -0.00715 -0.00744 2.04035 A2 2.11091 -0.00137 0.00000 -0.00494 -0.00558 2.10533 A3 1.70144 -0.00381 0.00000 -0.02165 -0.02148 1.67996 A4 2.10195 0.00027 0.00000 -0.00420 -0.00627 2.09568 A5 1.62817 0.00251 0.00000 0.03273 0.03251 1.66068 A6 1.58206 0.00827 0.00000 0.05990 0.06021 1.64227 A7 2.07071 -0.00027 0.00000 0.00166 0.00222 2.07292 A8 2.12635 -0.00064 0.00000 -0.00827 -0.01047 2.11587 A9 1.34289 -0.00497 0.00000 -0.04703 -0.04651 1.29638 A10 2.07428 -0.00001 0.00000 -0.00082 -0.00036 2.07392 A11 2.00912 0.00102 0.00000 0.03316 0.03273 2.04186 A12 1.25530 -0.00092 0.00000 -0.02302 -0.02325 1.23205 A13 2.10033 0.00026 0.00000 -0.00460 -0.00489 2.09544 A14 2.16573 0.00043 0.00000 -0.00272 -0.00486 2.16086 A15 1.59833 0.00294 0.00000 0.03670 0.03704 1.63537 A16 2.00885 -0.00088 0.00000 -0.00129 -0.00118 2.00768 A17 1.75411 -0.00460 0.00000 -0.03315 -0.03353 1.72057 A18 1.47817 -0.00162 0.00000 -0.05056 -0.05019 1.42798 A19 1.73540 -0.00444 0.00000 -0.02645 -0.02665 1.70875 A20 1.59115 -0.00032 0.00000 0.02179 0.02137 1.61252 A21 1.52048 0.00850 0.00000 0.07130 0.07207 1.59255 A22 1.53459 -0.00335 0.00000 -0.02480 -0.02428 1.51031 A23 1.99057 0.00715 0.00000 0.06764 0.06766 2.05823 A24 2.03738 -0.00044 0.00000 -0.00635 -0.00644 2.03094 A25 2.10601 -0.00023 0.00000 -0.00548 -0.00616 2.09985 A26 2.13010 0.00006 0.00000 0.00157 -0.00043 2.12966 A27 1.32023 -0.00545 0.00000 -0.05435 -0.05395 1.26628 A28 2.02996 0.00065 0.00000 0.02628 0.02605 2.05601 A29 1.27878 0.00093 0.00000 -0.01478 -0.01531 1.26347 A30 2.06789 0.00055 0.00000 0.00205 0.00249 2.07038 A31 2.13691 -0.00033 0.00000 -0.01241 -0.01446 2.12246 A32 2.06897 -0.00088 0.00000 0.00312 0.00332 2.07229 A33 1.66096 -0.00001 0.00000 0.02277 0.02322 1.68418 A34 1.69134 -0.00222 0.00000 -0.01474 -0.01490 1.67644 A35 1.56663 0.00914 0.00000 0.06044 0.06046 1.62709 A36 2.11332 -0.00054 0.00000 -0.00506 -0.00572 2.10760 A37 2.10469 -0.00026 0.00000 -0.00497 -0.00659 2.09810 A38 2.04025 -0.00080 0.00000 -0.00619 -0.00663 2.03362 D1 3.05658 -0.00144 0.00000 -0.03811 -0.03813 3.01845 D2 -0.25180 -0.00786 0.00000 -0.09001 -0.08988 -0.34168 D3 -1.27706 -0.00273 0.00000 -0.02367 -0.02352 -1.30058 D4 0.14751 0.00679 0.00000 0.04559 0.04545 0.19296 D5 3.12231 0.00037 0.00000 -0.00631 -0.00630 3.11602 D6 2.09706 0.00550 0.00000 0.06003 0.06006 2.15712 D7 -1.49648 -0.00101 0.00000 -0.02752 -0.02733 -1.52380 D8 1.47833 -0.00743 0.00000 -0.07941 -0.07907 1.39925 D9 0.45307 -0.00230 0.00000 -0.01307 -0.01272 0.44035 D10 1.19485 0.00077 0.00000 -0.00332 -0.00250 1.19235 D11 -2.95522 -0.00019 0.00000 -0.00664 -0.00662 -2.96184 D12 -0.91182 0.00010 0.00000 -0.00564 -0.00609 -0.91792 D13 -3.02670 0.00019 0.00000 -0.00764 -0.00754 -3.03424 D14 -0.89358 -0.00077 0.00000 -0.01096 -0.01166 -0.90524 D15 1.14982 -0.00049 0.00000 -0.00996 -0.01113 1.13868 D16 -0.92299 0.00118 0.00000 -0.00592 -0.00424 -0.92723 D17 1.21012 0.00022 0.00000 -0.00924 -0.00835 1.20177 D18 -3.02967 0.00051 0.00000 -0.00824 -0.00783 -3.03750 D19 0.20934 0.00771 0.00000 0.07701 0.07682 0.28616 D20 -3.07702 0.00598 0.00000 0.00203 0.00165 -3.07537 D21 -1.59088 0.01126 0.00000 0.09427 0.09448 -1.49640 D22 -3.09937 0.00124 0.00000 0.02524 0.02528 -3.07409 D23 -0.10255 -0.00048 0.00000 -0.04974 -0.04988 -0.15243 D24 1.38359 0.00479 0.00000 0.04250 0.04294 1.42653 D25 1.27680 0.00050 0.00000 -0.00228 -0.00176 1.27504 D26 -2.00956 -0.00122 0.00000 -0.07726 -0.07693 -2.08649 D27 -0.52342 0.00405 0.00000 0.01498 0.01589 -0.50753 D28 -3.06237 0.00050 0.00000 -0.00529 -0.00530 -3.06768 D29 1.21372 0.00224 0.00000 0.01694 0.01732 1.23104 D30 -0.77731 0.00293 0.00000 0.02231 0.02293 -0.75437 D31 -1.04184 -0.00186 0.00000 -0.02370 -0.02409 -1.06593 D32 -3.04893 -0.00012 0.00000 -0.00147 -0.00147 -3.05040 D33 1.24323 0.00056 0.00000 0.00390 0.00415 1.24737 D34 0.94870 -0.00236 0.00000 -0.03800 -0.03857 0.91014 D35 -1.05839 -0.00062 0.00000 -0.01576 -0.01595 -1.07433 D36 -3.04942 0.00007 0.00000 -0.01039 -0.01033 -3.05975 D37 1.92090 0.00413 0.00000 0.07612 0.07651 1.99741 D38 -1.35862 0.00257 0.00000 0.00444 0.00450 -1.35412 D39 -1.01137 0.00024 0.00000 0.00161 0.00071 -1.01066 D40 -3.05957 0.00123 0.00000 0.00666 0.00628 -3.05329 D41 1.09380 0.00121 0.00000 0.00664 0.00466 1.09847 D42 -3.12789 -0.00005 0.00000 0.00256 0.00264 -3.12526 D43 1.10709 0.00094 0.00000 0.00761 0.00821 1.11530 D44 -1.02272 0.00093 0.00000 0.00759 0.00659 -1.01613 D45 2.19938 0.00146 0.00000 0.00861 0.00994 2.20931 D46 -0.51075 0.00323 0.00000 0.01224 0.01180 -0.49895 D47 1.45160 0.00131 0.00000 0.01590 0.01593 1.46752 D48 -1.54083 0.00661 0.00000 0.07263 0.07242 -1.46841 D49 -0.56949 0.00252 0.00000 0.01117 0.01068 -0.55880 D50 1.39286 0.00061 0.00000 0.01483 0.01482 1.40767 D51 -1.59957 0.00591 0.00000 0.07156 0.07131 -1.52826 D52 1.22163 0.00309 0.00000 0.02347 0.02313 1.24476 D53 -3.09921 0.00117 0.00000 0.02713 0.02726 -3.07195 D54 0.19155 0.00647 0.00000 0.08386 0.08375 0.27530 D55 -2.07406 -0.00172 0.00000 -0.05807 -0.05854 -2.13260 D56 -0.11172 -0.00363 0.00000 -0.05441 -0.05441 -0.16613 D57 -3.10414 0.00167 0.00000 0.00232 0.00209 -3.10206 D58 0.46519 -0.00387 0.00000 -0.01687 -0.01740 0.44779 D59 -1.30237 -0.00111 0.00000 -0.01271 -0.01310 -1.31547 D60 2.08460 0.00676 0.00000 0.06670 0.06621 2.15081 D61 1.51491 -0.01033 0.00000 -0.09653 -0.09637 1.41854 D62 -0.25265 -0.00757 0.00000 -0.09238 -0.09207 -0.34472 D63 3.13431 0.00030 0.00000 -0.01296 -0.01276 3.12156 D64 -1.47743 -0.00515 0.00000 -0.03968 -0.03975 -1.51718 D65 3.03820 -0.00239 0.00000 -0.03553 -0.03544 3.00276 D66 0.14198 0.00548 0.00000 0.04389 0.04387 0.18585 Item Value Threshold Converged? Maximum Force 0.027033 0.000450 NO RMS Force 0.004533 0.000300 NO Maximum Displacement 0.155630 0.001800 NO RMS Displacement 0.031788 0.001200 NO Predicted change in Energy=-1.655722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.549484 -2.568626 -0.049660 2 1 0 1.561908 -2.641616 -1.119433 3 1 0 2.500893 -2.530590 0.445594 4 6 0 0.410358 -2.884188 0.663649 5 1 0 0.463102 -2.911850 1.737357 6 6 0 -0.821165 -2.910494 0.061307 7 1 0 -0.895589 -2.946405 -1.008719 8 1 0 -1.733634 -3.091316 0.583559 9 6 0 -1.152389 -0.819457 0.333629 10 1 0 -1.058852 -0.793185 1.401632 11 1 0 -2.148159 -0.880978 -0.055094 12 6 0 -0.075997 -0.514467 -0.464689 13 1 0 -0.216727 -0.485839 -1.530378 14 6 0 1.207758 -0.482582 0.035069 15 1 0 1.384018 -0.381783 1.088217 16 1 0 2.034274 -0.259615 -0.612743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072332 0.000000 3 H 1.073266 1.828477 0.000000 4 C 1.380578 2.136419 2.131411 0.000000 5 H 2.119306 3.072726 2.442663 1.075358 0.000000 6 C 2.397742 2.673103 3.365720 1.371189 2.111513 7 H 2.653469 2.478799 3.718066 2.122778 3.064012 8 H 3.384234 3.736711 4.273718 2.155463 2.487791 9 C 3.241392 3.577578 4.035713 2.610404 2.993054 10 H 3.473019 4.079320 4.074846 2.659980 2.630170 11 H 4.064573 4.242318 4.958386 3.327981 3.762447 12 C 2.652171 2.763365 3.396134 2.669320 3.299558 13 H 3.106451 2.824854 3.933311 3.310449 4.126232 14 C 2.115547 2.473808 2.456637 2.607427 3.058372 15 H 2.470714 3.164208 2.505543 2.718511 2.769604 16 H 2.425616 2.480684 2.548556 3.339860 3.876325 6 7 8 9 10 6 C 0.000000 7 H 1.073212 0.000000 8 H 1.066791 1.805179 0.000000 9 C 2.134550 2.528191 2.358316 0.000000 10 H 2.517134 3.236171 2.531004 1.072414 0.000000 11 H 2.427632 2.596983 2.337800 1.070723 1.821085 12 C 2.563765 2.623361 3.238324 1.374391 2.127639 13 H 2.962728 2.605258 3.682153 2.112176 3.065995 14 C 3.164171 3.403526 3.969651 2.402690 2.664863 15 H 3.508811 4.021323 4.161251 2.682224 2.497018 16 H 3.954116 3.994964 4.862798 3.371033 3.729589 11 12 13 14 15 11 H 0.000000 12 C 2.143818 0.000000 13 H 2.462321 1.075322 0.000000 14 C 3.380685 1.377970 2.116553 0.000000 15 H 3.746015 2.135595 3.070872 1.072543 0.000000 16 H 4.264951 2.130754 2.441361 1.073547 1.825109 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 -1.610271 -0.059019 -0.207875 2 1 0 -1.614687 -0.194503 -1.271604 3 1 0 -2.404176 -0.524571 0.344282 4 6 0 -0.864538 0.949128 0.369637 5 1 0 -0.970007 1.131862 1.424094 6 6 0 0.174053 1.539820 -0.303095 7 1 0 0.262476 1.421596 -1.366104 8 1 0 0.813098 2.279900 0.123459 9 6 0 1.588759 0.059860 0.300750 10 1 0 1.479180 0.175130 1.361305 11 1 0 2.402153 0.587691 -0.153378 12 6 0 0.893195 -0.920214 -0.366031 13 1 0 1.072232 -1.054083 -1.417859 14 6 0 -0.181469 -1.562167 0.209986 15 1 0 -0.318405 -1.555798 1.273733 16 1 0 -0.720237 -2.311679 -0.338160 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5532030 4.1313475 2.5569126 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 233.2796555602 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= 9.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994366 0.011436 0.009259 -0.104977 Ang= 12.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724701. 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) = -231.599014615 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005689007 0.021788595 0.013781858 2 1 0.001443008 -0.004159374 0.000420203 3 1 0.001428323 -0.005593292 -0.002119356 4 6 0.003195645 -0.044237673 0.000217175 5 1 0.000525201 -0.001327051 -0.000443333 6 6 -0.000250084 0.014789914 0.011080598 7 1 -0.000047356 -0.002412393 0.000230017 8 1 0.000098690 -0.012715875 0.005082733 9 6 0.007556941 -0.014108494 -0.017574077 10 1 -0.001615990 0.002763294 0.000014754 11 1 -0.001862336 0.008098001 -0.000875195 12 6 -0.009316617 0.043823112 0.001439881 13 1 -0.000097711 0.001302094 0.000415719 14 6 0.005419987 -0.019802287 -0.012754766 15 1 -0.000188444 0.004272290 -0.000649293 16 1 -0.000600250 0.007519141 0.001733081 ------------------------------------------------------------------- Cartesian Forces: Max 0.044237673 RMS 0.011706449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017096526 RMS 0.002973213 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 --- -0.07079 0.00838 0.01090 0.01146 0.01343 Eigenvalues --- 0.01433 0.01590 0.01719 0.01862 0.02124 Eigenvalues --- 0.02434 0.02635 0.02918 0.03274 0.03402 Eigenvalues --- 0.04726 0.05679 0.05896 0.06072 0.06285 Eigenvalues --- 0.06390 0.06937 0.07616 0.08083 0.08778 Eigenvalues --- 0.09497 0.09737 0.10624 0.30324 0.33733 Eigenvalues --- 0.37849 0.38809 0.39074 0.39433 0.39671 Eigenvalues --- 0.39833 0.39878 0.40044 0.40197 0.40413 Eigenvalues --- 0.41131 0.49234 Eigenvectors required to have negative eigenvalues: R4 R10 D20 D63 D66 1 0.50495 -0.35261 -0.23866 -0.19449 -0.17943 D23 D26 R3 D4 R17 1 -0.17317 -0.17083 -0.15801 -0.15457 -0.15122 RFO step: Lambda0=7.310213808D-05 Lambda=-2.02235738D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.684 Iteration 1 RMS(Cart)= 0.02972880 RMS(Int)= 0.00096836 Iteration 2 RMS(Cart)= 0.00072407 RMS(Int)= 0.00072440 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00072440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02641 -0.00012 0.00000 0.00026 0.00026 2.02667 R2 2.02818 0.00009 0.00000 0.00114 0.00114 2.02932 R3 2.60891 -0.00013 0.00000 0.00281 0.00307 2.61199 R4 3.99780 0.00517 0.00000 -0.01719 -0.01686 3.98095 R5 2.03213 -0.00038 0.00000 -0.00014 -0.00014 2.03200 R6 2.59117 -0.00202 0.00000 0.00990 0.00979 2.60096 R7 5.04428 0.01710 0.00000 0.18057 0.17991 5.22420 R8 2.02808 -0.00015 0.00000 -0.00060 -0.00060 2.02748 R9 2.01594 -0.00003 0.00000 0.00358 0.00363 2.01958 R10 4.03371 0.00173 0.00000 -0.06539 -0.06564 3.96807 R11 4.45657 0.00573 0.00000 0.05588 0.05631 4.51288 R12 4.41780 0.00612 0.00000 0.12466 0.12443 4.54223 R13 2.02657 -0.00006 0.00000 0.00016 0.00016 2.02672 R14 2.02337 -0.00024 0.00000 0.00194 0.00209 2.02546 R15 2.59722 -0.00286 0.00000 0.00511 0.00563 2.60285 R16 2.03206 -0.00036 0.00000 -0.00016 -0.00016 2.03190 R17 2.60399 0.00161 0.00000 0.00568 0.00571 2.60969 R18 2.02681 -0.00027 0.00000 -0.00005 -0.00005 2.02676 R19 2.02871 0.00005 0.00000 0.00099 0.00099 2.02970 A1 2.04035 -0.00067 0.00000 -0.01198 -0.01245 2.02790 A2 2.10533 -0.00104 0.00000 -0.00921 -0.01008 2.09525 A3 1.67996 -0.00214 0.00000 -0.01551 -0.01523 1.66473 A4 2.09568 0.00012 0.00000 -0.00290 -0.00511 2.09056 A5 1.66068 0.00202 0.00000 0.03565 0.03533 1.69601 A6 1.64227 0.00518 0.00000 0.05738 0.05756 1.69982 A7 2.07292 -0.00030 0.00000 0.00072 0.00136 2.07429 A8 2.11587 -0.00042 0.00000 -0.00834 -0.01079 2.10508 A9 1.29638 -0.00314 0.00000 -0.04290 -0.04244 1.25394 A10 2.07392 -0.00010 0.00000 -0.00218 -0.00162 2.07231 A11 2.04186 0.00109 0.00000 0.03363 0.03318 2.07504 A12 1.23205 -0.00104 0.00000 -0.02568 -0.02596 1.20609 A13 2.09544 -0.00009 0.00000 -0.00515 -0.00587 2.08957 A14 2.16086 -0.00012 0.00000 -0.01461 -0.01743 2.14343 A15 1.63537 0.00237 0.00000 0.04115 0.04155 1.67692 A16 2.00768 -0.00025 0.00000 0.00212 0.00142 2.00910 A17 1.72057 -0.00269 0.00000 -0.02182 -0.02220 1.69838 A18 1.42798 -0.00173 0.00000 -0.05846 -0.05831 1.36966 A19 1.70875 -0.00239 0.00000 -0.01468 -0.01482 1.69393 A20 1.61252 0.00042 0.00000 0.03306 0.03282 1.64534 A21 1.59255 0.00548 0.00000 0.06698 0.06763 1.66018 A22 1.51031 -0.00195 0.00000 -0.01757 -0.01683 1.49348 A23 2.05823 0.00484 0.00000 0.06313 0.06280 2.12103 A24 2.03094 -0.00055 0.00000 -0.00799 -0.00845 2.02249 A25 2.09985 -0.00041 0.00000 -0.00796 -0.00913 2.09072 A26 2.12966 0.00012 0.00000 -0.00396 -0.00675 2.12292 A27 1.26628 -0.00349 0.00000 -0.04745 -0.04723 1.21905 A28 2.05601 0.00078 0.00000 0.02612 0.02576 2.08178 A29 1.26347 0.00005 0.00000 -0.01929 -0.01960 1.24387 A30 2.07038 0.00021 0.00000 0.00061 0.00111 2.07149 A31 2.12246 -0.00029 0.00000 -0.01179 -0.01402 2.10843 A32 2.07229 -0.00058 0.00000 0.00125 0.00156 2.07385 A33 1.68418 0.00068 0.00000 0.02897 0.02921 1.71339 A34 1.67644 -0.00132 0.00000 -0.01094 -0.01091 1.66553 A35 1.62709 0.00561 0.00000 0.05682 0.05679 1.68388 A36 2.10760 -0.00069 0.00000 -0.00913 -0.00991 2.09769 A37 2.09810 -0.00012 0.00000 -0.00477 -0.00662 2.09149 A38 2.03362 -0.00073 0.00000 -0.00962 -0.01023 2.02339 D1 3.01845 -0.00159 0.00000 -0.04556 -0.04544 2.97301 D2 -0.34168 -0.00590 0.00000 -0.09744 -0.09729 -0.43897 D3 -1.30058 -0.00182 0.00000 -0.02765 -0.02743 -1.32801 D4 0.19296 0.00435 0.00000 0.04510 0.04498 0.23794 D5 3.11602 0.00004 0.00000 -0.00679 -0.00687 3.10915 D6 2.15712 0.00412 0.00000 0.06301 0.06299 2.22011 D7 -1.52380 -0.00111 0.00000 -0.03021 -0.03019 -1.55400 D8 1.39925 -0.00542 0.00000 -0.08210 -0.08204 1.31721 D9 0.44035 -0.00134 0.00000 -0.01230 -0.01218 0.42817 D10 1.19235 0.00068 0.00000 -0.00013 0.00078 1.19313 D11 -2.96184 -0.00016 0.00000 -0.00600 -0.00595 -2.96779 D12 -0.91792 -0.00023 0.00000 -0.00862 -0.00908 -0.92699 D13 -3.03424 0.00000 0.00000 -0.00870 -0.00853 -3.04277 D14 -0.90524 -0.00084 0.00000 -0.01457 -0.01527 -0.92050 D15 1.13868 -0.00090 0.00000 -0.01719 -0.01840 1.12029 D16 -0.92723 0.00116 0.00000 0.00170 0.00342 -0.92381 D17 1.20177 0.00032 0.00000 -0.00418 -0.00331 1.19846 D18 -3.03750 0.00026 0.00000 -0.00680 -0.00644 -3.04393 D19 0.28616 0.00574 0.00000 0.09268 0.09237 0.37853 D20 -3.07537 0.00310 0.00000 -0.00675 -0.00673 -3.08210 D21 -1.49640 0.00746 0.00000 0.09428 0.09444 -1.40196 D22 -3.07409 0.00139 0.00000 0.04112 0.04094 -3.03314 D23 -0.15243 -0.00124 0.00000 -0.05831 -0.05816 -0.21059 D24 1.42653 0.00312 0.00000 0.04272 0.04302 1.46955 D25 1.27504 0.00059 0.00000 0.01363 0.01391 1.28895 D26 -2.08649 -0.00204 0.00000 -0.08580 -0.08519 -2.17168 D27 -0.50753 0.00232 0.00000 0.01523 0.01599 -0.49154 D28 -3.06768 0.00030 0.00000 -0.00426 -0.00432 -3.07199 D29 1.23104 0.00167 0.00000 0.01874 0.01906 1.25010 D30 -0.75437 0.00240 0.00000 0.02873 0.02923 -0.72514 D31 -1.06593 -0.00148 0.00000 -0.02450 -0.02485 -1.09078 D32 -3.05040 -0.00010 0.00000 -0.00150 -0.00147 -3.05187 D33 1.24737 0.00062 0.00000 0.00850 0.00870 1.25608 D34 0.91014 -0.00219 0.00000 -0.04287 -0.04348 0.86665 D35 -1.07433 -0.00081 0.00000 -0.01987 -0.02011 -1.09444 D36 -3.05975 -0.00009 0.00000 -0.00987 -0.00993 -3.06968 D37 1.99741 0.00370 0.00000 0.08632 0.08595 2.08336 D38 -1.35412 0.00120 0.00000 -0.00930 -0.00967 -1.36379 D39 -1.01066 -0.00014 0.00000 -0.00428 -0.00541 -1.01607 D40 -3.05329 0.00063 0.00000 -0.00029 -0.00066 -3.05395 D41 1.09847 0.00014 0.00000 -0.00225 -0.00425 1.09422 D42 -3.12526 -0.00011 0.00000 -0.00422 -0.00422 -3.12947 D43 1.11530 0.00066 0.00000 -0.00023 0.00053 1.11583 D44 -1.01613 0.00017 0.00000 -0.00220 -0.00305 -1.01919 D45 2.20931 0.00092 0.00000 0.00277 0.00443 2.21374 D46 -0.49895 0.00172 0.00000 0.01137 0.01125 -0.48770 D47 1.46752 0.00098 0.00000 0.01937 0.01946 1.48698 D48 -1.46841 0.00476 0.00000 0.07500 0.07495 -1.39346 D49 -0.55880 0.00155 0.00000 0.01650 0.01641 -0.54239 D50 1.40767 0.00081 0.00000 0.02450 0.02461 1.43228 D51 -1.52826 0.00460 0.00000 0.08013 0.08010 -1.44816 D52 1.24476 0.00216 0.00000 0.03329 0.03296 1.27772 D53 -3.07195 0.00142 0.00000 0.04129 0.04117 -3.03078 D54 0.27530 0.00521 0.00000 0.09692 0.09666 0.37196 D55 -2.13260 -0.00223 0.00000 -0.06949 -0.06942 -2.20202 D56 -0.16613 -0.00296 0.00000 -0.06149 -0.06121 -0.22734 D57 -3.10206 0.00082 0.00000 -0.00587 -0.00572 -3.10778 D58 0.44779 -0.00226 0.00000 -0.01632 -0.01683 0.43096 D59 -1.31547 -0.00096 0.00000 -0.01942 -0.01969 -1.33516 D60 2.15081 0.00471 0.00000 0.06687 0.06636 2.21717 D61 1.41854 -0.00694 0.00000 -0.09297 -0.09286 1.32567 D62 -0.34472 -0.00564 0.00000 -0.09607 -0.09573 -0.44044 D63 3.12156 0.00003 0.00000 -0.00978 -0.00968 3.11188 D64 -1.51718 -0.00324 0.00000 -0.03721 -0.03724 -1.55442 D65 3.00276 -0.00194 0.00000 -0.04031 -0.04010 2.96265 D66 0.18585 0.00373 0.00000 0.04598 0.04595 0.23179 Item Value Threshold Converged? Maximum Force 0.017097 0.000450 NO RMS Force 0.002973 0.000300 NO Maximum Displacement 0.153241 0.001800 NO RMS Displacement 0.029653 0.001200 NO Predicted change in Energy=-1.131282D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.538533 -2.558478 -0.027532 2 1 0 1.550511 -2.637076 -1.097051 3 1 0 2.496293 -2.554143 0.458134 4 6 0 0.411135 -2.929010 0.681104 5 1 0 0.469759 -2.992941 1.752886 6 6 0 -0.829976 -2.904208 0.086614 7 1 0 -0.908430 -2.941629 -0.982753 8 1 0 -1.730145 -3.132071 0.615691 9 6 0 -1.140049 -0.838944 0.305143 10 1 0 -1.048178 -0.804223 1.373133 11 1 0 -2.140779 -0.867529 -0.077656 12 6 0 -0.074318 -0.470249 -0.485700 13 1 0 -0.216985 -0.412193 -1.549848 14 6 0 1.213064 -0.477560 0.014029 15 1 0 1.383323 -0.369262 1.067393 16 1 0 2.035524 -0.213477 -0.624288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072470 0.000000 3 H 1.073869 1.822081 0.000000 4 C 1.382203 2.131957 2.130287 0.000000 5 H 2.121538 3.068682 2.444538 1.075286 0.000000 6 C 2.396329 2.671917 3.365210 1.376369 2.115100 7 H 2.654596 2.480364 3.717316 2.123637 3.063619 8 H 3.380384 3.733793 4.268677 2.151881 2.480352 9 C 3.200355 3.526832 4.023468 2.629809 3.054038 10 H 3.424959 4.026704 4.057428 2.668935 2.690508 11 H 4.049587 4.218541 4.963283 3.367148 3.831863 12 C 2.678041 2.776501 3.441145 2.764525 3.416323 13 H 3.163199 2.877355 3.997727 3.421411 4.247345 14 C 2.106627 2.451914 2.481150 2.664148 3.146946 15 H 2.452675 3.139387 2.526580 2.765262 2.861502 16 H 2.470252 2.516461 2.619669 3.422982 3.978442 6 7 8 9 10 6 C 0.000000 7 H 1.072894 0.000000 8 H 1.068713 1.807348 0.000000 9 C 2.099813 2.476612 2.388113 0.000000 10 H 2.472383 3.184059 2.541195 1.072496 0.000000 11 H 2.427602 2.576776 2.403643 1.071827 1.817299 12 C 2.612033 2.655282 3.322668 1.377371 2.124901 13 H 3.043666 2.682860 3.791695 2.115457 3.064048 14 C 3.172996 3.400874 4.008853 2.398434 2.658400 15 H 3.505220 4.009027 4.186983 2.677505 2.488948 16 H 3.994560 4.029662 4.923007 3.367390 3.721275 11 12 13 14 15 11 H 0.000000 12 C 2.143501 0.000000 13 H 2.464887 1.075237 0.000000 14 C 3.377684 1.380991 2.120147 0.000000 15 H 3.738810 2.132372 3.068025 1.072516 0.000000 16 H 4.262406 2.129923 2.443347 1.074071 1.819730 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 -1.288006 -0.937715 -0.219360 2 1 0 -1.188617 -1.055489 -1.280701 3 1 0 -1.736331 -1.758335 0.308639 4 6 0 -1.301389 0.326866 0.338440 5 1 0 -1.557823 0.432983 1.377295 6 6 0 -0.698567 1.383389 -0.305576 7 1 0 -0.526689 1.333488 -1.363437 8 1 0 -0.641601 2.363149 0.117476 9 6 0 1.258428 0.928616 0.304809 10 1 0 1.079108 0.967007 1.361511 11 1 0 1.684628 1.810844 -0.129750 12 6 0 1.307612 -0.289024 -0.337128 13 1 0 1.590170 -0.314702 -1.374258 14 6 0 0.718175 -1.406647 0.220203 15 1 0 0.577451 -1.469552 1.281585 16 1 0 0.742183 -2.342299 -0.306683 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5703988 4.0585801 2.5183575 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 232.4646082116 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= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.956815 0.005507 0.011194 -0.290429 Ang= 33.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724645. 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) = -231.610272437 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003384895 0.014124545 0.009499727 2 1 0.001337664 -0.003005296 0.000208952 3 1 0.001115270 -0.003133618 -0.001818321 4 6 0.003236382 -0.025083996 -0.001949638 5 1 0.000457734 -0.001256555 -0.000292243 6 6 -0.001485780 0.014664601 0.008115353 7 1 -0.000349425 -0.002650939 0.000079264 8 1 0.000085938 -0.009838182 0.003329254 9 6 0.003064549 -0.012985855 -0.011801632 10 1 -0.001735124 0.002561060 0.000126829 11 1 -0.001431148 0.006499722 -0.000568609 12 6 -0.003325925 0.025746844 0.002710485 13 1 -0.000071937 0.001258887 0.000253248 14 6 0.002396445 -0.013874048 -0.009096929 15 1 0.000008652 0.003040878 -0.000307999 16 1 0.000081601 0.003931954 0.001512256 ------------------------------------------------------------------- Cartesian Forces: Max 0.025746844 RMS 0.007545004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008988917 RMS 0.001739698 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 --- -0.07047 0.00817 0.01087 0.01139 0.01339 Eigenvalues --- 0.01427 0.01633 0.01696 0.01865 0.02108 Eigenvalues --- 0.02474 0.02642 0.02896 0.03244 0.03378 Eigenvalues --- 0.04679 0.05572 0.05814 0.06035 0.06099 Eigenvalues --- 0.06355 0.06849 0.07542 0.07946 0.08660 Eigenvalues --- 0.09260 0.09552 0.10483 0.30072 0.33537 Eigenvalues --- 0.37740 0.38762 0.39072 0.39373 0.39667 Eigenvalues --- 0.39827 0.39869 0.40027 0.40181 0.40411 Eigenvalues --- 0.41052 0.48980 Eigenvectors required to have negative eigenvalues: R4 R10 D20 D63 D66 1 0.50780 -0.35940 -0.23695 -0.19243 -0.17570 D26 D23 R3 D4 R17 1 -0.17328 -0.17322 -0.16158 -0.15083 -0.15077 RFO step: Lambda0=3.270122159D-10 Lambda=-1.08104462D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.02700291 RMS(Int)= 0.00105220 Iteration 2 RMS(Cart)= 0.00075738 RMS(Int)= 0.00080108 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00080108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02667 0.00003 0.00000 0.00102 0.00102 2.02769 R2 2.02932 0.00016 0.00000 0.00148 0.00148 2.03080 R3 2.61199 0.00026 0.00000 0.00688 0.00723 2.61921 R4 3.98095 0.00170 0.00000 -0.04872 -0.04812 3.93283 R5 2.03200 -0.00019 0.00000 0.00023 0.00023 2.03223 R6 2.60096 0.00033 0.00000 0.01083 0.01101 2.61197 R7 5.22420 0.00899 0.00000 0.14438 0.14343 5.36762 R8 2.02748 0.00004 0.00000 0.00008 0.00008 2.02756 R9 2.01958 0.00058 0.00000 0.00535 0.00539 2.02496 R10 3.96807 -0.00029 0.00000 -0.06273 -0.06354 3.90453 R11 4.51288 0.00308 0.00000 0.06288 0.06324 4.57612 R12 4.54223 0.00436 0.00000 0.16760 0.16776 4.70999 R13 2.02672 0.00006 0.00000 0.00083 0.00083 2.02755 R14 2.02546 0.00010 0.00000 0.00266 0.00291 2.02837 R15 2.60285 0.00017 0.00000 0.00652 0.00689 2.60974 R16 2.03190 -0.00017 0.00000 0.00032 0.00032 2.03222 R17 2.60969 0.00084 0.00000 0.00932 0.00952 2.61922 R18 2.02676 0.00001 0.00000 0.00074 0.00074 2.02750 R19 2.02970 0.00013 0.00000 0.00136 0.00136 2.03106 A1 2.02790 -0.00069 0.00000 -0.01751 -0.01821 2.00968 A2 2.09525 -0.00065 0.00000 -0.01264 -0.01367 2.08158 A3 1.66473 -0.00096 0.00000 -0.00576 -0.00544 1.65929 A4 2.09056 0.00009 0.00000 -0.00270 -0.00490 2.08566 A5 1.69601 0.00140 0.00000 0.03675 0.03652 1.73252 A6 1.69982 0.00267 0.00000 0.05113 0.05109 1.75091 A7 2.07429 -0.00026 0.00000 -0.00164 -0.00097 2.07332 A8 2.10508 -0.00004 0.00000 -0.00475 -0.00713 2.09795 A9 1.25394 -0.00158 0.00000 -0.03652 -0.03614 1.21780 A10 2.07231 -0.00027 0.00000 -0.00497 -0.00442 2.06789 A11 2.07504 0.00082 0.00000 0.03069 0.03026 2.10530 A12 1.20609 -0.00076 0.00000 -0.02308 -0.02335 1.18275 A13 2.08957 -0.00035 0.00000 -0.00538 -0.00664 2.08293 A14 2.14343 -0.00022 0.00000 -0.02537 -0.02849 2.11494 A15 1.67692 0.00164 0.00000 0.04204 0.04226 1.71918 A16 2.00910 -0.00013 0.00000 -0.00048 -0.00231 2.00679 A17 1.69838 -0.00114 0.00000 -0.00722 -0.00750 1.69087 A18 1.36966 -0.00147 0.00000 -0.06514 -0.06530 1.30436 A19 1.69393 -0.00090 0.00000 -0.00401 -0.00423 1.68971 A20 1.64534 0.00080 0.00000 0.04570 0.04586 1.69120 A21 1.66018 0.00291 0.00000 0.05634 0.05675 1.71694 A22 1.49348 -0.00086 0.00000 -0.01314 -0.01217 1.48131 A23 2.12103 0.00271 0.00000 0.05110 0.05024 2.17127 A24 2.02249 -0.00061 0.00000 -0.01165 -0.01268 2.00981 A25 2.09072 -0.00048 0.00000 -0.00803 -0.00942 2.08130 A26 2.12292 0.00014 0.00000 -0.01281 -0.01600 2.10692 A27 1.21905 -0.00176 0.00000 -0.03384 -0.03391 1.18514 A28 2.08178 0.00060 0.00000 0.02417 0.02373 2.10551 A29 1.24387 -0.00036 0.00000 -0.02351 -0.02352 1.22034 A30 2.07149 -0.00011 0.00000 -0.00236 -0.00185 2.06965 A31 2.10843 -0.00011 0.00000 -0.00754 -0.00973 2.09870 A32 2.07385 -0.00031 0.00000 -0.00155 -0.00110 2.07275 A33 1.71339 0.00091 0.00000 0.03427 0.03420 1.74760 A34 1.66553 -0.00067 0.00000 -0.00360 -0.00337 1.66216 A35 1.68388 0.00275 0.00000 0.05053 0.05057 1.73445 A36 2.09769 -0.00062 0.00000 -0.01265 -0.01355 2.08414 A37 2.09149 0.00005 0.00000 -0.00531 -0.00733 2.08416 A38 2.02339 -0.00062 0.00000 -0.01449 -0.01537 2.00802 D1 2.97301 -0.00137 0.00000 -0.05115 -0.05089 2.92212 D2 -0.43897 -0.00383 0.00000 -0.09967 -0.09958 -0.53855 D3 -1.32801 -0.00112 0.00000 -0.03245 -0.03213 -1.36014 D4 0.23794 0.00228 0.00000 0.04455 0.04442 0.28236 D5 3.10915 -0.00017 0.00000 -0.00397 -0.00428 3.10487 D6 2.22011 0.00253 0.00000 0.06324 0.06317 2.28328 D7 -1.55400 -0.00103 0.00000 -0.02964 -0.02979 -1.58379 D8 1.31721 -0.00349 0.00000 -0.07816 -0.07848 1.23873 D9 0.42817 -0.00078 0.00000 -0.01095 -0.01104 0.41714 D10 1.19313 0.00057 0.00000 0.00473 0.00556 1.19870 D11 -2.96779 -0.00004 0.00000 -0.00226 -0.00218 -2.96996 D12 -0.92699 -0.00033 0.00000 -0.00937 -0.00979 -0.93678 D13 -3.04277 -0.00009 0.00000 -0.00797 -0.00783 -3.05060 D14 -0.92050 -0.00069 0.00000 -0.01497 -0.01557 -0.93608 D15 1.12029 -0.00099 0.00000 -0.02208 -0.02318 1.09711 D16 -0.92381 0.00093 0.00000 0.00923 0.01069 -0.91312 D17 1.19846 0.00033 0.00000 0.00224 0.00295 1.20141 D18 -3.04393 0.00003 0.00000 -0.00487 -0.00466 -3.04860 D19 0.37853 0.00374 0.00000 0.10628 0.10592 0.48445 D20 -3.08210 0.00105 0.00000 -0.01166 -0.01114 -3.09324 D21 -1.40196 0.00417 0.00000 0.09051 0.09074 -1.31122 D22 -3.03314 0.00129 0.00000 0.05833 0.05790 -2.97524 D23 -0.21059 -0.00140 0.00000 -0.05961 -0.05916 -0.26975 D24 1.46955 0.00172 0.00000 0.04255 0.04272 1.51227 D25 1.28895 0.00062 0.00000 0.03198 0.03196 1.32090 D26 -2.17168 -0.00207 0.00000 -0.08596 -0.08510 -2.25679 D27 -0.49154 0.00105 0.00000 0.01620 0.01678 -0.47477 D28 -3.07199 0.00001 0.00000 -0.00391 -0.00400 -3.07599 D29 1.25010 0.00103 0.00000 0.01826 0.01840 1.26850 D30 -0.72514 0.00163 0.00000 0.03408 0.03425 -0.69089 D31 -1.09078 -0.00111 0.00000 -0.02616 -0.02638 -1.11715 D32 -3.05187 -0.00009 0.00000 -0.00400 -0.00398 -3.05585 D33 1.25608 0.00051 0.00000 0.01182 0.01187 1.26795 D34 0.86665 -0.00192 0.00000 -0.04784 -0.04829 0.81837 D35 -1.09444 -0.00089 0.00000 -0.02568 -0.02589 -1.12033 D36 -3.06968 -0.00030 0.00000 -0.00985 -0.01004 -3.07972 D37 2.08336 0.00274 0.00000 0.08821 0.08689 2.17025 D38 -1.36379 0.00012 0.00000 -0.02532 -0.02586 -1.38965 D39 -1.01607 -0.00057 0.00000 -0.01945 -0.02052 -1.03659 D40 -3.05395 0.00003 0.00000 -0.01505 -0.01533 -3.06928 D41 1.09422 -0.00065 0.00000 -0.01723 -0.01903 1.07519 D42 -3.12947 -0.00033 0.00000 -0.02145 -0.02139 3.13232 D43 1.11583 0.00028 0.00000 -0.01706 -0.01620 1.09963 D44 -1.01919 -0.00041 0.00000 -0.01924 -0.01990 -1.03909 D45 2.21374 0.00057 0.00000 -0.00706 -0.00517 2.20858 D46 -0.48770 0.00077 0.00000 0.01296 0.01317 -0.47453 D47 1.48698 0.00071 0.00000 0.02635 0.02641 1.51338 D48 -1.39346 0.00304 0.00000 0.07640 0.07652 -1.31694 D49 -0.54239 0.00093 0.00000 0.02684 0.02715 -0.51524 D50 1.43228 0.00087 0.00000 0.04024 0.04040 1.47268 D51 -1.44816 0.00320 0.00000 0.09028 0.09051 -1.35765 D52 1.27772 0.00138 0.00000 0.04049 0.04021 1.31793 D53 -3.03078 0.00132 0.00000 0.05388 0.05345 -2.97734 D54 0.37196 0.00364 0.00000 0.10392 0.10356 0.47552 D55 -2.20202 -0.00205 0.00000 -0.07483 -0.07402 -2.27604 D56 -0.22734 -0.00211 0.00000 -0.06144 -0.06078 -0.28812 D57 -3.10778 0.00021 0.00000 -0.01139 -0.01067 -3.11845 D58 0.43096 -0.00117 0.00000 -0.01409 -0.01450 0.41646 D59 -1.33516 -0.00078 0.00000 -0.02780 -0.02781 -1.36297 D60 2.21717 0.00266 0.00000 0.06552 0.06507 2.28224 D61 1.32567 -0.00404 0.00000 -0.08165 -0.08180 1.24387 D62 -0.44044 -0.00365 0.00000 -0.09537 -0.09511 -0.53555 D63 3.11188 -0.00021 0.00000 -0.00204 -0.00223 3.10966 D64 -1.55442 -0.00174 0.00000 -0.03142 -0.03149 -1.58591 D65 2.96265 -0.00135 0.00000 -0.04514 -0.04480 2.91786 D66 0.23179 0.00209 0.00000 0.04819 0.04808 0.27988 Item Value Threshold Converged? Maximum Force 0.008989 0.000450 NO RMS Force 0.001740 0.000300 NO Maximum Displacement 0.137641 0.001800 NO RMS Displacement 0.026879 0.001200 NO Predicted change in Energy=-6.473226D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.532695 -2.542065 -0.009603 2 1 0 1.547439 -2.632182 -1.078718 3 1 0 2.496658 -2.571698 0.464506 4 6 0 0.414324 -2.966110 0.690760 5 1 0 0.479513 -3.065778 1.759553 6 6 0 -0.838172 -2.893626 0.110702 7 1 0 -0.927100 -2.949235 -0.957096 8 1 0 -1.718009 -3.175818 0.653383 9 6 0 -1.134804 -0.855694 0.277970 10 1 0 -1.055412 -0.802807 1.346654 11 1 0 -2.136839 -0.839285 -0.106447 12 6 0 -0.074097 -0.433625 -0.499183 13 1 0 -0.217454 -0.345704 -1.561358 14 6 0 1.218969 -0.484697 -0.002746 15 1 0 1.384160 -0.363998 1.050475 16 1 0 2.037412 -0.180668 -0.629553 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073008 0.000000 3 H 1.074654 1.812792 0.000000 4 C 1.386029 2.127560 2.131400 0.000000 5 H 2.124472 3.063373 2.447476 1.075408 0.000000 6 C 2.399808 2.678472 3.368963 1.382197 2.117697 7 H 2.667231 2.497731 3.726340 2.124884 3.061425 8 H 3.377613 3.736157 4.261931 2.142946 2.462686 9 C 3.168927 3.491553 4.020819 2.650292 3.112166 10 H 3.400404 4.000485 4.065017 2.696331 2.765414 11 H 4.046519 4.211139 4.979612 3.415751 3.909542 12 C 2.695736 2.792650 3.479776 2.840423 3.512350 13 H 3.208577 2.928441 4.052848 3.512507 4.348909 14 C 2.081162 2.424314 2.491263 2.699225 3.211615 15 H 2.426892 3.115250 2.540661 2.800172 2.936119 16 H 2.493045 2.540027 2.669250 3.483723 4.056937 6 7 8 9 10 6 C 0.000000 7 H 1.072936 0.000000 8 H 1.071563 1.808458 0.000000 9 C 2.066188 2.439558 2.421578 0.000000 10 H 2.438502 3.151330 2.559461 1.072933 0.000000 11 H 2.440082 2.576618 2.492418 1.073368 1.811717 12 C 2.647145 2.695477 3.398600 1.381018 2.122826 13 H 3.110141 2.765340 3.894392 2.117722 3.060662 14 C 3.169801 3.404460 4.037138 2.399310 2.663623 15 H 3.495848 4.006959 4.205647 2.680244 2.496354 16 H 4.022077 4.069469 4.971925 3.367821 3.722636 11 12 13 14 15 11 H 0.000000 12 C 2.138622 0.000000 13 H 2.458541 1.075405 0.000000 14 C 3.376082 1.386030 2.124123 0.000000 15 H 3.736549 2.129038 3.063849 1.072908 0.000000 16 H 4.258144 2.130600 2.445387 1.074788 1.811862 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 -1.022688 -1.200996 -0.224555 2 1 0 -0.885814 -1.292060 -1.284893 3 1 0 -1.316096 -2.104838 0.277305 4 6 0 -1.387905 0.025121 0.308672 5 1 0 -1.721000 0.067102 1.330331 6 6 0 -0.981579 1.197248 -0.300825 7 1 0 -0.794072 1.202938 -1.357234 8 1 0 -1.217671 2.153125 0.122031 9 6 0 0.994891 1.185412 0.301304 10 1 0 0.806204 1.189607 1.357507 11 1 0 1.263104 2.136386 -0.118016 12 6 0 1.384295 0.009843 -0.309933 13 1 0 1.718034 0.047182 -1.331559 14 6 0 1.009333 -1.212637 0.224879 15 1 0 0.874523 -1.304767 1.285289 16 1 0 1.294715 -2.118633 -0.278011 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5925544 4.0059708 2.4862870 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 231.8358018285 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993424 0.000388 0.009468 -0.114097 Ang= 13.15 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724633. 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) = -231.616675021 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001997944 0.006510521 0.004324843 2 1 0.001017038 -0.001642210 -0.000031715 3 1 0.000633195 -0.000978690 -0.000965534 4 6 0.002612311 -0.009262069 -0.002620785 5 1 0.000461245 -0.000913467 -0.000183500 6 6 -0.001141544 0.009660536 0.005652407 7 1 -0.000645183 -0.001777810 -0.000011704 8 1 -0.000082462 -0.005695811 0.001364187 9 6 -0.000372185 -0.008454157 -0.006332360 10 1 -0.001412543 0.001502607 0.000146721 11 1 -0.000882934 0.003657458 -0.000274152 12 6 0.001615308 0.010904050 0.002564327 13 1 0.000045126 0.001066917 0.000180161 14 6 -0.000511278 -0.007194922 -0.004660279 15 1 0.000169236 0.001707639 0.000012246 16 1 0.000492615 0.000909408 0.000835138 ------------------------------------------------------------------- Cartesian Forces: Max 0.010904050 RMS 0.003747395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002851207 RMS 0.000820788 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 --- -0.06991 0.00807 0.01085 0.01118 0.01322 Eigenvalues --- 0.01425 0.01667 0.01693 0.01843 0.02090 Eigenvalues --- 0.02454 0.02618 0.02870 0.03199 0.03360 Eigenvalues --- 0.04618 0.05425 0.05680 0.05903 0.06018 Eigenvalues --- 0.06314 0.06746 0.07458 0.07798 0.08536 Eigenvalues --- 0.09001 0.09454 0.10358 0.29813 0.33285 Eigenvalues --- 0.37556 0.38705 0.39070 0.39317 0.39663 Eigenvalues --- 0.39821 0.39861 0.40015 0.40168 0.40410 Eigenvalues --- 0.40989 0.48689 Eigenvectors required to have negative eigenvalues: R4 R10 D20 D63 D26 1 0.50913 -0.36886 -0.23512 -0.18990 -0.17744 D23 D66 R3 R17 R15 1 -0.17443 -0.17045 -0.16424 -0.15044 0.14710 RFO step: Lambda0=2.335089508D-05 Lambda=-3.68162655D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02457723 RMS(Int)= 0.00087628 Iteration 2 RMS(Cart)= 0.00065255 RMS(Int)= 0.00062391 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02769 0.00018 0.00000 0.00183 0.00183 2.02952 R2 2.03080 0.00017 0.00000 0.00166 0.00166 2.03246 R3 2.61921 -0.00004 0.00000 0.00847 0.00875 2.62797 R4 3.93283 -0.00040 0.00000 -0.07467 -0.07400 3.85883 R5 2.03223 -0.00007 0.00000 0.00072 0.00072 2.03295 R6 2.61197 0.00104 0.00000 0.00717 0.00750 2.61948 R7 5.36762 0.00285 0.00000 0.07944 0.07843 5.44605 R8 2.02756 0.00016 0.00000 0.00109 0.00109 2.02864 R9 2.02496 0.00071 0.00000 0.00597 0.00602 2.03098 R10 3.90453 -0.00101 0.00000 -0.04342 -0.04433 3.86020 R11 4.57612 0.00118 0.00000 0.07174 0.07204 4.64816 R12 4.70999 0.00232 0.00000 0.19224 0.19253 4.90252 R13 2.02755 0.00012 0.00000 0.00135 0.00135 2.02890 R14 2.02837 0.00027 0.00000 0.00304 0.00324 2.03161 R15 2.60974 0.00186 0.00000 0.00664 0.00692 2.61667 R16 2.03222 -0.00010 0.00000 0.00073 0.00073 2.03295 R17 2.61922 -0.00038 0.00000 0.00999 0.01027 2.62949 R18 2.02750 0.00023 0.00000 0.00176 0.00176 2.02926 R19 2.03106 0.00015 0.00000 0.00149 0.00149 2.03255 A1 2.00968 -0.00051 0.00000 -0.01997 -0.02066 1.98902 A2 2.08158 -0.00015 0.00000 -0.01062 -0.01138 2.07020 A3 1.65929 -0.00023 0.00000 0.00757 0.00775 1.66704 A4 2.08566 0.00002 0.00000 -0.00371 -0.00498 2.08068 A5 1.73252 0.00061 0.00000 0.02812 0.02822 1.76075 A6 1.75091 0.00089 0.00000 0.03395 0.03369 1.78460 A7 2.07332 -0.00013 0.00000 -0.00497 -0.00441 2.06890 A8 2.09795 0.00029 0.00000 0.00491 0.00348 2.10142 A9 1.21780 -0.00060 0.00000 -0.02575 -0.02544 1.19236 A10 2.06789 -0.00040 0.00000 -0.00817 -0.00782 2.06007 A11 2.10530 0.00044 0.00000 0.02502 0.02473 2.13002 A12 1.18275 -0.00014 0.00000 -0.00923 -0.00944 1.17331 A13 2.08293 -0.00043 0.00000 -0.00168 -0.00258 2.08035 A14 2.11494 0.00010 0.00000 -0.02809 -0.03044 2.08450 A15 1.71918 0.00078 0.00000 0.03322 0.03293 1.75212 A16 2.00679 -0.00033 0.00000 -0.00893 -0.01059 1.99620 A17 1.69087 -0.00025 0.00000 -0.00404 -0.00424 1.68664 A18 1.30436 -0.00089 0.00000 -0.06667 -0.06694 1.23743 A19 1.68971 -0.00016 0.00000 -0.00555 -0.00598 1.68373 A20 1.69120 0.00071 0.00000 0.04664 0.04708 1.73827 A21 1.71694 0.00096 0.00000 0.03939 0.03948 1.75641 A22 1.48131 -0.00025 0.00000 -0.02132 -0.02029 1.46102 A23 2.17127 0.00098 0.00000 0.03194 0.03050 2.20177 A24 2.00981 -0.00053 0.00000 -0.01502 -0.01571 1.99411 A25 2.08130 -0.00039 0.00000 -0.00241 -0.00302 2.07827 A26 2.10692 0.00025 0.00000 -0.01808 -0.02030 2.08662 A27 1.18514 -0.00052 0.00000 -0.01392 -0.01426 1.17088 A28 2.10551 0.00032 0.00000 0.02082 0.02053 2.12604 A29 1.22034 -0.00040 0.00000 -0.02418 -0.02392 1.19642 A30 2.06965 -0.00028 0.00000 -0.00492 -0.00455 2.06510 A31 2.09870 0.00006 0.00000 -0.00006 -0.00153 2.09718 A32 2.07275 -0.00007 0.00000 -0.00442 -0.00398 2.06877 A33 1.74760 0.00077 0.00000 0.03118 0.03092 1.77852 A34 1.66216 -0.00020 0.00000 0.00809 0.00831 1.67047 A35 1.73445 0.00055 0.00000 0.03006 0.03017 1.76462 A36 2.08414 -0.00033 0.00000 -0.01176 -0.01248 2.07166 A37 2.08416 0.00018 0.00000 -0.00409 -0.00533 2.07883 A38 2.00802 -0.00040 0.00000 -0.01828 -0.01901 1.98901 D1 2.92212 -0.00088 0.00000 -0.04997 -0.04969 2.87243 D2 -0.53855 -0.00181 0.00000 -0.08044 -0.08055 -0.61909 D3 -1.36014 -0.00061 0.00000 -0.03162 -0.03126 -1.39141 D4 0.28236 0.00066 0.00000 0.03102 0.03091 0.31326 D5 3.10487 -0.00027 0.00000 0.00055 0.00005 3.10492 D6 2.28328 0.00093 0.00000 0.04936 0.04933 2.33261 D7 -1.58379 -0.00065 0.00000 -0.02348 -0.02362 -1.60741 D8 1.23873 -0.00159 0.00000 -0.05395 -0.05448 1.18425 D9 0.41714 -0.00039 0.00000 -0.00513 -0.00520 0.41194 D10 1.19870 0.00035 0.00000 0.00404 0.00437 1.20306 D11 -2.96996 0.00011 0.00000 0.00068 0.00078 -2.96919 D12 -0.93678 -0.00025 0.00000 -0.01074 -0.01093 -0.94771 D13 -3.05060 -0.00012 0.00000 -0.00972 -0.00973 -3.06032 D14 -0.93608 -0.00036 0.00000 -0.01308 -0.01331 -0.94939 D15 1.09711 -0.00072 0.00000 -0.02450 -0.02502 1.07208 D16 -0.91312 0.00037 0.00000 0.00583 0.00636 -0.90676 D17 1.20141 0.00013 0.00000 0.00246 0.00277 1.20418 D18 -3.04860 -0.00023 0.00000 -0.00896 -0.00894 -3.05754 D19 0.48445 0.00171 0.00000 0.09023 0.09011 0.57456 D20 -3.09324 -0.00009 0.00000 -0.01374 -0.01306 -3.10630 D21 -1.31122 0.00165 0.00000 0.07518 0.07566 -1.23556 D22 -2.97524 0.00082 0.00000 0.06042 0.06001 -2.91523 D23 -0.26975 -0.00097 0.00000 -0.04355 -0.04316 -0.31291 D24 1.51227 0.00076 0.00000 0.04538 0.04555 1.55783 D25 1.32090 0.00029 0.00000 0.03361 0.03361 1.35452 D26 -2.25679 -0.00150 0.00000 -0.07036 -0.06956 -2.32634 D27 -0.47477 0.00023 0.00000 0.01856 0.01916 -0.45561 D28 -3.07599 -0.00028 0.00000 -0.01076 -0.01091 -3.08690 D29 1.26850 0.00037 0.00000 0.00601 0.00593 1.27443 D30 -0.69089 0.00070 0.00000 0.02622 0.02606 -0.66483 D31 -1.11715 -0.00079 0.00000 -0.03308 -0.03316 -1.15031 D32 -3.05585 -0.00015 0.00000 -0.01631 -0.01632 -3.07217 D33 1.26795 0.00018 0.00000 0.00391 0.00381 1.27176 D34 0.81837 -0.00142 0.00000 -0.05244 -0.05249 0.76588 D35 -1.12033 -0.00078 0.00000 -0.03566 -0.03565 -1.15598 D36 -3.07972 -0.00045 0.00000 -0.01545 -0.01552 -3.09524 D37 2.17025 0.00148 0.00000 0.07574 0.07409 2.24434 D38 -1.38965 -0.00027 0.00000 -0.02202 -0.02215 -1.41180 D39 -1.03659 -0.00079 0.00000 -0.04551 -0.04622 -1.08281 D40 -3.06928 -0.00036 0.00000 -0.03806 -0.03820 -3.10748 D41 1.07519 -0.00102 0.00000 -0.04039 -0.04159 1.03359 D42 3.13232 -0.00047 0.00000 -0.05045 -0.05029 3.08203 D43 1.09963 -0.00003 0.00000 -0.04300 -0.04227 1.05736 D44 -1.03909 -0.00069 0.00000 -0.04533 -0.04567 -1.08476 D45 2.20858 0.00041 0.00000 -0.02397 -0.02230 2.18627 D46 -0.47453 0.00030 0.00000 0.01706 0.01750 -0.45703 D47 1.51338 0.00051 0.00000 0.03635 0.03640 1.54978 D48 -1.31694 0.00159 0.00000 0.07093 0.07125 -1.24569 D49 -0.51524 0.00054 0.00000 0.04198 0.04233 -0.47291 D50 1.47268 0.00075 0.00000 0.06127 0.06123 1.53390 D51 -1.35765 0.00183 0.00000 0.09586 0.09608 -1.26157 D52 1.31793 0.00059 0.00000 0.03376 0.03368 1.35162 D53 -2.97734 0.00080 0.00000 0.05305 0.05258 -2.92476 D54 0.47552 0.00188 0.00000 0.08764 0.08742 0.56295 D55 -2.27604 -0.00124 0.00000 -0.05901 -0.05800 -2.33404 D56 -0.28812 -0.00102 0.00000 -0.03972 -0.03910 -0.32723 D57 -3.11845 0.00005 0.00000 -0.00514 -0.00426 -3.12270 D58 0.41646 -0.00037 0.00000 -0.00593 -0.00604 0.41042 D59 -1.36297 -0.00050 0.00000 -0.03113 -0.03083 -1.39380 D60 2.28224 0.00084 0.00000 0.04881 0.04871 2.33095 D61 1.24387 -0.00169 0.00000 -0.05475 -0.05516 1.18871 D62 -0.53555 -0.00182 0.00000 -0.07995 -0.07996 -0.61551 D63 3.10966 -0.00048 0.00000 0.00000 -0.00041 3.10924 D64 -1.58591 -0.00058 0.00000 -0.02001 -0.02014 -1.60605 D65 2.91786 -0.00071 0.00000 -0.04521 -0.04494 2.87292 D66 0.27988 0.00064 0.00000 0.03473 0.03461 0.31448 Item Value Threshold Converged? Maximum Force 0.002851 0.000450 NO RMS Force 0.000821 0.000300 NO Maximum Displacement 0.099652 0.001800 NO RMS Displacement 0.024429 0.001200 NO Predicted change in Energy=-2.202307D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.531441 -2.520856 -0.003604 2 1 0 1.551065 -2.625040 -1.072336 3 1 0 2.500826 -2.578232 0.458752 4 6 0 0.419759 -2.985844 0.690574 5 1 0 0.496348 -3.115966 1.755716 6 6 0 -0.846587 -2.884136 0.136061 7 1 0 -0.960182 -2.964993 -0.928356 8 1 0 -1.698369 -3.218601 0.699700 9 6 0 -1.138460 -0.865691 0.252001 10 1 0 -1.086958 -0.797270 1.322229 11 1 0 -2.134972 -0.805510 -0.146924 12 6 0 -0.071579 -0.409398 -0.503579 13 1 0 -0.210017 -0.292971 -1.564054 14 6 0 1.225675 -0.501882 -0.008849 15 1 0 1.386807 -0.366670 1.044188 16 1 0 2.044488 -0.169933 -0.622219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073978 0.000000 3 H 1.075533 1.802351 0.000000 4 C 1.390660 2.125532 2.133244 0.000000 5 H 2.126213 3.057992 2.447286 1.075790 0.000000 6 C 2.409667 2.697422 3.376815 1.386168 2.116719 7 H 2.694552 2.538239 3.748630 2.127347 3.057534 8 H 3.378337 3.748499 4.254570 2.130898 2.437721 9 C 3.151710 3.476021 4.027399 2.667479 3.161881 10 H 3.403615 4.004229 4.097513 2.731125 2.840972 11 H 4.050375 4.213543 5.000001 3.461490 3.985234 12 C 2.697759 2.804555 3.499598 2.881925 3.571059 13 H 3.229729 2.963400 4.082013 3.568127 4.414649 14 C 2.042003 2.396807 2.481106 2.703472 3.237135 15 H 2.399854 3.099498 2.544558 2.814302 2.976208 16 H 2.484500 2.544331 2.678926 3.506070 4.090284 6 7 8 9 10 6 C 0.000000 7 H 1.073511 0.000000 8 H 1.074751 1.805493 0.000000 9 C 2.042732 2.414973 2.459698 0.000000 10 H 2.412423 3.127336 2.573754 1.073648 0.000000 11 H 2.461850 2.579561 2.594302 1.075081 1.804664 12 C 2.670975 2.738817 3.462073 1.384681 2.124856 13 H 3.163819 2.847203 3.987366 2.118507 3.058427 14 C 3.160760 3.419120 4.053719 2.406146 2.684641 15 H 3.485739 4.018777 4.215506 2.693243 2.526310 16 H 4.037350 4.115109 5.005080 3.373352 3.739035 11 12 13 14 15 11 H 0.000000 12 C 2.131126 0.000000 13 H 2.444669 1.075792 0.000000 14 C 3.377159 1.391467 2.126856 0.000000 15 H 3.743562 2.127040 3.059118 1.073840 0.000000 16 H 4.254145 2.132876 2.446423 1.075578 1.802266 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 -0.951454 -1.241762 -0.228796 2 1 0 -0.809983 -1.329221 -1.289817 3 1 0 -1.239942 -2.160304 0.250606 4 6 0 -1.412756 -0.034339 0.284296 5 1 0 -1.792048 -0.014997 1.290819 6 6 0 -1.021407 1.166171 -0.287615 7 1 0 -0.840922 1.208230 -1.345009 8 1 0 -1.361086 2.091141 0.141498 9 6 0 0.937330 1.227610 0.288865 10 1 0 0.751678 1.248933 1.346125 11 1 0 1.217575 2.177449 -0.129548 12 6 0 1.410181 0.060962 -0.287922 13 1 0 1.783321 0.104821 -1.295975 14 6 0 1.037347 -1.175724 0.229556 15 1 0 0.905649 -1.272075 1.290925 16 1 0 1.390310 -2.071483 -0.249923 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5955995 3.9954207 2.4655835 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 231.4825114667 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 -0.000314 0.005862 -0.020024 Ang= -2.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.618907804 A.U. after 11 cycles NFock= 11 Conv=0.92D-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 -0.001227408 0.002335525 -0.000884201 2 1 0.000361785 -0.000531105 -0.000155817 3 1 0.000049889 0.000315507 0.000158108 4 6 0.000890978 -0.000166412 -0.001096929 5 1 0.000566877 -0.000386635 -0.000119502 6 6 0.000407123 0.001645630 0.002634357 7 1 -0.000313353 -0.000368985 0.000001120 8 1 -0.000352670 -0.001005948 0.000067777 9 6 -0.001520103 -0.001479874 -0.002228063 10 1 -0.000457295 0.000504925 -0.000029666 11 1 -0.000363590 0.000414447 -0.000163993 12 6 0.002641084 0.001046843 0.001549372 13 1 0.000149542 0.000675704 0.000199590 14 6 -0.001173154 -0.002857789 0.000009351 15 1 0.000033245 0.000516249 0.000190524 16 1 0.000307047 -0.000658080 -0.000132030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002857789 RMS 0.001057212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001829567 RMS 0.000340550 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 --- -0.06945 0.00765 0.01042 0.01125 0.01310 Eigenvalues --- 0.01422 0.01628 0.01721 0.01807 0.02066 Eigenvalues --- 0.02433 0.02596 0.02840 0.03159 0.03368 Eigenvalues --- 0.04559 0.05256 0.05525 0.05800 0.05981 Eigenvalues --- 0.06282 0.06657 0.07389 0.07688 0.08418 Eigenvalues --- 0.08800 0.09389 0.10255 0.29582 0.32988 Eigenvalues --- 0.37305 0.38640 0.39067 0.39265 0.39660 Eigenvalues --- 0.39815 0.39854 0.40005 0.40157 0.40409 Eigenvalues --- 0.40954 0.48444 Eigenvectors required to have negative eigenvalues: R4 R10 D20 D63 D26 1 0.51503 -0.37284 -0.23247 -0.18713 -0.17505 D23 D66 R3 R17 R15 1 -0.17202 -0.16810 -0.16599 -0.15097 0.14960 RFO step: Lambda0=1.554009418D-06 Lambda=-5.10290215D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01540121 RMS(Int)= 0.00020471 Iteration 2 RMS(Cart)= 0.00016672 RMS(Int)= 0.00011483 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011483 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02952 0.00021 0.00000 0.00106 0.00106 2.03059 R2 2.03246 0.00010 0.00000 0.00070 0.00070 2.03317 R3 2.62797 -0.00020 0.00000 0.00229 0.00236 2.63032 R4 3.85883 -0.00183 0.00000 -0.03361 -0.03345 3.82538 R5 2.03295 -0.00003 0.00000 0.00017 0.00017 2.03312 R6 2.61948 0.00022 0.00000 0.00343 0.00359 2.62307 R7 5.44605 -0.00049 0.00000 0.00778 0.00754 5.45359 R8 2.02864 0.00006 0.00000 0.00077 0.00077 2.02941 R9 2.03098 0.00043 0.00000 0.00297 0.00304 2.03402 R10 3.86020 -0.00013 0.00000 -0.01402 -0.01420 3.84601 R11 4.64816 0.00017 0.00000 0.02787 0.02790 4.67606 R12 4.90252 0.00046 0.00000 0.07531 0.07535 4.97787 R13 2.02890 -0.00002 0.00000 0.00054 0.00054 2.02944 R14 2.03161 0.00021 0.00000 0.00079 0.00080 2.03240 R15 2.61667 0.00094 0.00000 0.00186 0.00192 2.61859 R16 2.03295 -0.00014 0.00000 0.00033 0.00033 2.03328 R17 2.62949 -0.00087 0.00000 -0.00088 -0.00086 2.62863 R18 2.02926 0.00026 0.00000 0.00120 0.00120 2.03047 R19 2.03255 0.00011 0.00000 0.00058 0.00058 2.03313 A1 1.98902 -0.00006 0.00000 -0.00635 -0.00639 1.98264 A2 2.07020 0.00021 0.00000 -0.00087 -0.00091 2.06929 A3 1.66704 0.00015 0.00000 0.01150 0.01153 1.67857 A4 2.08068 -0.00021 0.00000 -0.00121 -0.00122 2.07946 A5 1.76075 -0.00016 0.00000 -0.00097 -0.00091 1.75983 A6 1.78460 0.00013 0.00000 0.00459 0.00447 1.78907 A7 2.06890 0.00008 0.00000 -0.00242 -0.00233 2.06657 A8 2.10142 -0.00001 0.00000 0.00122 0.00106 2.10248 A9 1.19236 -0.00035 0.00000 -0.01067 -0.01062 1.18173 A10 2.06007 -0.00009 0.00000 0.00064 0.00068 2.06076 A11 2.13002 0.00013 0.00000 0.01296 0.01289 2.14291 A12 1.17331 0.00020 0.00000 0.00129 0.00121 1.17451 A13 2.08035 -0.00035 0.00000 -0.00169 -0.00166 2.07869 A14 2.08450 0.00056 0.00000 -0.00425 -0.00460 2.07990 A15 1.75212 0.00019 0.00000 0.01569 0.01546 1.76758 A16 1.99620 -0.00032 0.00000 -0.00843 -0.00851 1.98769 A17 1.68664 -0.00004 0.00000 -0.01190 -0.01193 1.67470 A18 1.23743 0.00001 0.00000 -0.02758 -0.02757 1.20985 A19 1.68373 0.00005 0.00000 -0.00460 -0.00472 1.67901 A20 1.73827 0.00029 0.00000 0.01522 0.01536 1.75364 A21 1.75641 -0.00021 0.00000 0.01086 0.01076 1.76717 A22 1.46102 0.00008 0.00000 -0.01362 -0.01340 1.44762 A23 2.20177 -0.00013 0.00000 0.00731 0.00685 2.20862 A24 1.99411 -0.00016 0.00000 -0.00557 -0.00558 1.98853 A25 2.07827 -0.00024 0.00000 -0.00078 -0.00075 2.07752 A26 2.08662 0.00033 0.00000 -0.00503 -0.00526 2.08136 A27 1.17088 0.00028 0.00000 0.00543 0.00526 1.17614 A28 2.12604 0.00004 0.00000 0.00894 0.00892 2.13496 A29 1.19642 -0.00036 0.00000 -0.00971 -0.00964 1.18678 A30 2.06510 -0.00029 0.00000 -0.00170 -0.00163 2.06347 A31 2.09718 0.00018 0.00000 0.00586 0.00565 2.10282 A32 2.06877 0.00004 0.00000 -0.00486 -0.00476 2.06401 A33 1.77852 0.00041 0.00000 0.00456 0.00443 1.78294 A34 1.67047 0.00014 0.00000 0.01099 0.01099 1.68146 A35 1.76462 -0.00059 0.00000 -0.00818 -0.00809 1.75653 A36 2.07166 0.00002 0.00000 0.00017 0.00014 2.07180 A37 2.07883 -0.00001 0.00000 0.00153 0.00154 2.08037 A38 1.98901 0.00000 0.00000 -0.00590 -0.00589 1.98312 D1 2.87243 -0.00028 0.00000 -0.02031 -0.02026 2.85217 D2 -0.61909 -0.00038 0.00000 -0.02197 -0.02201 -0.64110 D3 -1.39141 -0.00029 0.00000 -0.00934 -0.00929 -1.40070 D4 0.31326 -0.00015 0.00000 -0.00272 -0.00271 0.31055 D5 3.10492 -0.00025 0.00000 -0.00438 -0.00446 3.10047 D6 2.33261 -0.00015 0.00000 0.00826 0.00826 2.34087 D7 -1.60741 0.00005 0.00000 -0.00410 -0.00407 -1.61148 D8 1.18425 -0.00005 0.00000 -0.00576 -0.00582 1.17843 D9 0.41194 0.00005 0.00000 0.00688 0.00690 0.41884 D10 1.20306 -0.00008 0.00000 -0.01439 -0.01441 1.18866 D11 -2.96919 0.00008 0.00000 -0.00975 -0.00972 -2.97890 D12 -0.94771 0.00000 0.00000 -0.01464 -0.01464 -0.96235 D13 -3.06032 -0.00013 0.00000 -0.01819 -0.01821 -3.07854 D14 -0.94939 0.00003 0.00000 -0.01354 -0.01352 -0.96291 D15 1.07208 -0.00006 0.00000 -0.01844 -0.01844 1.05364 D16 -0.90676 -0.00038 0.00000 -0.01817 -0.01823 -0.92499 D17 1.20418 -0.00022 0.00000 -0.01352 -0.01354 1.19064 D18 -3.05754 -0.00030 0.00000 -0.01842 -0.01846 -3.07599 D19 0.57456 0.00029 0.00000 0.02519 0.02522 0.59978 D20 -3.10630 -0.00002 0.00000 -0.00653 -0.00643 -3.11273 D21 -1.23556 0.00034 0.00000 0.03018 0.03041 -1.20516 D22 -2.91523 0.00022 0.00000 0.02294 0.02288 -2.89235 D23 -0.31291 -0.00009 0.00000 -0.00879 -0.00877 -0.32168 D24 1.55783 0.00027 0.00000 0.02792 0.02807 1.58590 D25 1.35452 -0.00003 0.00000 0.00763 0.00770 1.36222 D26 -2.32634 -0.00034 0.00000 -0.02410 -0.02394 -2.35029 D27 -0.45561 0.00002 0.00000 0.01262 0.01290 -0.44271 D28 -3.08690 -0.00041 0.00000 -0.02166 -0.02157 -3.10847 D29 1.27443 -0.00020 0.00000 -0.02038 -0.02038 1.25405 D30 -0.66483 -0.00006 0.00000 -0.00798 -0.00800 -0.67283 D31 -1.15031 -0.00053 0.00000 -0.03248 -0.03244 -1.18275 D32 -3.07217 -0.00032 0.00000 -0.03120 -0.03125 -3.10342 D33 1.27176 -0.00017 0.00000 -0.01880 -0.01887 1.25289 D34 0.76588 -0.00056 0.00000 -0.03392 -0.03378 0.73209 D35 -1.15598 -0.00035 0.00000 -0.03264 -0.03259 -1.18857 D36 -3.09524 -0.00021 0.00000 -0.02024 -0.02021 -3.11545 D37 2.24434 0.00035 0.00000 0.03630 0.03610 2.28044 D38 -1.41180 0.00002 0.00000 0.00796 0.00798 -1.40382 D39 -1.08281 -0.00046 0.00000 -0.03823 -0.03833 -1.12114 D40 -3.10748 -0.00037 0.00000 -0.03452 -0.03458 3.14112 D41 1.03359 -0.00075 0.00000 -0.03770 -0.03784 0.99575 D42 3.08203 -0.00013 0.00000 -0.03696 -0.03692 3.04512 D43 1.05736 -0.00004 0.00000 -0.03324 -0.03317 1.02419 D44 -1.08476 -0.00042 0.00000 -0.03643 -0.03642 -1.12118 D45 2.18627 0.00037 0.00000 -0.01881 -0.01844 2.16784 D46 -0.45703 0.00021 0.00000 0.01364 0.01387 -0.44316 D47 1.54978 0.00043 0.00000 0.02651 0.02659 1.57637 D48 -1.24569 0.00065 0.00000 0.02977 0.02996 -1.21574 D49 -0.47291 0.00025 0.00000 0.02956 0.02963 -0.44328 D50 1.53390 0.00047 0.00000 0.04243 0.04235 1.57625 D51 -1.26157 0.00070 0.00000 0.04569 0.04571 -1.21586 D52 1.35162 0.00006 0.00000 0.01462 0.01465 1.36627 D53 -2.92476 0.00028 0.00000 0.02748 0.02738 -2.89738 D54 0.56295 0.00050 0.00000 0.03075 0.03074 0.59369 D55 -2.33404 -0.00012 0.00000 -0.00998 -0.00978 -2.34381 D56 -0.32723 0.00009 0.00000 0.00288 0.00295 -0.32428 D57 -3.12270 0.00032 0.00000 0.00615 0.00631 -3.11639 D58 0.41042 0.00018 0.00000 0.00717 0.00720 0.41761 D59 -1.39380 -0.00024 0.00000 -0.00878 -0.00870 -1.40250 D60 2.33095 -0.00026 0.00000 0.00088 0.00093 2.33188 D61 1.18871 0.00001 0.00000 -0.00260 -0.00275 1.18596 D62 -0.61551 -0.00041 0.00000 -0.01855 -0.01865 -0.63416 D63 3.10924 -0.00044 0.00000 -0.00890 -0.00902 3.10022 D64 -1.60605 0.00030 0.00000 0.00004 0.00000 -1.60605 D65 2.87292 -0.00012 0.00000 -0.01591 -0.01590 2.85702 D66 0.31448 -0.00015 0.00000 -0.00625 -0.00626 0.30822 Item Value Threshold Converged? Maximum Force 0.001830 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.064649 0.001800 NO RMS Displacement 0.015403 0.001200 NO Predicted change in Energy=-2.653916D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.529378 -2.511572 -0.013054 2 1 0 1.542635 -2.619269 -1.082101 3 1 0 2.504332 -2.571628 0.437979 4 6 0 0.426659 -2.987930 0.690154 5 1 0 0.519857 -3.131079 1.752386 6 6 0 -0.849564 -2.879755 0.155101 7 1 0 -0.979855 -2.969094 -0.907134 8 1 0 -1.690238 -3.230722 0.728372 9 6 0 -1.145561 -0.867785 0.235607 10 1 0 -1.117454 -0.789159 1.306288 11 1 0 -2.134638 -0.798809 -0.181135 12 6 0 -0.066603 -0.406082 -0.501171 13 1 0 -0.192739 -0.276510 -1.561832 14 6 0 1.226652 -0.510078 0.000416 15 1 0 1.383907 -0.373375 1.054495 16 1 0 2.052517 -0.180142 -0.605074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074541 0.000000 3 H 1.075905 1.799382 0.000000 4 C 1.391907 2.126546 2.133921 0.000000 5 H 2.125958 3.056525 2.445157 1.075879 0.000000 6 C 2.413130 2.705760 3.379879 1.388067 2.118915 7 H 2.702767 2.552634 3.755910 2.128371 3.057519 8 H 3.381244 3.755416 4.255954 2.131117 2.437838 9 C 3.149471 3.468494 4.033083 2.678340 3.193233 10 H 3.422438 4.016189 4.128981 2.756538 2.892123 11 H 4.048063 4.200970 5.004621 3.480178 4.027943 12 C 2.686727 2.797379 3.490172 2.885915 3.584420 13 H 3.218680 2.954688 4.067063 3.578672 4.431749 14 C 2.024303 2.391731 2.464532 2.693600 3.230883 15 H 2.394308 3.103914 2.543180 2.808018 2.972973 16 H 2.461652 2.537100 2.647887 3.493523 4.076113 6 7 8 9 10 6 C 0.000000 7 H 1.073918 0.000000 8 H 1.076359 1.802213 0.000000 9 C 2.035220 2.397669 2.474462 0.000000 10 H 2.401581 3.109709 2.573577 1.073933 0.000000 11 H 2.468766 2.563345 2.634178 1.075502 1.801995 12 C 2.676337 2.750976 3.482320 1.385699 2.125545 13 H 3.186873 2.880657 4.026773 2.118551 3.056799 14 C 3.154358 3.426234 4.054635 2.410532 2.697781 15 H 3.475521 4.021581 4.209650 2.704298 2.548152 16 H 4.035821 4.130953 5.009224 3.377469 3.751389 11 12 13 14 15 11 H 0.000000 12 C 2.129184 0.000000 13 H 2.439281 1.075965 0.000000 14 C 3.378549 1.391012 2.123639 0.000000 15 H 3.753389 2.127238 3.056200 1.074476 0.000000 16 H 4.253791 2.133662 2.442508 1.075885 1.799596 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 -0.957461 -1.227770 -0.239336 2 1 0 -0.815831 -1.311035 -1.301242 3 1 0 -1.261726 -2.147858 0.228032 4 6 0 -1.417394 -0.020209 0.278027 5 1 0 -1.814268 -0.009844 1.277977 6 6 0 -1.003471 1.184687 -0.272992 7 1 0 -0.824817 1.241417 -1.330425 8 1 0 -1.350974 2.106622 0.160397 9 6 0 0.956428 1.220138 0.274420 10 1 0 0.780422 1.266459 1.332819 11 1 0 1.263405 2.155718 -0.158198 12 6 0 1.413492 0.035331 -0.280094 13 1 0 1.801748 0.059419 -1.283279 14 6 0 1.008841 -1.189582 0.240250 15 1 0 0.873700 -1.279803 1.302368 16 1 0 1.345724 -2.096669 -0.230103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914877 4.0088352 2.4632095 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 231.5066619718 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000134 0.001467 0.007190 Ang= 0.84 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724649. 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) = -231.619225553 A.U. after 12 cycles NFock= 12 Conv=0.22D-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 -0.000686493 0.001708794 -0.001362346 2 1 -0.000044376 0.000117405 0.000016381 3 1 -0.000154031 -0.000026191 0.000431565 4 6 -0.000832910 0.001020149 -0.000646928 5 1 0.000301222 0.000063596 -0.000078120 6 6 0.001126624 -0.001472198 0.000793231 7 1 0.000123242 -0.000366009 0.000031930 8 1 0.000198646 0.000726902 0.000051375 9 6 -0.000797247 0.000859602 0.000141051 10 1 -0.000103211 0.000222799 -0.000013923 11 1 -0.000172101 -0.000414247 -0.000286671 12 6 0.000721642 0.000225253 -0.000326205 13 1 0.000008372 0.000098345 0.000104682 14 6 0.000758009 -0.002763943 0.001472545 15 1 -0.000161177 -0.000099918 0.000038523 16 1 -0.000286209 0.000099662 -0.000367090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002763943 RMS 0.000730262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001781896 RMS 0.000279657 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 --- -0.07063 0.00589 0.00994 0.01130 0.01323 Eigenvalues --- 0.01425 0.01629 0.01702 0.01801 0.02081 Eigenvalues --- 0.02485 0.02605 0.02835 0.03151 0.03346 Eigenvalues --- 0.04529 0.05185 0.05468 0.05784 0.05974 Eigenvalues --- 0.06272 0.06637 0.07374 0.07641 0.08368 Eigenvalues --- 0.08769 0.09316 0.10163 0.29518 0.32842 Eigenvalues --- 0.37191 0.38608 0.39066 0.39244 0.39659 Eigenvalues --- 0.39812 0.39853 0.40001 0.40152 0.40409 Eigenvalues --- 0.40945 0.48366 Eigenvectors required to have negative eigenvalues: R4 R10 D20 D63 D23 1 -0.53105 0.36485 0.22827 0.18159 0.16794 R3 D66 D26 R17 R15 1 0.16558 0.16452 0.16293 0.15174 -0.14853 RFO step: Lambda0=4.821578427D-05 Lambda=-1.67672409D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01168033 RMS(Int)= 0.00013316 Iteration 2 RMS(Cart)= 0.00010417 RMS(Int)= 0.00005759 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 -0.00003 0.00000 -0.00013 -0.00013 2.03046 R2 2.03317 0.00004 0.00000 0.00034 0.00034 2.03350 R3 2.63032 -0.00025 0.00000 -0.00763 -0.00759 2.62273 R4 3.82538 -0.00178 0.00000 0.00100 0.00103 3.82641 R5 2.03312 -0.00006 0.00000 0.00001 0.00001 2.03313 R6 2.62307 -0.00113 0.00000 -0.00199 -0.00190 2.62116 R7 5.45359 -0.00061 0.00000 -0.00492 -0.00496 5.44863 R8 2.02941 -0.00002 0.00000 0.00034 0.00034 2.02975 R9 2.03402 -0.00019 0.00000 -0.00205 -0.00203 2.03199 R10 3.84601 0.00054 0.00000 -0.02051 -0.02065 3.82536 R11 4.67606 -0.00014 0.00000 -0.01046 -0.01047 4.66558 R12 4.97787 0.00006 0.00000 0.00909 0.00911 4.98699 R13 2.02944 0.00000 0.00000 0.00015 0.00015 2.02959 R14 2.03240 0.00020 0.00000 0.00146 0.00148 2.03388 R15 2.61859 0.00037 0.00000 0.00952 0.00954 2.62814 R16 2.03328 -0.00009 0.00000 -0.00039 -0.00039 2.03289 R17 2.62863 0.00024 0.00000 -0.00034 -0.00032 2.62831 R18 2.03047 0.00000 0.00000 -0.00037 -0.00037 2.03009 R19 2.03313 0.00002 0.00000 0.00014 0.00014 2.03327 A1 1.98264 0.00016 0.00000 0.00196 0.00194 1.98458 A2 2.06929 0.00018 0.00000 0.00813 0.00812 2.07741 A3 1.67857 0.00011 0.00000 0.00411 0.00415 1.68272 A4 2.07946 -0.00034 0.00000 -0.00202 -0.00211 2.07735 A5 1.75983 -0.00019 0.00000 -0.00356 -0.00358 1.75625 A6 1.78907 0.00010 0.00000 -0.01368 -0.01371 1.77535 A7 2.06657 -0.00006 0.00000 -0.00655 -0.00653 2.06004 A8 2.10248 0.00010 0.00000 0.00916 0.00903 2.11151 A9 1.18173 -0.00018 0.00000 0.00433 0.00430 1.18603 A10 2.06076 -0.00001 0.00000 -0.00020 -0.00012 2.06064 A11 2.14291 -0.00004 0.00000 -0.00302 -0.00305 2.13986 A12 1.17451 0.00031 0.00000 0.00811 0.00805 1.18257 A13 2.07869 -0.00021 0.00000 -0.00428 -0.00430 2.07439 A14 2.07990 0.00029 0.00000 -0.00153 -0.00146 2.07843 A15 1.76758 0.00001 0.00000 0.00224 0.00215 1.76973 A16 1.98769 -0.00001 0.00000 -0.00064 -0.00074 1.98695 A17 1.67470 0.00017 0.00000 0.00401 0.00398 1.67869 A18 1.20985 0.00034 0.00000 -0.01071 -0.01077 1.19908 A19 1.67901 0.00001 0.00000 -0.00214 -0.00215 1.67686 A20 1.75364 0.00008 0.00000 0.00250 0.00251 1.75615 A21 1.76717 -0.00028 0.00000 0.01432 0.01431 1.78147 A22 1.44762 0.00004 0.00000 -0.01033 -0.01026 1.43736 A23 2.20862 -0.00029 0.00000 0.01439 0.01422 2.22284 A24 1.98853 0.00002 0.00000 -0.00215 -0.00217 1.98636 A25 2.07752 -0.00001 0.00000 -0.00406 -0.00406 2.07347 A26 2.08136 0.00009 0.00000 -0.00212 -0.00223 2.07914 A27 1.17614 0.00009 0.00000 -0.00433 -0.00440 1.17174 A28 2.13496 0.00001 0.00000 0.00340 0.00335 2.13830 A29 1.18678 -0.00039 0.00000 -0.01009 -0.01011 1.17667 A30 2.06347 0.00005 0.00000 0.00252 0.00259 2.06606 A31 2.10282 -0.00030 0.00000 -0.00718 -0.00736 2.09546 A32 2.06401 0.00019 0.00000 0.00082 0.00085 2.06486 A33 1.78294 0.00018 0.00000 0.00285 0.00276 1.78571 A34 1.68146 0.00008 0.00000 0.00275 0.00275 1.68421 A35 1.75653 -0.00012 0.00000 -0.00720 -0.00716 1.74937 A36 2.07180 0.00007 0.00000 0.00398 0.00397 2.07576 A37 2.08037 -0.00035 0.00000 -0.00624 -0.00623 2.07415 A38 1.98312 0.00022 0.00000 0.00334 0.00335 1.98646 D1 2.85217 0.00010 0.00000 0.00771 0.00776 2.85993 D2 -0.64110 0.00016 0.00000 0.01527 0.01530 -0.62580 D3 -1.40070 -0.00001 0.00000 0.00721 0.00719 -1.39351 D4 0.31055 0.00004 0.00000 -0.00733 -0.00730 0.30325 D5 3.10047 0.00010 0.00000 0.00023 0.00024 3.10071 D6 2.34087 -0.00007 0.00000 -0.00783 -0.00787 2.33300 D7 -1.61148 0.00036 0.00000 0.00716 0.00713 -1.60435 D8 1.17843 0.00042 0.00000 0.01472 0.01468 1.19311 D9 0.41884 0.00025 0.00000 0.00666 0.00656 0.42539 D10 1.18866 -0.00017 0.00000 -0.01564 -0.01563 1.17303 D11 -2.97890 -0.00002 0.00000 -0.00982 -0.00982 -2.98872 D12 -0.96235 0.00020 0.00000 -0.00716 -0.00716 -0.96951 D13 -3.07854 -0.00001 0.00000 -0.01327 -0.01328 -3.09182 D14 -0.96291 0.00013 0.00000 -0.00745 -0.00747 -0.97038 D15 1.05364 0.00035 0.00000 -0.00479 -0.00481 1.04883 D16 -0.92499 -0.00042 0.00000 -0.02200 -0.02195 -0.94694 D17 1.19064 -0.00028 0.00000 -0.01618 -0.01615 1.17449 D18 -3.07599 -0.00006 0.00000 -0.01352 -0.01349 -3.08948 D19 0.59978 0.00013 0.00000 0.00673 0.00669 0.60647 D20 -3.11273 0.00026 0.00000 -0.00573 -0.00573 -3.11846 D21 -1.20516 0.00000 0.00000 0.00201 0.00207 -1.20308 D22 -2.89235 0.00018 0.00000 0.01301 0.01298 -2.87937 D23 -0.32168 0.00031 0.00000 0.00055 0.00056 -0.32112 D24 1.58590 0.00005 0.00000 0.00828 0.00836 1.59426 D25 1.36222 0.00011 0.00000 0.01329 0.01332 1.37554 D26 -2.35029 0.00023 0.00000 0.00083 0.00091 -2.34938 D27 -0.44271 -0.00003 0.00000 0.00857 0.00870 -0.43401 D28 -3.10847 0.00002 0.00000 -0.02283 -0.02280 -3.13127 D29 1.25405 -0.00008 0.00000 -0.02288 -0.02290 1.23115 D30 -0.67283 -0.00011 0.00000 -0.01790 -0.01792 -0.69076 D31 -1.18275 -0.00014 0.00000 -0.02782 -0.02777 -1.21052 D32 -3.10342 -0.00025 0.00000 -0.02786 -0.02787 -3.13128 D33 1.25289 -0.00027 0.00000 -0.02289 -0.02289 1.23000 D34 0.73209 0.00002 0.00000 -0.02308 -0.02298 0.70911 D35 -1.18857 -0.00009 0.00000 -0.02313 -0.02308 -1.21165 D36 -3.11545 -0.00012 0.00000 -0.01815 -0.01811 -3.13356 D37 2.28044 -0.00011 0.00000 0.01191 0.01183 2.29228 D38 -1.40382 -0.00007 0.00000 -0.00106 -0.00109 -1.40491 D39 -1.12114 -0.00011 0.00000 -0.02390 -0.02393 -1.14507 D40 3.14112 -0.00016 0.00000 -0.02164 -0.02165 3.11947 D41 0.99575 -0.00019 0.00000 -0.02525 -0.02526 0.97049 D42 3.04512 0.00006 0.00000 -0.02114 -0.02113 3.02398 D43 1.02419 0.00001 0.00000 -0.01889 -0.01886 1.00534 D44 -1.12118 -0.00002 0.00000 -0.02249 -0.02247 -1.14365 D45 2.16784 0.00007 0.00000 -0.01791 -0.01779 2.15005 D46 -0.44316 0.00023 0.00000 0.00706 0.00716 -0.43600 D47 1.57637 0.00026 0.00000 0.00875 0.00875 1.58513 D48 -1.21574 0.00040 0.00000 0.02078 0.02080 -1.19494 D49 -0.44328 0.00022 0.00000 0.01985 0.02005 -0.42323 D50 1.57625 0.00026 0.00000 0.02154 0.02164 1.59789 D51 -1.21586 0.00040 0.00000 0.03358 0.03368 -1.18217 D52 1.36627 0.00006 0.00000 0.01200 0.01205 1.37832 D53 -2.89738 0.00010 0.00000 0.01369 0.01364 -2.88375 D54 0.59369 0.00024 0.00000 0.02573 0.02569 0.61938 D55 -2.34381 0.00028 0.00000 -0.00458 -0.00447 -2.34828 D56 -0.32428 0.00031 0.00000 -0.00288 -0.00288 -0.32716 D57 -3.11639 0.00045 0.00000 0.00915 0.00917 -3.10722 D58 0.41761 0.00021 0.00000 0.00963 0.00956 0.42718 D59 -1.40250 -0.00002 0.00000 0.00313 0.00309 -1.39941 D60 2.33188 0.00003 0.00000 0.00006 0.00001 2.33189 D61 1.18596 0.00022 0.00000 -0.00179 -0.00179 1.18416 D62 -0.63416 0.00000 0.00000 -0.00829 -0.00826 -0.64242 D63 3.10022 0.00005 0.00000 -0.01136 -0.01134 3.08888 D64 -1.60605 0.00039 0.00000 0.00992 0.00991 -1.59614 D65 2.85702 0.00016 0.00000 0.00342 0.00343 2.86046 D66 0.30822 0.00022 0.00000 0.00035 0.00036 0.30857 Item Value Threshold Converged? Maximum Force 0.001782 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.043870 0.001800 NO RMS Displacement 0.011673 0.001200 NO Predicted change in Energy=-6.101138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.527809 -2.514973 -0.024724 2 1 0 1.537235 -2.615219 -1.094467 3 1 0 2.503851 -2.576317 0.424202 4 6 0 0.429575 -2.979376 0.685521 5 1 0 0.535885 -3.118311 1.747087 6 6 0 -0.852373 -2.876076 0.166027 7 1 0 -0.992375 -2.982377 -0.893588 8 1 0 -1.683456 -3.226298 0.751587 9 6 0 -1.147902 -0.874344 0.225216 10 1 0 -1.131278 -0.788556 1.295668 11 1 0 -2.133951 -0.806740 -0.200837 12 6 0 -0.062177 -0.398432 -0.502034 13 1 0 -0.177457 -0.262546 -1.562933 14 6 0 1.225009 -0.513233 0.012174 15 1 0 1.375950 -0.386890 1.068266 16 1 0 2.054937 -0.183304 -0.587869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074471 0.000000 3 H 1.076083 1.800615 0.000000 4 C 1.387889 2.127880 2.129170 0.000000 5 H 2.118312 3.054543 2.432422 1.075885 0.000000 6 C 2.414963 2.714243 3.379460 1.387060 2.117945 7 H 2.706422 2.563998 3.758332 2.124979 3.054050 8 H 3.379477 3.762204 4.250082 2.128435 2.434780 9 C 3.148581 3.461526 4.033808 2.670481 3.191648 10 H 3.434340 4.021244 4.143635 2.758302 2.900167 11 H 4.044448 4.188887 5.003127 3.475290 4.033087 12 C 2.689912 2.797005 3.490787 2.883292 3.579660 13 H 3.216745 2.948677 4.060992 3.578434 4.429501 14 C 2.024849 2.395931 2.462016 2.677307 3.204879 15 H 2.397170 3.109481 2.545696 2.786234 2.937204 16 H 2.455947 2.537492 2.636726 3.475822 4.046456 6 7 8 9 10 6 C 0.000000 7 H 1.074096 0.000000 8 H 1.075284 1.801024 0.000000 9 C 2.024294 2.391592 2.468921 0.000000 10 H 2.389898 3.102416 2.558029 1.074012 0.000000 11 H 2.461540 2.552743 2.639000 1.076283 1.801446 12 C 2.685039 2.774051 3.492411 1.390749 2.127652 13 H 3.205518 2.917121 4.050785 2.124509 3.059094 14 C 3.149954 3.440040 4.045568 2.409667 2.697266 15 H 3.460564 4.024225 4.185987 2.705212 2.549361 16 H 4.033835 4.149022 5.002953 3.375917 3.750467 11 12 13 14 15 11 H 0.000000 12 C 2.132998 0.000000 13 H 2.445264 1.075761 0.000000 14 C 3.378480 1.390840 2.123845 0.000000 15 H 3.755835 2.129362 3.058062 1.074279 0.000000 16 H 4.252675 2.129746 2.437337 1.075958 1.801458 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 -0.971903 -1.216314 -0.250612 2 1 0 -0.823331 -1.298899 -1.311552 3 1 0 -1.287014 -2.133913 0.214870 4 6 0 -1.409533 -0.009154 0.276151 5 1 0 -1.804063 -0.007641 1.277087 6 6 0 -0.989979 1.198556 -0.261759 7 1 0 -0.826160 1.265080 -1.321203 8 1 0 -1.331062 2.115827 0.183785 9 6 0 0.965223 1.212245 0.262422 10 1 0 0.798524 1.271229 1.321778 11 1 0 1.282647 2.140702 -0.179838 12 6 0 1.419782 0.014411 -0.278644 13 1 0 1.812635 0.022234 -1.280077 14 6 0 0.989580 -1.197274 0.251621 15 1 0 0.844108 -1.277709 1.312961 16 1 0 1.314688 -2.111724 -0.212891 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915248 4.0208320 2.4666285 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 231.6304003277 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000182 0.000193 0.005517 Ang= 0.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.619247248 A.U. after 12 cycles NFock= 12 Conv=0.91D-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 0.000118284 0.001366096 -0.001163471 2 1 -0.000366377 0.000233422 0.000106869 3 1 -0.000182664 0.000018032 0.000145177 4 6 0.000982662 -0.001745456 0.001863833 5 1 -0.000053144 0.000086674 0.000159283 6 6 0.000008359 0.000824495 -0.002060772 7 1 -0.000095533 -0.000387799 -0.000084749 8 1 -0.000446213 0.000617536 0.000500652 9 6 -0.000249132 0.000926307 -0.000696265 10 1 -0.000162845 0.000480393 0.000063759 11 1 0.000226025 -0.000163188 -0.000022185 12 6 0.000299667 -0.002744265 0.002131633 13 1 -0.000124927 0.000030951 0.000118357 14 6 -0.000008650 0.000496783 -0.001268224 15 1 -0.000123761 -0.000446966 -0.000033942 16 1 0.000178247 0.000406984 0.000240046 ------------------------------------------------------------------- Cartesian Forces: Max 0.002744265 RMS 0.000831681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001237554 RMS 0.000330869 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 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06945 -0.00688 0.00985 0.01175 0.01376 Eigenvalues --- 0.01485 0.01616 0.01761 0.01907 0.02252 Eigenvalues --- 0.02501 0.02712 0.02944 0.03329 0.03404 Eigenvalues --- 0.04554 0.05154 0.05475 0.05839 0.05977 Eigenvalues --- 0.06279 0.06675 0.07371 0.07646 0.08373 Eigenvalues --- 0.08954 0.09337 0.10312 0.29504 0.32864 Eigenvalues --- 0.37150 0.38597 0.39066 0.39246 0.39660 Eigenvalues --- 0.39815 0.39852 0.40001 0.40163 0.40409 Eigenvalues --- 0.40980 0.48332 Eigenvectors required to have negative eigenvalues: R4 R10 D20 D63 D23 1 -0.53465 0.35855 0.22589 0.17597 0.16904 D66 R3 D26 R17 R11 1 0.16597 0.16131 0.16127 0.15505 0.15049 RFO step: Lambda0=7.825893029D-06 Lambda=-7.07927373D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07141786 RMS(Int)= 0.00450544 Iteration 2 RMS(Cart)= 0.00445988 RMS(Int)= 0.00137032 Iteration 3 RMS(Cart)= 0.00000768 RMS(Int)= 0.00137030 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03046 -0.00013 0.00000 -0.00221 -0.00221 2.02824 R2 2.03350 -0.00011 0.00000 -0.00041 -0.00041 2.03309 R3 2.62273 0.00072 0.00000 0.01935 0.02018 2.64291 R4 3.82641 -0.00049 0.00000 -0.00289 -0.00348 3.82294 R5 2.03313 0.00014 0.00000 -0.00185 -0.00185 2.03128 R6 2.62116 0.00124 0.00000 0.05447 0.05572 2.67689 R7 5.44863 -0.00033 0.00000 -0.02064 -0.01917 5.42946 R8 2.02975 0.00013 0.00000 0.00159 0.00159 2.03134 R9 2.03199 0.00065 0.00000 0.01655 0.01703 2.04903 R10 3.82536 0.00005 0.00000 -0.09756 -0.10084 3.72452 R11 4.66558 -0.00019 0.00000 -0.09469 -0.09571 4.56987 R12 4.98699 -0.00012 0.00000 0.07500 0.07574 5.06273 R13 2.02959 0.00010 0.00000 0.00278 0.00278 2.03237 R14 2.03388 -0.00020 0.00000 -0.00287 -0.00202 2.03186 R15 2.62814 -0.00107 0.00000 -0.01885 -0.01918 2.60896 R16 2.03289 -0.00010 0.00000 0.00320 0.00320 2.03609 R17 2.62831 -0.00068 0.00000 -0.04078 -0.04077 2.58753 R18 2.03009 -0.00010 0.00000 -0.00032 -0.00032 2.02978 R19 2.03327 0.00013 0.00000 0.00177 0.00177 2.03504 A1 1.98458 0.00022 0.00000 0.01343 0.01303 1.99760 A2 2.07741 -0.00006 0.00000 0.00520 0.00490 2.08231 A3 1.68272 -0.00024 0.00000 -0.01381 -0.01380 1.66892 A4 2.07735 -0.00016 0.00000 -0.00590 -0.00532 2.07203 A5 1.75625 -0.00014 0.00000 -0.03033 -0.02999 1.72626 A6 1.77535 0.00037 0.00000 0.02036 0.01982 1.79517 A7 2.06004 0.00047 0.00000 0.01109 0.01160 2.07164 A8 2.11151 -0.00112 0.00000 -0.07709 -0.08044 2.03107 A9 1.18603 -0.00051 0.00000 -0.05785 -0.05910 1.12693 A10 2.06064 0.00051 0.00000 0.04552 0.04617 2.10680 A11 2.13986 0.00014 0.00000 0.01736 0.01702 2.15687 A12 1.18257 -0.00054 0.00000 -0.04231 -0.04369 1.13888 A13 2.07439 -0.00006 0.00000 -0.02379 -0.02640 2.04799 A14 2.07843 -0.00004 0.00000 -0.01615 -0.01612 2.06231 A15 1.76973 0.00027 0.00000 0.09313 0.09286 1.86258 A16 1.98695 0.00013 0.00000 -0.01399 -0.01619 1.97076 A17 1.67869 0.00005 0.00000 0.00989 0.00909 1.68778 A18 1.19908 0.00010 0.00000 -0.04039 -0.04219 1.15689 A19 1.67686 0.00040 0.00000 0.04022 0.03976 1.71663 A20 1.75615 0.00012 0.00000 0.04689 0.04698 1.80312 A21 1.78147 -0.00046 0.00000 -0.01316 -0.01400 1.76747 A22 1.43736 0.00022 0.00000 -0.01420 -0.01347 1.42389 A23 2.22284 -0.00025 0.00000 -0.00016 -0.00371 2.21914 A24 1.98636 -0.00007 0.00000 -0.00282 -0.00421 1.98216 A25 2.07347 0.00000 0.00000 0.00282 0.00231 2.07578 A26 2.07914 0.00004 0.00000 -0.03913 -0.03919 2.03995 A27 1.17174 0.00069 0.00000 0.05886 0.05666 1.22840 A28 2.13830 -0.00020 0.00000 -0.00810 -0.00870 2.12960 A29 1.17667 0.00044 0.00000 0.02773 0.02726 1.20393 A30 2.06606 -0.00056 0.00000 -0.02463 -0.02295 2.04311 A31 2.09546 0.00118 0.00000 0.08543 0.08218 2.17764 A32 2.06486 -0.00049 0.00000 -0.04553 -0.04518 2.01967 A33 1.78571 -0.00033 0.00000 -0.07064 -0.07139 1.71431 A34 1.68421 0.00004 0.00000 0.00822 0.00873 1.69293 A35 1.74937 0.00019 0.00000 0.00529 0.00609 1.75547 A36 2.07576 0.00001 0.00000 0.02634 0.02539 2.10115 A37 2.07415 0.00013 0.00000 0.00667 0.00617 2.08031 A38 1.98646 -0.00008 0.00000 0.00096 0.00035 1.98681 D1 2.85993 0.00024 0.00000 0.05281 0.05250 2.91242 D2 -0.62580 -0.00010 0.00000 -0.00446 -0.00291 -0.62871 D3 -1.39351 0.00011 0.00000 0.04788 0.04681 -1.34670 D4 0.30325 0.00018 0.00000 0.02496 0.02452 0.32777 D5 3.10071 -0.00016 0.00000 -0.03232 -0.03088 3.06982 D6 2.33300 0.00005 0.00000 0.02003 0.01884 2.35183 D7 -1.60435 0.00017 0.00000 0.05085 0.05019 -1.55416 D8 1.19311 -0.00017 0.00000 -0.00643 -0.00521 1.18790 D9 0.42539 0.00004 0.00000 0.04592 0.04451 0.46990 D10 1.17303 -0.00005 0.00000 -0.09670 -0.09628 1.07675 D11 -2.98872 -0.00011 0.00000 -0.08506 -0.08517 -3.07389 D12 -0.96951 -0.00014 0.00000 -0.08083 -0.08118 -1.05069 D13 -3.09182 0.00008 0.00000 -0.09287 -0.09215 3.09922 D14 -0.97038 0.00002 0.00000 -0.08122 -0.08104 -1.05142 D15 1.04883 -0.00001 0.00000 -0.07700 -0.07705 0.97178 D16 -0.94694 -0.00001 0.00000 -0.10314 -0.10214 -1.04908 D17 1.17449 -0.00007 0.00000 -0.09150 -0.09103 1.08346 D18 -3.08948 -0.00010 0.00000 -0.08727 -0.08704 3.10666 D19 0.60647 0.00042 0.00000 0.15055 0.14854 0.75501 D20 -3.11846 0.00051 0.00000 0.04655 0.04623 -3.07222 D21 -1.20308 0.00021 0.00000 0.08950 0.09046 -1.11262 D22 -2.87937 0.00007 0.00000 0.08666 0.08468 -2.79469 D23 -0.32112 0.00016 0.00000 -0.01734 -0.01763 -0.33874 D24 1.59426 -0.00013 0.00000 0.02561 0.02660 1.62086 D25 1.37554 0.00022 0.00000 0.09213 0.09260 1.46814 D26 -2.34938 0.00032 0.00000 -0.01186 -0.00971 -2.35909 D27 -0.43401 0.00002 0.00000 0.03109 0.03451 -0.39949 D28 -3.13127 -0.00054 0.00000 -0.11854 -0.11671 3.03521 D29 1.23115 -0.00028 0.00000 -0.12149 -0.12085 1.11031 D30 -0.69076 0.00004 0.00000 -0.08296 -0.08284 -0.77360 D31 -1.21052 -0.00027 0.00000 -0.13947 -0.13829 -1.34880 D32 -3.13128 -0.00001 0.00000 -0.14242 -0.14242 3.00948 D33 1.23000 0.00030 0.00000 -0.10389 -0.10442 1.12557 D34 0.70911 0.00003 0.00000 -0.11068 -0.10921 0.59990 D35 -1.21165 0.00029 0.00000 -0.11363 -0.11335 -1.32500 D36 -3.13356 0.00060 0.00000 -0.07509 -0.07534 3.07428 D37 2.29228 0.00005 0.00000 0.13009 0.12646 2.41874 D38 -1.40491 0.00008 0.00000 0.02795 0.02520 -1.37971 D39 -1.14507 -0.00003 0.00000 -0.13469 -0.13442 -1.27949 D40 3.11947 -0.00009 0.00000 -0.15195 -0.15340 2.96607 D41 0.97049 -0.00002 0.00000 -0.12242 -0.12310 0.84739 D42 3.02398 -0.00005 0.00000 -0.13582 -0.13578 2.88820 D43 1.00534 -0.00011 0.00000 -0.15308 -0.15476 0.85058 D44 -1.14365 -0.00004 0.00000 -0.12355 -0.12446 -1.26811 D45 2.15005 -0.00013 0.00000 -0.11105 -0.10710 2.04295 D46 -0.43600 -0.00008 0.00000 0.04791 0.05080 -0.38520 D47 1.58513 0.00007 0.00000 0.06697 0.06717 1.65230 D48 -1.19494 -0.00026 0.00000 0.03006 0.02988 -1.16506 D49 -0.42323 -0.00002 0.00000 0.10715 0.11075 -0.31248 D50 1.59789 0.00013 0.00000 0.12621 0.12713 1.72502 D51 -1.18217 -0.00020 0.00000 0.08930 0.08983 -1.09234 D52 1.37832 0.00012 0.00000 0.08884 0.09050 1.46882 D53 -2.88375 0.00027 0.00000 0.10790 0.10688 -2.77687 D54 0.61938 -0.00005 0.00000 0.07099 0.06959 0.68896 D55 -2.34828 0.00006 0.00000 0.01606 0.01950 -2.32878 D56 -0.32716 0.00021 0.00000 0.03512 0.03588 -0.29128 D57 -3.10722 -0.00012 0.00000 -0.00179 -0.00141 -3.10863 D58 0.42718 0.00004 0.00000 0.03170 0.02928 0.45645 D59 -1.39941 0.00020 0.00000 0.05647 0.05561 -1.34379 D60 2.33189 0.00010 0.00000 -0.00556 -0.00701 2.32489 D61 1.18416 0.00031 0.00000 0.06204 0.06119 1.24535 D62 -0.64242 0.00047 0.00000 0.08680 0.08753 -0.55490 D63 3.08888 0.00038 0.00000 0.02477 0.02491 3.11379 D64 -1.59614 0.00000 0.00000 0.02091 0.02026 -1.57589 D65 2.86046 0.00016 0.00000 0.04568 0.04659 2.90705 D66 0.30857 0.00006 0.00000 -0.01635 -0.01603 0.29255 Item Value Threshold Converged? Maximum Force 0.001238 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.312116 0.001800 NO RMS Displacement 0.071120 0.001200 NO Predicted change in Energy=-2.918703D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.502732 -2.506888 -0.077322 2 1 0 1.417800 -2.547930 -1.146470 3 1 0 2.511653 -2.564228 0.291831 4 6 0 0.468239 -3.019821 0.711803 5 1 0 0.646097 -3.171759 1.760948 6 6 0 -0.847705 -2.838049 0.220012 7 1 0 -1.012406 -3.016184 -0.827193 8 1 0 -1.675267 -3.165673 0.839290 9 6 0 -1.173433 -0.894701 0.176804 10 1 0 -1.279309 -0.730430 1.234381 11 1 0 -2.097762 -0.810627 -0.366001 12 6 0 -0.033390 -0.444121 -0.458287 13 1 0 -0.089940 -0.302468 -1.524892 14 6 0 1.229696 -0.507558 0.066563 15 1 0 1.381893 -0.430680 1.127055 16 1 0 2.060388 -0.151875 -0.519223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073301 0.000000 3 H 1.075864 1.807067 0.000000 4 C 1.398569 2.139515 2.135295 0.000000 5 H 2.134272 3.072095 2.451061 1.074906 0.000000 6 C 2.392202 2.661570 3.371264 1.416548 2.171932 7 H 2.673501 2.495416 3.724980 2.135610 3.077874 8 H 3.372515 3.727185 4.265179 2.152241 2.497643 9 C 3.134579 3.346447 4.047273 2.738146 3.317408 10 H 3.551918 4.030652 4.315393 2.927170 3.153498 11 H 3.990513 3.998316 4.975396 3.553387 4.198526 12 C 2.599964 2.646802 3.396289 2.873147 3.581441 13 H 3.080832 2.731041 3.896707 3.563478 4.423949 14 C 2.023010 2.381166 2.433937 2.703260 3.210840 15 H 2.403282 3.106920 2.554601 2.776841 2.908046 16 H 2.460150 2.558796 2.584743 3.503637 4.039690 6 7 8 9 10 6 C 0.000000 7 H 1.074940 0.000000 8 H 1.084298 1.799693 0.000000 9 C 1.970930 2.352579 2.418271 0.000000 10 H 2.378504 3.089659 2.498657 1.075483 0.000000 11 H 2.452854 2.501035 2.679080 1.075216 1.799311 12 C 2.618031 2.776701 3.433120 1.380602 2.121182 13 H 3.169868 2.949912 4.037395 2.102491 3.035018 14 C 3.125753 3.481239 4.012667 2.436609 2.776433 15 H 3.404300 4.029464 4.112082 2.765499 2.680180 16 H 4.027282 4.212027 4.988351 3.390257 3.816206 11 12 13 14 15 11 H 0.000000 12 C 2.098684 0.000000 13 H 2.373310 1.077455 0.000000 14 C 3.369116 1.369263 2.077554 0.000000 15 H 3.805466 2.125210 3.035713 1.074112 0.000000 16 H 4.212795 2.114953 2.378646 1.076896 1.802309 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 -1.049898 -1.099661 -0.310677 2 1 0 -0.828214 -1.118094 -1.360673 3 1 0 -1.439481 -2.023896 0.078551 4 6 0 -1.449988 0.101509 0.283556 5 1 0 -1.872268 0.072997 1.271630 6 6 0 -0.838785 1.281003 -0.208209 7 1 0 -0.731123 1.373915 -1.273701 8 1 0 -1.078264 2.221391 0.275548 9 6 0 1.082940 1.138643 0.205640 10 1 0 1.027764 1.311677 1.265677 11 1 0 1.515312 1.956960 -0.341627 12 6 0 1.363392 -0.134196 -0.249650 13 1 0 1.749463 -0.222389 -1.251688 14 6 0 0.869510 -1.286749 0.300424 15 1 0 0.666643 -1.342603 1.353724 16 1 0 1.127144 -2.233253 -0.143941 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930684 4.0760788 2.4857388 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 232.1869879816 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998862 -0.000508 0.001990 0.047654 Ang= -5.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724677. 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) = -231.615791083 A.U. after 14 cycles NFock= 14 Conv=0.24D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000959434 -0.016535906 0.013738206 2 1 0.000505522 -0.000872390 0.000547276 3 1 0.001144807 -0.000912742 -0.001592387 4 6 -0.000739104 0.018624046 -0.019801057 5 1 -0.002463707 0.000189586 -0.000489138 6 6 -0.003245811 -0.004804409 0.010038244 7 1 0.000068977 -0.000238802 -0.000049817 8 1 0.003814415 0.000069861 -0.003522465 9 6 -0.003229273 -0.011711466 0.013005900 10 1 0.000516212 -0.001065879 0.000331308 11 1 -0.001770865 -0.002378375 0.000963476 12 6 0.006094316 0.018356357 -0.020175986 13 1 -0.001522087 -0.000615107 -0.000595803 14 6 0.003484622 0.003520782 0.007634096 15 1 -0.000727667 -0.000545210 0.000096607 16 1 -0.000970923 -0.001080346 -0.000128461 ------------------------------------------------------------------- Cartesian Forces: Max 0.020175986 RMS 0.007323336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015414988 RMS 0.003102730 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 --- -0.07003 -0.00247 0.00982 0.01174 0.01381 Eigenvalues --- 0.01486 0.01622 0.01756 0.01897 0.02365 Eigenvalues --- 0.02498 0.02705 0.03064 0.03382 0.03715 Eigenvalues --- 0.04590 0.04972 0.05485 0.06001 0.06038 Eigenvalues --- 0.06341 0.06818 0.07326 0.07615 0.08302 Eigenvalues --- 0.09095 0.09886 0.11110 0.29387 0.33008 Eigenvalues --- 0.36767 0.38618 0.39063 0.39220 0.39660 Eigenvalues --- 0.39824 0.39853 0.39982 0.40225 0.40408 Eigenvalues --- 0.41042 0.48100 Eigenvectors required to have negative eigenvalues: R4 R10 D20 D23 R11 1 -0.52509 0.37855 0.21320 0.16816 0.16779 D63 D66 R6 D26 R3 1 0.16715 0.16606 -0.15844 0.15723 0.15683 RFO step: Lambda0=1.035730025D-03 Lambda=-8.78964748D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.788 Iteration 1 RMS(Cart)= 0.06598029 RMS(Int)= 0.00454303 Iteration 2 RMS(Cart)= 0.00414313 RMS(Int)= 0.00124192 Iteration 3 RMS(Cart)= 0.00000907 RMS(Int)= 0.00124190 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00124190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02824 -0.00055 0.00000 -0.00045 -0.00045 2.02779 R2 2.03309 0.00058 0.00000 -0.00004 -0.00004 2.03305 R3 2.64291 -0.01119 0.00000 -0.03752 -0.03728 2.60563 R4 3.82294 0.00740 0.00000 -0.03164 -0.03330 3.78964 R5 2.03128 -0.00091 0.00000 0.00328 0.00328 2.03455 R6 2.67689 -0.00720 0.00000 -0.05372 -0.05314 2.62374 R7 5.42946 -0.00003 0.00000 -0.06691 -0.06234 5.36712 R8 2.03134 0.00008 0.00000 0.00290 0.00290 2.03424 R9 2.04903 -0.00462 0.00000 -0.01632 -0.01365 2.03538 R10 3.72452 -0.00169 0.00000 -0.00927 -0.00999 3.71452 R11 4.56987 -0.00026 0.00000 0.00140 -0.00184 4.56803 R12 5.06273 -0.00162 0.00000 0.04632 0.04583 5.10856 R13 2.03237 0.00011 0.00000 0.00080 0.00080 2.03317 R14 2.03186 0.00217 0.00000 0.01473 0.01578 2.04764 R15 2.60896 0.01541 0.00000 0.05311 0.05103 2.65999 R16 2.03609 0.00059 0.00000 -0.00192 -0.00192 2.03417 R17 2.58753 0.00660 0.00000 0.05453 0.05362 2.64115 R18 2.02978 -0.00005 0.00000 -0.00171 -0.00171 2.02807 R19 2.03504 -0.00104 0.00000 -0.00127 -0.00127 2.03377 A1 1.99760 -0.00095 0.00000 -0.00061 -0.00187 1.99573 A2 2.08231 -0.00028 0.00000 -0.00928 -0.00925 2.07306 A3 1.66892 0.00161 0.00000 0.04437 0.04310 1.71201 A4 2.07203 0.00120 0.00000 0.00440 0.00542 2.07745 A5 1.72626 0.00135 0.00000 0.04360 0.04227 1.76853 A6 1.79517 -0.00282 0.00000 -0.07316 -0.07104 1.72414 A7 2.07164 -0.00400 0.00000 -0.04812 -0.04788 2.02376 A8 2.03107 0.01124 0.00000 0.11195 0.11143 2.14250 A9 1.12693 0.00523 0.00000 0.04755 0.04603 1.17296 A10 2.10680 -0.00582 0.00000 -0.04994 -0.04966 2.05714 A11 2.15687 -0.00201 0.00000 -0.04137 -0.04063 2.11624 A12 1.13888 0.00552 0.00000 0.07348 0.07353 1.21241 A13 2.04799 0.00093 0.00000 0.03910 0.03948 2.08748 A14 2.06231 -0.00092 0.00000 -0.04953 -0.04866 2.01366 A15 1.86258 -0.00303 0.00000 -0.04410 -0.04462 1.81797 A16 1.97076 -0.00048 0.00000 0.01103 0.01011 1.98087 A17 1.68778 0.00155 0.00000 0.03848 0.03870 1.72648 A18 1.15689 -0.00086 0.00000 -0.05422 -0.05508 1.10180 A19 1.71663 -0.00126 0.00000 0.00420 0.00250 1.71913 A20 1.80312 -0.00193 0.00000 -0.04380 -0.04385 1.75927 A21 1.76747 0.00267 0.00000 0.05477 0.05587 1.82335 A22 1.42389 -0.00061 0.00000 -0.04996 -0.04781 1.37608 A23 2.21914 0.00130 0.00000 0.03835 0.03391 2.25305 A24 1.98216 -0.00001 0.00000 -0.00651 -0.00659 1.97556 A25 2.07578 -0.00067 0.00000 -0.00631 -0.00697 2.06881 A26 2.03995 0.00089 0.00000 0.00158 0.00226 2.04220 A27 1.22840 -0.00565 0.00000 -0.03006 -0.03158 1.19682 A28 2.12960 0.00154 0.00000 0.01492 0.01451 2.14411 A29 1.20393 -0.00292 0.00000 -0.05528 -0.05523 1.14870 A30 2.04311 0.00413 0.00000 0.02781 0.02854 2.07165 A31 2.17764 -0.00968 0.00000 -0.07110 -0.07300 2.10464 A32 2.01967 0.00472 0.00000 0.02838 0.02825 2.04792 A33 1.71431 0.00127 0.00000 0.02849 0.02829 1.74260 A34 1.69293 -0.00196 0.00000 -0.01237 -0.01167 1.68126 A35 1.75547 0.00054 0.00000 0.02173 0.02131 1.77677 A36 2.10115 -0.00045 0.00000 -0.02510 -0.02565 2.07550 A37 2.08031 -0.00017 0.00000 0.00100 0.00074 2.08105 A38 1.98681 0.00066 0.00000 0.00447 0.00430 1.99111 D1 2.91242 -0.00102 0.00000 0.03193 0.03123 2.94365 D2 -0.62871 0.00134 0.00000 0.05673 0.05782 -0.57089 D3 -1.34670 -0.00035 0.00000 0.01410 0.01287 -1.33383 D4 0.32777 -0.00066 0.00000 0.04274 0.04273 0.37050 D5 3.06982 0.00170 0.00000 0.06754 0.06932 3.13914 D6 2.35183 0.00001 0.00000 0.02491 0.02436 2.37620 D7 -1.55416 -0.00097 0.00000 0.03547 0.03539 -1.51876 D8 1.18790 0.00139 0.00000 0.06027 0.06198 1.24988 D9 0.46990 -0.00030 0.00000 0.01764 0.01703 0.48694 D10 1.07675 0.00034 0.00000 -0.06282 -0.06281 1.01394 D11 -3.07389 -0.00032 0.00000 -0.08521 -0.08585 3.12345 D12 -1.05069 -0.00003 0.00000 -0.07893 -0.07976 -1.13045 D13 3.09922 -0.00003 0.00000 -0.04552 -0.04417 3.05504 D14 -1.05142 -0.00069 0.00000 -0.06791 -0.06721 -1.11863 D15 0.97178 -0.00041 0.00000 -0.06162 -0.06112 0.91065 D16 -1.04908 0.00083 0.00000 -0.04881 -0.04762 -1.09670 D17 1.08346 0.00017 0.00000 -0.07120 -0.07065 1.01281 D18 3.10666 0.00045 0.00000 -0.06492 -0.06457 3.04209 D19 0.75501 -0.00243 0.00000 0.04299 0.04078 0.79579 D20 -3.07222 -0.00331 0.00000 0.04838 0.04544 -3.02678 D21 -1.11262 -0.00285 0.00000 0.00544 0.00418 -1.10844 D22 -2.79469 0.00054 0.00000 0.06983 0.06925 -2.72544 D23 -0.33874 -0.00034 0.00000 0.07522 0.07391 -0.26484 D24 1.62086 0.00012 0.00000 0.03227 0.03265 1.65351 D25 1.46814 -0.00080 0.00000 0.07547 0.07583 1.54397 D26 -2.35909 -0.00168 0.00000 0.08086 0.08049 -2.27860 D27 -0.39949 -0.00122 0.00000 0.03791 0.03923 -0.36026 D28 3.03521 0.00489 0.00000 -0.02605 -0.02473 3.01048 D29 1.11031 0.00323 0.00000 -0.04081 -0.03955 1.07076 D30 -0.77360 -0.00055 0.00000 -0.04231 -0.04086 -0.81446 D31 -1.34880 0.00334 0.00000 -0.04826 -0.04814 -1.39695 D32 3.00948 0.00168 0.00000 -0.06302 -0.06297 2.94651 D33 1.12557 -0.00210 0.00000 -0.06451 -0.06427 1.06130 D34 0.59990 -0.00038 0.00000 -0.06066 -0.06152 0.53838 D35 -1.32500 -0.00204 0.00000 -0.07542 -0.07634 -1.40134 D36 3.07428 -0.00581 0.00000 -0.07692 -0.07765 2.99663 D37 2.41874 -0.00156 0.00000 -0.02719 -0.02954 2.38920 D38 -1.37971 -0.00187 0.00000 -0.01012 -0.01227 -1.39198 D39 -1.27949 0.00038 0.00000 -0.09891 -0.10001 -1.37950 D40 2.96607 0.00137 0.00000 -0.08097 -0.08196 2.88412 D41 0.84739 0.00006 0.00000 -0.08799 -0.08878 0.75861 D42 2.88820 -0.00032 0.00000 -0.14377 -0.14406 2.74414 D43 0.85058 0.00067 0.00000 -0.12583 -0.12601 0.72457 D44 -1.26811 -0.00064 0.00000 -0.13285 -0.13283 -1.40094 D45 2.04295 -0.00061 0.00000 -0.15141 -0.15172 1.89123 D46 -0.38520 -0.00012 0.00000 0.02493 0.02733 -0.35787 D47 1.65230 -0.00119 0.00000 0.02608 0.02679 1.67909 D48 -1.16506 0.00081 0.00000 0.07434 0.07423 -1.09083 D49 -0.31248 0.00035 0.00000 0.11253 0.11544 -0.19704 D50 1.72502 -0.00071 0.00000 0.11368 0.11490 1.83992 D51 -1.09234 0.00128 0.00000 0.16194 0.16234 -0.93000 D52 1.46882 -0.00018 0.00000 0.06235 0.06356 1.53238 D53 -2.77687 -0.00125 0.00000 0.06350 0.06302 -2.71385 D54 0.68896 0.00074 0.00000 0.11176 0.11045 0.79942 D55 -2.32878 0.00016 0.00000 0.04253 0.04389 -2.28488 D56 -0.29128 -0.00091 0.00000 0.04367 0.04335 -0.24793 D57 -3.10863 0.00108 0.00000 0.09194 0.09079 -3.01785 D58 0.45645 -0.00144 0.00000 0.03149 0.03050 0.48695 D59 -1.34379 0.00022 0.00000 0.03531 0.03436 -1.30943 D60 2.32489 -0.00005 0.00000 0.07558 0.07446 2.39935 D61 1.24535 -0.00329 0.00000 -0.00823 -0.00687 1.23848 D62 -0.55490 -0.00163 0.00000 -0.00441 -0.00301 -0.55791 D63 3.11379 -0.00190 0.00000 0.03586 0.03708 -3.13232 D64 -1.57589 -0.00127 0.00000 0.03924 0.03956 -1.53633 D65 2.90705 0.00039 0.00000 0.04306 0.04342 2.95047 D66 0.29255 0.00013 0.00000 0.08333 0.08352 0.37606 Item Value Threshold Converged? Maximum Force 0.015415 0.000450 NO RMS Force 0.003103 0.000300 NO Maximum Displacement 0.263878 0.001800 NO RMS Displacement 0.065711 0.001200 NO Predicted change in Energy=-5.100369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.516918 -2.504564 -0.121044 2 1 0 1.433095 -2.546495 -1.190003 3 1 0 2.520160 -2.619676 0.250031 4 6 0 0.463938 -2.956977 0.645611 5 1 0 0.662539 -3.072870 1.697409 6 6 0 -0.860348 -2.845407 0.243685 7 1 0 -1.134746 -3.110740 -0.762845 8 1 0 -1.591877 -3.135878 0.978928 9 6 0 -1.170786 -0.907031 0.143306 10 1 0 -1.308092 -0.713437 1.192707 11 1 0 -2.095695 -0.878478 -0.420471 12 6 0 -0.020585 -0.398910 -0.489306 13 1 0 -0.048170 -0.227161 -1.551596 14 6 0 1.236477 -0.532007 0.106911 15 1 0 1.306211 -0.525568 1.177830 16 1 0 2.100246 -0.127791 -0.391857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073060 0.000000 3 H 1.075845 1.805759 0.000000 4 C 1.378841 2.115949 2.120920 0.000000 5 H 2.087991 3.034465 2.398133 1.076640 0.000000 6 C 2.429114 2.721156 3.388042 1.388426 2.117602 7 H 2.794759 2.663577 3.824317 2.136161 3.047051 8 H 3.357544 3.768566 4.207922 2.090331 2.366976 9 C 3.137792 3.353468 4.070334 2.669627 3.235301 10 H 3.593711 4.068355 4.379257 2.910820 3.115291 11 H 3.973006 3.978293 4.978700 3.465315 4.112010 12 C 2.633118 2.686314 3.454533 2.840159 3.521142 13 H 3.111679 2.775645 3.945416 3.541449 4.377123 14 C 2.005391 2.403915 2.454931 2.601440 3.052061 15 H 2.376530 3.115586 2.592252 2.627627 2.678250 16 H 2.462248 2.632918 2.607267 3.429014 3.886583 6 7 8 9 10 6 C 0.000000 7 H 1.076475 0.000000 8 H 1.077075 1.800937 0.000000 9 C 1.965641 2.383011 2.417300 0.000000 10 H 2.376218 3.098596 2.448357 1.075906 0.000000 11 H 2.415780 2.454310 2.703332 1.083567 1.802748 12 C 2.688461 2.944521 3.480756 1.407603 2.141441 13 H 3.276870 3.180849 4.152977 2.143637 3.058605 14 C 3.125252 3.609576 3.942099 2.436571 2.772490 15 H 3.308815 4.050630 3.905405 2.711321 2.621086 16 H 4.068718 4.415970 4.955745 3.404888 3.804023 11 12 13 14 15 11 H 0.000000 12 C 2.130917 0.000000 13 H 2.428171 1.076438 0.000000 14 C 3.391392 1.397638 2.119880 0.000000 15 H 3.775192 2.134425 3.061562 1.073206 0.000000 16 H 4.262660 2.140309 2.443473 1.076224 1.803506 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 -1.126670 -1.038820 -0.334163 2 1 0 -0.916607 -1.071722 -1.385948 3 1 0 -1.627234 -1.912087 0.045681 4 6 0 -1.372500 0.182976 0.255739 5 1 0 -1.761341 0.151975 1.259231 6 6 0 -0.767420 1.357949 -0.169751 7 1 0 -0.716982 1.579300 -1.222014 8 1 0 -0.958304 2.223336 0.442424 9 6 0 1.145928 1.064692 0.172075 10 1 0 1.150162 1.259828 1.230128 11 1 0 1.581721 1.866935 -0.411541 12 6 0 1.384742 -0.250140 -0.270118 13 1 0 1.773472 -0.399027 -1.262812 14 6 0 0.740536 -1.332327 0.335903 15 1 0 0.501658 -1.275302 1.380631 16 1 0 0.945759 -2.329217 -0.013884 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5451598 4.1350417 2.4967525 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 232.3185610910 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999399 0.000220 -0.001971 0.034594 Ang= 3.97 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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=4724623. 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) = -231.615751064 A.U. after 14 cycles NFock= 14 Conv=0.42D-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 -0.000689381 -0.008114395 -0.003153423 2 1 0.001672290 0.000888716 -0.001023617 3 1 0.000095984 0.001712697 0.000103592 4 6 0.011599876 -0.005486066 0.009510397 5 1 -0.002123648 -0.000950777 0.000764965 6 6 -0.007893561 0.002662477 0.000157047 7 1 0.001366047 0.003453285 -0.000185136 8 1 -0.003133507 -0.001016351 -0.002989270 9 6 0.002021430 -0.000629089 -0.007086904 10 1 0.001732472 -0.002772045 0.000121732 11 1 0.003160564 0.001788219 0.003932801 12 6 0.007472682 -0.000375711 0.006293807 13 1 -0.001082220 -0.000604444 0.000629184 14 6 -0.014731361 0.009448516 -0.006461327 15 1 0.000534594 0.001743310 0.000184946 16 1 -0.000002261 -0.001748341 -0.000798793 ------------------------------------------------------------------- Cartesian Forces: Max 0.014731361 RMS 0.004552158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012910588 RMS 0.002014944 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 --- -0.06783 0.00054 0.00999 0.01171 0.01400 Eigenvalues --- 0.01484 0.01620 0.01755 0.01887 0.02343 Eigenvalues --- 0.02527 0.02807 0.03044 0.03372 0.03771 Eigenvalues --- 0.04583 0.04924 0.05521 0.05975 0.06100 Eigenvalues --- 0.06344 0.06932 0.07340 0.07724 0.08271 Eigenvalues --- 0.09192 0.09863 0.12245 0.29474 0.32779 Eigenvalues --- 0.36658 0.38593 0.39059 0.39173 0.39661 Eigenvalues --- 0.39820 0.39856 0.39984 0.40250 0.40409 Eigenvalues --- 0.41920 0.48135 Eigenvectors required to have negative eigenvalues: R4 R10 D20 R11 D63 1 0.52035 -0.38956 -0.20900 -0.16867 -0.16161 D23 R3 R15 D66 R6 1 -0.15958 -0.15825 0.15460 -0.15388 0.15233 RFO step: Lambda0=8.483400875D-04 Lambda=-5.23449354D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06543696 RMS(Int)= 0.00391844 Iteration 2 RMS(Cart)= 0.00307541 RMS(Int)= 0.00140191 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00140190 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00140190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02779 0.00085 0.00000 0.00152 0.00152 2.02931 R2 2.03305 -0.00006 0.00000 0.00035 0.00035 2.03341 R3 2.60563 0.00208 0.00000 0.01519 0.01615 2.62178 R4 3.78964 0.00563 0.00000 0.00439 0.00600 3.79564 R5 2.03455 0.00046 0.00000 -0.00103 -0.00103 2.03353 R6 2.62374 0.00797 0.00000 -0.00182 -0.00081 2.62294 R7 5.36712 0.00336 0.00000 0.05783 0.05665 5.42378 R8 2.03424 -0.00103 0.00000 -0.00265 -0.00265 2.03160 R9 2.03538 0.00054 0.00000 -0.00375 -0.00292 2.03246 R10 3.71452 -0.00107 0.00000 0.07952 0.07546 3.78998 R11 4.56803 0.00076 0.00000 0.05468 0.05365 4.62169 R12 5.10856 -0.00169 0.00000 -0.07816 -0.07605 5.03250 R13 2.03317 -0.00060 0.00000 -0.00211 -0.00211 2.03106 R14 2.04764 -0.00396 0.00000 -0.01175 -0.01117 2.03648 R15 2.65999 -0.00522 0.00000 -0.02516 -0.02505 2.63494 R16 2.03417 -0.00069 0.00000 -0.00068 -0.00068 2.03349 R17 2.64115 -0.01291 0.00000 -0.01041 -0.00986 2.63129 R18 2.02807 0.00023 0.00000 0.00118 0.00118 2.02925 R19 2.03377 -0.00029 0.00000 -0.00035 -0.00035 2.03342 A1 1.99573 -0.00061 0.00000 -0.00759 -0.00795 1.98778 A2 2.07306 0.00141 0.00000 0.00099 0.00124 2.07431 A3 1.71201 -0.00203 0.00000 -0.01996 -0.01989 1.69212 A4 2.07745 -0.00009 0.00000 -0.00084 -0.00060 2.07685 A5 1.76853 0.00107 0.00000 -0.00933 -0.00846 1.76007 A6 1.72414 -0.00036 0.00000 0.04119 0.03957 1.76371 A7 2.02376 0.00296 0.00000 0.02470 0.02520 2.04896 A8 2.14250 -0.00419 0.00000 -0.02452 -0.02675 2.11575 A9 1.17296 -0.00155 0.00000 -0.00086 -0.00142 1.17154 A10 2.05714 0.00081 0.00000 0.00295 0.00430 2.06144 A11 2.11624 0.00054 0.00000 0.01915 0.01868 2.13492 A12 1.21241 -0.00206 0.00000 -0.02011 -0.02152 1.19088 A13 2.08748 -0.00018 0.00000 -0.00728 -0.00769 2.07979 A14 2.01366 0.00167 0.00000 0.04245 0.04401 2.05766 A15 1.81797 -0.00039 0.00000 -0.01960 -0.02115 1.79681 A16 1.98087 -0.00087 0.00000 0.00128 -0.00047 1.98040 A17 1.72648 -0.00143 0.00000 -0.02773 -0.02953 1.69696 A18 1.10180 -0.00054 0.00000 0.06808 0.06564 1.16744 A19 1.71913 -0.00138 0.00000 -0.02469 -0.02619 1.69294 A20 1.75927 0.00040 0.00000 0.00153 0.00159 1.76087 A21 1.82335 0.00179 0.00000 -0.02794 -0.02843 1.79492 A22 1.37608 -0.00071 0.00000 0.03017 0.03301 1.40909 A23 2.25305 0.00209 0.00000 -0.00850 -0.01572 2.23733 A24 1.97556 0.00058 0.00000 0.00725 0.00687 1.98243 A25 2.06881 0.00019 0.00000 0.00637 0.00640 2.07521 A26 2.04220 -0.00131 0.00000 0.01962 0.01970 2.06190 A27 1.19682 0.00066 0.00000 -0.00615 -0.00826 1.18857 A28 2.14411 0.00008 0.00000 0.00087 0.00049 2.14460 A29 1.14870 0.00139 0.00000 0.01744 0.01717 1.16587 A30 2.07165 -0.00176 0.00000 -0.00674 -0.00524 2.06641 A31 2.10464 0.00255 0.00000 0.00341 0.00057 2.10521 A32 2.04792 -0.00052 0.00000 0.00833 0.00914 2.05706 A33 1.74260 0.00145 0.00000 0.02683 0.02496 1.76756 A34 1.68126 -0.00020 0.00000 0.00268 0.00274 1.68400 A35 1.77677 -0.00102 0.00000 -0.01326 -0.01190 1.76487 A36 2.07550 0.00022 0.00000 -0.00043 -0.00049 2.07501 A37 2.08105 -0.00045 0.00000 -0.00558 -0.00518 2.07587 A38 1.99111 0.00009 0.00000 -0.00328 -0.00352 1.98760 D1 2.94365 0.00026 0.00000 -0.04996 -0.04946 2.89419 D2 -0.57089 -0.00072 0.00000 -0.03925 -0.03963 -0.61052 D3 -1.33383 -0.00036 0.00000 -0.03433 -0.03437 -1.36820 D4 0.37050 -0.00091 0.00000 -0.03350 -0.03329 0.33720 D5 3.13914 -0.00188 0.00000 -0.02278 -0.02346 3.11568 D6 2.37620 -0.00152 0.00000 -0.01787 -0.01820 2.35800 D7 -1.51876 -0.00193 0.00000 -0.04823 -0.04840 -1.56717 D8 1.24988 -0.00291 0.00000 -0.03752 -0.03857 1.21131 D9 0.48694 -0.00255 0.00000 -0.03260 -0.03331 0.45362 D10 1.01394 0.00025 0.00000 0.08934 0.08924 1.10318 D11 3.12345 0.00076 0.00000 0.09586 0.09558 -3.06416 D12 -1.13045 0.00056 0.00000 0.09020 0.09000 -1.04045 D13 3.05504 -0.00071 0.00000 0.07298 0.07317 3.12821 D14 -1.11863 -0.00020 0.00000 0.07951 0.07951 -1.03913 D15 0.91065 -0.00040 0.00000 0.07384 0.07393 0.98458 D16 -1.09670 -0.00059 0.00000 0.08296 0.08331 -1.01339 D17 1.01281 -0.00008 0.00000 0.08949 0.08965 1.10246 D18 3.04209 -0.00028 0.00000 0.08382 0.08407 3.12617 D19 0.79579 -0.00113 0.00000 -0.09988 -0.09998 0.69581 D20 -3.02678 -0.00053 0.00000 -0.04495 -0.04322 -3.07001 D21 -1.10844 0.00100 0.00000 -0.04863 -0.04635 -1.15479 D22 -2.72544 -0.00173 0.00000 -0.08478 -0.08596 -2.81141 D23 -0.26484 -0.00112 0.00000 -0.02985 -0.02920 -0.29404 D24 1.65351 0.00040 0.00000 -0.03353 -0.03233 1.62118 D25 1.54397 -0.00137 0.00000 -0.09800 -0.09794 1.44604 D26 -2.27860 -0.00077 0.00000 -0.04306 -0.04117 -2.31978 D27 -0.36026 0.00076 0.00000 -0.04674 -0.04431 -0.40457 D28 3.01048 -0.00274 0.00000 0.08255 0.08280 3.09328 D29 1.07076 -0.00096 0.00000 0.09413 0.09365 1.16440 D30 -0.81446 -0.00106 0.00000 0.07491 0.07349 -0.74097 D31 -1.39695 -0.00012 0.00000 0.10688 0.10785 -1.28910 D32 2.94651 0.00165 0.00000 0.11846 0.11870 3.06521 D33 1.06130 0.00156 0.00000 0.09924 0.09854 1.15984 D34 0.53838 -0.00029 0.00000 0.09693 0.09849 0.63687 D35 -1.40134 0.00148 0.00000 0.10852 0.10934 -1.29201 D36 2.99663 0.00139 0.00000 0.08929 0.08918 3.08581 D37 2.38920 -0.00016 0.00000 -0.04503 -0.05001 2.33919 D38 -1.39198 0.00060 0.00000 0.00192 -0.00048 -1.39246 D39 -1.37950 -0.00001 0.00000 0.13534 0.13478 -1.24473 D40 2.88412 -0.00033 0.00000 0.13433 0.13448 3.01860 D41 0.75861 0.00026 0.00000 0.12281 0.12300 0.88160 D42 2.74414 0.00091 0.00000 0.16160 0.16117 2.90530 D43 0.72457 0.00059 0.00000 0.16060 0.16087 0.88544 D44 -1.40094 0.00118 0.00000 0.14907 0.14939 -1.25155 D45 1.89123 0.00168 0.00000 0.15188 0.15457 2.04580 D46 -0.35787 -0.00094 0.00000 -0.04692 -0.04496 -0.40283 D47 1.67909 -0.00030 0.00000 -0.04737 -0.04688 1.63221 D48 -1.09083 -0.00101 0.00000 -0.06423 -0.06254 -1.15337 D49 -0.19704 -0.00193 0.00000 -0.13665 -0.13550 -0.33254 D50 1.83992 -0.00128 0.00000 -0.13710 -0.13742 1.70250 D51 -0.93000 -0.00199 0.00000 -0.15396 -0.15308 -1.08309 D52 1.53238 -0.00137 0.00000 -0.09267 -0.09249 1.43989 D53 -2.71385 -0.00072 0.00000 -0.09313 -0.09440 -2.80825 D54 0.79942 -0.00143 0.00000 -0.10999 -0.11007 0.68935 D55 -2.28488 -0.00197 0.00000 -0.04002 -0.03742 -2.32230 D56 -0.24793 -0.00132 0.00000 -0.04048 -0.03933 -0.28726 D57 -3.01785 -0.00203 0.00000 -0.05734 -0.05500 -3.07285 D58 0.48695 -0.00005 0.00000 -0.03268 -0.03355 0.45341 D59 -1.30943 -0.00076 0.00000 -0.05199 -0.05192 -1.36135 D60 2.39935 -0.00051 0.00000 -0.03324 -0.03361 2.36574 D61 1.23848 -0.00033 0.00000 -0.02428 -0.02566 1.21282 D62 -0.55791 -0.00104 0.00000 -0.04360 -0.04403 -0.60194 D63 -3.13232 -0.00079 0.00000 -0.02485 -0.02572 3.12515 D64 -1.53633 -0.00076 0.00000 -0.03782 -0.03829 -1.57462 D65 2.95047 -0.00147 0.00000 -0.05714 -0.05666 2.89381 D66 0.37606 -0.00122 0.00000 -0.03839 -0.03835 0.33771 Item Value Threshold Converged? Maximum Force 0.012911 0.000450 NO RMS Force 0.002015 0.000300 NO Maximum Displacement 0.249622 0.001800 NO RMS Displacement 0.065264 0.001200 NO Predicted change in Energy=-3.485447D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.522818 -2.507108 -0.064582 2 1 0 1.488378 -2.581423 -1.135318 3 1 0 2.513793 -2.590286 0.346386 4 6 0 0.446772 -2.977623 0.674058 5 1 0 0.592570 -3.110440 1.731927 6 6 0 -0.853717 -2.866108 0.202006 7 1 0 -1.049235 -3.039814 -0.840771 8 1 0 -1.652367 -3.187232 0.846834 9 6 0 -1.158780 -0.883914 0.189181 10 1 0 -1.210142 -0.752427 1.254661 11 1 0 -2.118024 -0.828702 -0.298821 12 6 0 -0.043696 -0.403188 -0.496165 13 1 0 -0.122709 -0.249826 -1.558324 14 6 0 1.231113 -0.523194 0.050913 15 1 0 1.348257 -0.445136 1.115476 16 1 0 2.074253 -0.156570 -0.508163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073863 0.000000 3 H 1.076032 1.801943 0.000000 4 C 1.387389 2.125031 2.128373 0.000000 5 H 2.111117 3.050151 2.425156 1.076097 0.000000 6 C 2.418237 2.711990 3.381870 1.387999 2.119458 7 H 2.738923 2.595450 3.782405 2.129933 3.052751 8 H 3.372691 3.763006 4.238358 2.116642 2.414338 9 C 3.144857 3.412225 4.052680 2.682633 3.225633 10 H 3.505478 4.042182 4.250927 2.834424 3.006290 11 H 4.015924 4.096083 4.997319 3.484614 4.083820 12 C 2.658328 2.738699 3.469012 2.870139 3.563488 13 H 3.167703 2.865463 4.007096 3.570534 4.418200 14 C 2.008568 2.389484 2.450601 2.650985 3.150776 15 H 2.382171 3.106353 2.559618 2.724154 2.838119 16 H 2.454766 2.572253 2.616567 3.464777 3.992334 6 7 8 9 10 6 C 0.000000 7 H 1.075075 0.000000 8 H 1.075530 1.798197 0.000000 9 C 2.005572 2.391800 2.445692 0.000000 10 H 2.388047 3.106263 2.508019 1.074790 0.000000 11 H 2.449556 2.514963 2.663086 1.077656 1.800937 12 C 2.685061 2.842827 3.484591 1.394350 2.132594 13 H 3.236984 3.026114 4.093042 2.128212 3.057450 14 C 3.139839 3.511191 4.005627 2.420914 2.731535 15 H 3.397680 4.038221 4.073697 2.708466 2.580544 16 H 4.052030 4.263790 4.990854 3.386417 3.774896 11 12 13 14 15 11 H 0.000000 12 C 2.126698 0.000000 13 H 2.429553 1.076078 0.000000 14 C 3.381178 1.392420 2.120662 0.000000 15 H 3.763305 2.129949 3.057956 1.073830 0.000000 16 H 4.250973 2.132292 2.436838 1.076041 1.801817 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 -0.994447 -1.180196 -0.285773 2 1 0 -0.816491 -1.229444 -1.343643 3 1 0 -1.355067 -2.100810 0.138807 4 6 0 -1.406924 0.022983 0.268365 5 1 0 -1.800991 -0.002168 1.269396 6 6 0 -0.946649 1.236753 -0.223010 7 1 0 -0.839401 1.365241 -1.284977 8 1 0 -1.247822 2.133539 0.288688 9 6 0 1.007868 1.190610 0.224263 10 1 0 0.902010 1.313607 1.286732 11 1 0 1.353189 2.078058 -0.280248 12 6 0 1.410626 -0.047855 -0.273937 13 1 0 1.812613 -0.092152 -1.271127 14 6 0 0.930127 -1.228243 0.286988 15 1 0 0.741446 -1.261308 1.343595 16 1 0 1.246910 -2.168879 -0.128603 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5764069 4.0640784 2.4760262 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 231.8956237396 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997859 0.000271 0.000437 -0.065394 Ang= 7.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.618803956 A.U. after 14 cycles NFock= 14 Conv=0.19D-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 -0.000170348 -0.001856730 -0.001244151 2 1 0.000490593 -0.000051484 -0.000363150 3 1 -0.000035813 0.000372390 0.000084772 4 6 0.003561157 -0.000567035 0.003544153 5 1 -0.000713430 -0.000066635 0.000272185 6 6 -0.002590056 -0.000715464 -0.001265766 7 1 0.000648968 0.001872133 -0.000110913 8 1 -0.001208929 -0.000392999 -0.000371874 9 6 0.001249119 0.001206673 -0.002209256 10 1 0.000859980 -0.001322698 -0.000016960 11 1 0.000465722 0.000073693 0.001087329 12 6 0.001737296 -0.000310512 0.002085390 13 1 -0.000376303 -0.000536575 0.000204062 14 6 -0.004192671 0.002155167 -0.001647357 15 1 0.000127122 0.000773826 0.000136700 16 1 0.000147594 -0.000633749 -0.000185166 ------------------------------------------------------------------- Cartesian Forces: Max 0.004192671 RMS 0.001384195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003527268 RMS 0.000599337 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 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06526 0.00375 0.01011 0.01173 0.01411 Eigenvalues --- 0.01455 0.01577 0.01765 0.01905 0.02309 Eigenvalues --- 0.02520 0.02785 0.03017 0.03402 0.03765 Eigenvalues --- 0.04573 0.05085 0.05587 0.05973 0.06118 Eigenvalues --- 0.06313 0.06941 0.07357 0.07756 0.08346 Eigenvalues --- 0.09203 0.09826 0.12490 0.29539 0.33590 Eigenvalues --- 0.37093 0.38725 0.39066 0.39253 0.39665 Eigenvalues --- 0.39830 0.39863 0.39996 0.40276 0.40409 Eigenvalues --- 0.42412 0.48474 Eigenvectors required to have negative eigenvalues: R4 R10 D20 R11 D63 1 0.52454 -0.38441 -0.21203 -0.17222 -0.16455 R3 D23 R15 D66 D26 1 -0.16425 -0.16070 0.15730 -0.15533 -0.14790 RFO step: Lambda0=4.236658210D-05 Lambda=-1.05130557D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03567537 RMS(Int)= 0.00123158 Iteration 2 RMS(Cart)= 0.00096642 RMS(Int)= 0.00044978 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00044978 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02931 0.00035 0.00000 0.00097 0.00097 2.03028 R2 2.03341 -0.00003 0.00000 -0.00024 -0.00024 2.03317 R3 2.62178 0.00051 0.00000 0.00305 0.00329 2.62508 R4 3.79564 0.00130 0.00000 0.02303 0.02362 3.81927 R5 2.03353 0.00018 0.00000 -0.00048 -0.00048 2.03305 R6 2.62294 0.00261 0.00000 0.00151 0.00193 2.62487 R7 5.42378 0.00061 0.00000 0.01450 0.01409 5.43787 R8 2.03160 -0.00031 0.00000 -0.00201 -0.00201 2.02959 R9 2.03246 0.00059 0.00000 0.00042 0.00059 2.03304 R10 3.78998 -0.00034 0.00000 0.03570 0.03442 3.82440 R11 4.62169 0.00051 0.00000 0.03873 0.03844 4.66012 R12 5.03250 -0.00054 0.00000 -0.04786 -0.04721 4.98529 R13 2.03106 -0.00022 0.00000 -0.00120 -0.00120 2.02986 R14 2.03648 -0.00070 0.00000 -0.00231 -0.00209 2.03439 R15 2.63494 -0.00199 0.00000 -0.01148 -0.01143 2.62351 R16 2.03349 -0.00025 0.00000 -0.00062 -0.00062 2.03288 R17 2.63129 -0.00353 0.00000 -0.00541 -0.00528 2.62601 R18 2.02925 0.00021 0.00000 0.00127 0.00127 2.03051 R19 2.03342 0.00000 0.00000 -0.00020 -0.00020 2.03322 A1 1.98778 -0.00016 0.00000 -0.00080 -0.00085 1.98693 A2 2.07431 0.00036 0.00000 -0.00298 -0.00292 2.07139 A3 1.69212 -0.00030 0.00000 -0.00119 -0.00114 1.69099 A4 2.07685 -0.00008 0.00000 0.00001 0.00005 2.07690 A5 1.76007 0.00032 0.00000 -0.00440 -0.00412 1.75594 A6 1.76371 -0.00024 0.00000 0.01172 0.01131 1.77502 A7 2.04896 0.00085 0.00000 0.01280 0.01290 2.06186 A8 2.11575 -0.00122 0.00000 -0.01066 -0.01135 2.10440 A9 1.17154 -0.00036 0.00000 0.00595 0.00585 1.17739 A10 2.06144 0.00029 0.00000 0.00111 0.00154 2.06298 A11 2.13492 0.00009 0.00000 0.00338 0.00328 2.13820 A12 1.19088 -0.00060 0.00000 -0.00829 -0.00876 1.18212 A13 2.07979 0.00007 0.00000 0.00076 0.00015 2.07993 A14 2.05766 0.00031 0.00000 0.01579 0.01634 2.07400 A15 1.79681 -0.00027 0.00000 -0.01812 -0.01868 1.77813 A16 1.98040 -0.00003 0.00000 0.00917 0.00851 1.98891 A17 1.69696 -0.00062 0.00000 -0.02887 -0.02940 1.66756 A18 1.16744 -0.00025 0.00000 0.02633 0.02553 1.19297 A19 1.69294 -0.00050 0.00000 -0.01844 -0.01869 1.67425 A20 1.76087 -0.00017 0.00000 -0.01289 -0.01282 1.74805 A21 1.79492 0.00049 0.00000 -0.01647 -0.01667 1.77825 A22 1.40909 -0.00032 0.00000 0.01452 0.01519 1.42428 A23 2.23733 0.00059 0.00000 -0.01518 -0.01707 2.22026 A24 1.98243 0.00016 0.00000 0.00558 0.00521 1.98764 A25 2.07521 0.00003 0.00000 0.00379 0.00358 2.07879 A26 2.06190 -0.00011 0.00000 0.01868 0.01833 2.08023 A27 1.18857 0.00026 0.00000 -0.00538 -0.00613 1.18244 A28 2.14460 -0.00002 0.00000 -0.01061 -0.01077 2.13383 A29 1.16587 0.00031 0.00000 0.01241 0.01251 1.17838 A30 2.06641 -0.00055 0.00000 -0.00301 -0.00253 2.06389 A31 2.10521 0.00073 0.00000 -0.00151 -0.00235 2.10286 A32 2.05706 -0.00012 0.00000 0.00483 0.00506 2.06211 A33 1.76756 0.00046 0.00000 0.00637 0.00576 1.77332 A34 1.68400 0.00011 0.00000 0.00548 0.00560 1.68960 A35 1.76487 -0.00046 0.00000 -0.01657 -0.01621 1.74867 A36 2.07501 -0.00005 0.00000 -0.00193 -0.00186 2.07315 A37 2.07587 -0.00002 0.00000 0.00570 0.00578 2.08165 A38 1.98760 -0.00001 0.00000 -0.00145 -0.00152 1.98608 D1 2.89419 -0.00004 0.00000 -0.02522 -0.02511 2.86908 D2 -0.61052 -0.00023 0.00000 -0.01486 -0.01503 -0.62555 D3 -1.36820 -0.00025 0.00000 -0.02192 -0.02182 -1.39002 D4 0.33720 -0.00022 0.00000 -0.01805 -0.01804 0.31916 D5 3.11568 -0.00041 0.00000 -0.00769 -0.00796 3.10772 D6 2.35800 -0.00043 0.00000 -0.01475 -0.01475 2.34325 D7 -1.56717 -0.00041 0.00000 -0.02040 -0.02049 -1.58766 D8 1.21131 -0.00061 0.00000 -0.01004 -0.01040 1.20090 D9 0.45362 -0.00063 0.00000 -0.01710 -0.01719 0.43643 D10 1.10318 0.00007 0.00000 0.04220 0.04216 1.14534 D11 -3.06416 0.00017 0.00000 0.04345 0.04341 -3.02075 D12 -1.04045 0.00009 0.00000 0.03975 0.03974 -1.00071 D13 3.12821 -0.00011 0.00000 0.04004 0.04002 -3.11495 D14 -1.03913 -0.00001 0.00000 0.04129 0.04128 -0.99785 D15 0.98458 -0.00009 0.00000 0.03759 0.03761 1.02220 D16 -1.01339 -0.00016 0.00000 0.04263 0.04259 -0.97080 D17 1.10246 -0.00007 0.00000 0.04388 0.04385 1.14630 D18 3.12617 -0.00014 0.00000 0.04018 0.04018 -3.11684 D19 0.69581 -0.00075 0.00000 -0.08268 -0.08275 0.61306 D20 -3.07001 -0.00016 0.00000 -0.03606 -0.03552 -3.10552 D21 -1.15479 0.00015 0.00000 -0.03625 -0.03552 -1.19032 D22 -2.81141 -0.00084 0.00000 -0.06992 -0.07038 -2.88179 D23 -0.29404 -0.00025 0.00000 -0.02331 -0.02315 -0.31718 D24 1.62118 0.00006 0.00000 -0.02349 -0.02315 1.59802 D25 1.44604 -0.00065 0.00000 -0.07029 -0.07037 1.37567 D26 -2.31978 -0.00006 0.00000 -0.02368 -0.02314 -2.34292 D27 -0.40457 0.00025 0.00000 -0.02386 -0.02314 -0.42771 D28 3.09328 -0.00078 0.00000 0.04201 0.04225 3.13553 D29 1.16440 -0.00026 0.00000 0.04656 0.04644 1.21084 D30 -0.74097 -0.00028 0.00000 0.03163 0.03136 -0.70961 D31 -1.28910 0.00002 0.00000 0.05978 0.06015 -1.22895 D32 3.06521 0.00054 0.00000 0.06433 0.06434 3.12955 D33 1.15984 0.00052 0.00000 0.04939 0.04926 1.20910 D34 0.63687 0.00003 0.00000 0.05610 0.05674 0.69361 D35 -1.29201 0.00055 0.00000 0.06065 0.06092 -1.23108 D36 3.08581 0.00053 0.00000 0.04571 0.04584 3.13165 D37 2.33919 -0.00016 0.00000 -0.03077 -0.03240 2.30679 D38 -1.39246 0.00042 0.00000 0.01018 0.00938 -1.38308 D39 -1.24473 0.00019 0.00000 0.07462 0.07458 -1.17015 D40 3.01860 0.00019 0.00000 0.07678 0.07679 3.09539 D41 0.88160 0.00020 0.00000 0.06759 0.06778 0.94939 D42 2.90530 0.00041 0.00000 0.08930 0.08909 2.99439 D43 0.88544 0.00041 0.00000 0.09146 0.09130 0.97674 D44 -1.25155 0.00042 0.00000 0.08228 0.08229 -1.16926 D45 2.04580 0.00043 0.00000 0.07526 0.07648 2.12228 D46 -0.40283 -0.00043 0.00000 -0.02554 -0.02507 -0.42790 D47 1.63221 -0.00024 0.00000 -0.03938 -0.03946 1.59275 D48 -1.15337 -0.00039 0.00000 -0.04134 -0.04105 -1.19442 D49 -0.33254 -0.00068 0.00000 -0.07053 -0.06968 -0.40222 D50 1.70250 -0.00050 0.00000 -0.08437 -0.08407 1.61843 D51 -1.08309 -0.00065 0.00000 -0.08633 -0.08566 -1.16875 D52 1.43989 -0.00070 0.00000 -0.05680 -0.05672 1.38317 D53 -2.80825 -0.00051 0.00000 -0.07064 -0.07111 -2.87936 D54 0.68935 -0.00067 0.00000 -0.07260 -0.07270 0.61664 D55 -2.32230 -0.00050 0.00000 -0.00730 -0.00632 -2.32862 D56 -0.28726 -0.00031 0.00000 -0.02114 -0.02071 -0.30797 D57 -3.07285 -0.00046 0.00000 -0.02310 -0.02230 -3.09515 D58 0.45341 0.00005 0.00000 -0.01739 -0.01749 0.43591 D59 -1.36135 -0.00035 0.00000 -0.02720 -0.02710 -1.38846 D60 2.36574 -0.00022 0.00000 -0.03099 -0.03103 2.33471 D61 1.21282 -0.00001 0.00000 -0.00842 -0.00877 1.20405 D62 -0.60194 -0.00041 0.00000 -0.01823 -0.01838 -0.62032 D63 3.12515 -0.00028 0.00000 -0.02201 -0.02231 3.10285 D64 -1.57462 -0.00007 0.00000 -0.00882 -0.00886 -1.58348 D65 2.89381 -0.00048 0.00000 -0.01863 -0.01847 2.87534 D66 0.33771 -0.00034 0.00000 -0.02241 -0.02239 0.31532 Item Value Threshold Converged? Maximum Force 0.003527 0.000450 NO RMS Force 0.000599 0.000300 NO Maximum Displacement 0.137383 0.001800 NO RMS Displacement 0.035739 0.001200 NO Predicted change in Energy=-5.902324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524829 -2.510983 -0.037500 2 1 0 1.514220 -2.609904 -1.107260 3 1 0 2.507358 -2.578130 0.395748 4 6 0 0.436160 -2.980650 0.686307 5 1 0 0.552534 -3.115908 1.747249 6 6 0 -0.851101 -2.873614 0.175545 7 1 0 -1.005257 -2.980383 -0.881970 8 1 0 -1.676895 -3.215940 0.774134 9 6 0 -1.150151 -0.872446 0.215664 10 1 0 -1.151954 -0.781991 1.286001 11 1 0 -2.129509 -0.817938 -0.228018 12 6 0 -0.055836 -0.405395 -0.499680 13 1 0 -0.160776 -0.273124 -1.562098 14 6 0 1.226808 -0.512956 0.024074 15 1 0 1.364586 -0.396220 1.083292 16 1 0 2.064269 -0.177409 -0.562190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074376 0.000000 3 H 1.075907 1.801767 0.000000 4 C 1.389130 2.125217 2.129860 0.000000 5 H 2.120523 3.054357 2.436615 1.075841 0.000000 6 C 2.412867 2.703677 3.378615 1.389019 2.121119 7 H 2.708283 2.556516 3.759366 2.130065 3.059063 8 H 3.377387 3.753683 4.249464 2.127928 2.434607 9 C 3.147128 3.444961 4.039698 2.680002 3.205933 10 H 3.450541 4.022119 4.172436 2.777740 2.926635 11 H 4.031982 4.154632 4.998789 3.477926 4.046689 12 C 2.673128 2.773822 3.477432 2.877597 3.572909 13 H 3.189620 2.910847 4.033008 3.569643 4.420634 14 C 2.021069 2.399940 2.458230 2.674545 3.193640 15 H 2.398766 3.117901 2.557220 2.774680 2.914956 16 H 2.451910 2.552780 2.622487 3.473851 4.031579 6 7 8 9 10 6 C 0.000000 7 H 1.074012 0.000000 8 H 1.075840 1.802571 0.000000 9 C 2.023787 2.381006 2.466031 0.000000 10 H 2.387155 3.091042 2.541982 1.074154 0.000000 11 H 2.454179 2.523443 2.638102 1.076552 1.802542 12 C 2.679641 2.770940 3.485627 1.388301 2.128839 13 H 3.202889 2.916329 4.051760 2.120964 3.058275 14 C 3.148548 3.448366 4.037351 2.411613 2.706169 15 H 3.445396 4.019491 4.158967 2.702494 2.553994 16 H 4.038954 4.169042 5.001473 3.379442 3.758380 11 12 13 14 15 11 H 0.000000 12 C 2.131691 0.000000 13 H 2.439774 1.075751 0.000000 14 C 3.379560 1.389627 2.121050 0.000000 15 H 3.755806 2.126849 3.056137 1.074502 0.000000 16 H 4.255551 2.133244 2.441271 1.075936 1.801402 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 -0.969550 -1.209900 -0.261932 2 1 0 -0.817512 -1.273455 -1.323595 3 1 0 -1.291096 -2.133093 0.187400 4 6 0 -1.411636 -0.008557 0.277529 5 1 0 -1.803449 -0.016020 1.279458 6 6 0 -0.985099 1.202894 -0.251457 7 1 0 -0.820358 1.283022 -1.309729 8 1 0 -1.318424 2.116227 0.209139 9 6 0 0.974880 1.210595 0.252661 10 1 0 0.816575 1.287664 1.312287 11 1 0 1.286177 2.131633 -0.209669 12 6 0 1.411608 0.004764 -0.278957 13 1 0 1.799056 0.001265 -1.282507 14 6 0 0.982329 -1.200987 0.262290 15 1 0 0.829395 -1.266272 1.323847 16 1 0 1.304447 -2.123821 -0.187438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898721 4.0333643 2.4718473 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 231.7595884855 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999889 -0.000141 -0.000538 -0.014914 Ang= -1.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.619277613 A.U. after 12 cycles NFock= 12 Conv=0.39D-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 0.000206388 0.000735033 0.000050375 2 1 0.000200138 0.000558204 0.000005700 3 1 0.000072244 0.000048797 0.000028536 4 6 -0.001164100 -0.000364582 -0.000108156 5 1 -0.000153494 -0.000199010 0.000006313 6 6 0.001142574 -0.000547077 0.000052816 7 1 0.000403225 -0.001098093 0.000056740 8 1 -0.000426351 0.000484060 -0.000154983 9 6 -0.000599366 -0.000056887 0.000383377 10 1 0.000070261 0.000746429 -0.000112082 11 1 0.000506788 0.000456677 0.000196341 12 6 -0.000430137 0.000435261 0.000054897 13 1 -0.000132312 0.000062693 -0.000044232 14 6 0.000565908 -0.001508551 -0.000083243 15 1 0.000111058 -0.000240011 -0.000143874 16 1 -0.000372824 0.000487056 -0.000188526 ------------------------------------------------------------------- Cartesian Forces: Max 0.001508551 RMS 0.000479191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000762903 RMS 0.000233036 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 8 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06489 0.00363 0.00970 0.01084 0.01372 Eigenvalues --- 0.01483 0.01568 0.01818 0.01944 0.02317 Eigenvalues --- 0.02553 0.02880 0.03046 0.03324 0.03767 Eigenvalues --- 0.04556 0.05178 0.05626 0.05976 0.06136 Eigenvalues --- 0.06319 0.06962 0.07379 0.07763 0.08396 Eigenvalues --- 0.09194 0.09796 0.12617 0.29584 0.33771 Eigenvalues --- 0.37274 0.38744 0.39067 0.39282 0.39665 Eigenvalues --- 0.39834 0.39864 0.40001 0.40284 0.40409 Eigenvalues --- 0.42431 0.48600 Eigenvectors required to have negative eigenvalues: R4 R10 D20 R11 R3 1 0.52455 -0.38356 -0.20008 -0.18817 -0.16499 D63 R15 D23 D66 R17 1 -0.15576 0.15530 -0.15375 -0.14938 -0.14061 RFO step: Lambda0=2.962756673D-05 Lambda=-1.47384553D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00805210 RMS(Int)= 0.00008419 Iteration 2 RMS(Cart)= 0.00006752 RMS(Int)= 0.00003636 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03028 -0.00006 0.00000 -0.00024 -0.00024 2.03003 R2 2.03317 0.00007 0.00000 0.00023 0.00023 2.03340 R3 2.62508 0.00068 0.00000 -0.00105 -0.00105 2.62403 R4 3.81927 -0.00071 0.00000 0.01116 0.01117 3.83044 R5 2.03305 0.00001 0.00000 -0.00008 -0.00008 2.03297 R6 2.62487 -0.00076 0.00000 0.00080 0.00078 2.62564 R7 5.43787 0.00016 0.00000 0.00790 0.00792 5.44579 R8 2.02959 0.00000 0.00000 0.00062 0.00062 2.03021 R9 2.03304 0.00016 0.00000 0.00001 0.00003 2.03307 R10 3.82440 0.00074 0.00000 -0.00487 -0.00491 3.81949 R11 4.66012 -0.00003 0.00000 -0.01337 -0.01340 4.64672 R12 4.98529 0.00018 0.00000 -0.00883 -0.00880 4.97649 R13 2.02986 -0.00005 0.00000 0.00001 0.00001 2.02987 R14 2.03439 -0.00053 0.00000 -0.00182 -0.00180 2.03258 R15 2.62351 -0.00019 0.00000 0.00251 0.00249 2.62600 R16 2.03288 0.00006 0.00000 0.00026 0.00026 2.03314 R17 2.62601 0.00009 0.00000 -0.00229 -0.00229 2.62373 R18 2.03051 -0.00015 0.00000 -0.00069 -0.00069 2.02983 R19 2.03322 -0.00004 0.00000 0.00003 0.00003 2.03325 A1 1.98693 -0.00007 0.00000 -0.00072 -0.00082 1.98611 A2 2.07139 0.00014 0.00000 0.00687 0.00685 2.07823 A3 1.69099 -0.00025 0.00000 -0.01197 -0.01195 1.67904 A4 2.07690 0.00008 0.00000 0.00268 0.00266 2.07956 A5 1.75594 -0.00008 0.00000 -0.00521 -0.00520 1.75074 A6 1.77502 0.00006 0.00000 0.00105 0.00104 1.77606 A7 2.06186 0.00002 0.00000 -0.00051 -0.00050 2.06137 A8 2.10440 -0.00012 0.00000 -0.00275 -0.00277 2.10163 A9 1.17739 -0.00015 0.00000 0.00235 0.00234 1.17973 A10 2.06298 0.00007 0.00000 0.00248 0.00247 2.06545 A11 2.13820 -0.00001 0.00000 -0.00235 -0.00233 2.13587 A12 1.18212 0.00003 0.00000 -0.00396 -0.00398 1.17814 A13 2.07993 -0.00033 0.00000 -0.01279 -0.01287 2.06706 A14 2.07400 0.00050 0.00000 0.00767 0.00767 2.08167 A15 1.77813 0.00009 0.00000 0.00021 0.00021 1.77834 A16 1.98891 -0.00018 0.00000 -0.00523 -0.00528 1.98364 A17 1.66756 0.00038 0.00000 0.02389 0.02396 1.69152 A18 1.19297 0.00038 0.00000 0.00982 0.00977 1.20274 A19 1.67425 0.00020 0.00000 0.01589 0.01590 1.69015 A20 1.74805 0.00035 0.00000 0.01050 0.01051 1.75856 A21 1.77825 -0.00019 0.00000 -0.00041 -0.00041 1.77784 A22 1.42428 0.00032 0.00000 0.02226 0.02234 1.44662 A23 2.22026 -0.00009 0.00000 0.00190 0.00183 2.22209 A24 1.98764 0.00015 0.00000 -0.00054 -0.00077 1.98687 A25 2.07879 -0.00003 0.00000 -0.01003 -0.01012 2.06868 A26 2.08023 -0.00029 0.00000 -0.00322 -0.00326 2.07697 A27 1.18244 0.00007 0.00000 -0.00401 -0.00403 1.17841 A28 2.13383 0.00004 0.00000 0.00146 0.00147 2.13530 A29 1.17838 -0.00007 0.00000 0.00163 0.00162 1.18001 A30 2.06389 0.00003 0.00000 0.00077 0.00077 2.06466 A31 2.10286 0.00004 0.00000 -0.00113 -0.00114 2.10171 A32 2.06211 -0.00007 0.00000 0.00001 0.00001 2.06213 A33 1.77332 0.00019 0.00000 0.00251 0.00249 1.77581 A34 1.68960 -0.00013 0.00000 -0.00912 -0.00912 1.68049 A35 1.74867 0.00015 0.00000 0.00253 0.00256 1.75122 A36 2.07315 0.00005 0.00000 0.00494 0.00495 2.07809 A37 2.08165 -0.00027 0.00000 -0.00508 -0.00508 2.07657 A38 1.98608 0.00010 0.00000 0.00237 0.00237 1.98845 D1 2.86908 0.00029 0.00000 0.00834 0.00835 2.87743 D2 -0.62555 0.00022 0.00000 0.00636 0.00636 -0.61918 D3 -1.39002 0.00021 0.00000 0.00665 0.00668 -1.38333 D4 0.31916 0.00004 0.00000 -0.00739 -0.00740 0.31176 D5 3.10772 -0.00003 0.00000 -0.00936 -0.00939 3.09833 D6 2.34325 -0.00003 0.00000 -0.00907 -0.00907 2.33418 D7 -1.58766 0.00007 0.00000 -0.00285 -0.00286 -1.59051 D8 1.20090 0.00000 0.00000 -0.00482 -0.00485 1.19606 D9 0.43643 0.00000 0.00000 -0.00453 -0.00453 0.43191 D10 1.14534 0.00012 0.00000 0.01239 0.01238 1.15771 D11 -3.02075 0.00019 0.00000 0.01541 0.01539 -3.00536 D12 -1.00071 0.00029 0.00000 0.01608 0.01606 -0.98464 D13 -3.11495 -0.00004 0.00000 0.00727 0.00729 -3.10766 D14 -0.99785 0.00003 0.00000 0.01029 0.01031 -0.98754 D15 1.02220 0.00013 0.00000 0.01096 0.01098 1.03317 D16 -0.97080 0.00004 0.00000 0.00863 0.00863 -0.96217 D17 1.14630 0.00011 0.00000 0.01165 0.01164 1.15795 D18 -3.11684 0.00021 0.00000 0.01233 0.01232 -3.10452 D19 0.61306 0.00047 0.00000 0.01773 0.01769 0.63075 D20 -3.10552 0.00039 0.00000 -0.00325 -0.00321 -3.10873 D21 -1.19032 0.00008 0.00000 -0.00655 -0.00651 -1.19683 D22 -2.88179 0.00039 0.00000 0.01516 0.01510 -2.86668 D23 -0.31718 0.00031 0.00000 -0.00581 -0.00579 -0.32298 D24 1.59802 0.00000 0.00000 -0.00911 -0.00909 1.58893 D25 1.37567 0.00040 0.00000 0.01992 0.01986 1.39553 D26 -2.34292 0.00032 0.00000 -0.00106 -0.00104 -2.34395 D27 -0.42771 0.00001 0.00000 -0.00436 -0.00434 -0.43205 D28 3.13553 0.00011 0.00000 0.00494 0.00493 3.14046 D29 1.21084 0.00004 0.00000 0.00641 0.00641 1.21725 D30 -0.70961 0.00017 0.00000 0.00586 0.00586 -0.70375 D31 -1.22895 0.00006 0.00000 0.00606 0.00605 -1.22290 D32 3.12955 -0.00001 0.00000 0.00752 0.00753 3.13708 D33 1.20910 0.00012 0.00000 0.00698 0.00697 1.21608 D34 0.69361 0.00016 0.00000 0.00742 0.00741 0.70101 D35 -1.23108 0.00009 0.00000 0.00889 0.00889 -1.22220 D36 3.13165 0.00022 0.00000 0.00834 0.00833 3.13999 D37 2.30679 -0.00026 0.00000 -0.00646 -0.00651 2.30028 D38 -1.38308 -0.00040 0.00000 -0.02908 -0.02914 -1.41222 D39 -1.17015 0.00009 0.00000 0.01738 0.01743 -1.15272 D40 3.09539 -0.00018 0.00000 0.01189 0.01187 3.10726 D41 0.94939 0.00007 0.00000 0.01165 0.01165 0.96104 D42 2.99439 0.00030 0.00000 0.02345 0.02346 3.01785 D43 0.97674 0.00003 0.00000 0.01796 0.01790 0.99464 D44 -1.16926 0.00028 0.00000 0.01773 0.01768 -1.15158 D45 2.12228 0.00032 0.00000 0.02051 0.02047 2.14275 D46 -0.42790 0.00014 0.00000 -0.00401 -0.00399 -0.43189 D47 1.59275 0.00021 0.00000 -0.00408 -0.00405 1.58870 D48 -1.19442 0.00023 0.00000 -0.00298 -0.00294 -1.19736 D49 -0.40222 -0.00010 0.00000 -0.01354 -0.01358 -0.41580 D50 1.61843 -0.00004 0.00000 -0.01361 -0.01364 1.60479 D51 -1.16875 -0.00002 0.00000 -0.01251 -0.01252 -1.18127 D52 1.38317 0.00026 0.00000 0.01123 0.01117 1.39434 D53 -2.87936 0.00033 0.00000 0.01116 0.01110 -2.86826 D54 0.61664 0.00034 0.00000 0.01226 0.01222 0.62886 D55 -2.32862 -0.00004 0.00000 -0.01519 -0.01516 -2.34378 D56 -0.30797 0.00003 0.00000 -0.01526 -0.01522 -0.32320 D57 -3.09515 0.00004 0.00000 -0.01416 -0.01411 -3.10925 D58 0.43591 0.00010 0.00000 -0.00403 -0.00403 0.43188 D59 -1.38846 0.00012 0.00000 0.00356 0.00357 -1.38488 D60 2.33471 0.00030 0.00000 -0.00136 -0.00136 2.33335 D61 1.20405 0.00008 0.00000 -0.00730 -0.00733 1.19672 D62 -0.62032 0.00009 0.00000 0.00029 0.00028 -0.62004 D63 3.10285 0.00027 0.00000 -0.00463 -0.00465 3.09819 D64 -1.58348 0.00007 0.00000 -0.00636 -0.00636 -1.58984 D65 2.87534 0.00009 0.00000 0.00124 0.00124 2.87658 D66 0.31532 0.00026 0.00000 -0.00369 -0.00369 0.31163 Item Value Threshold Converged? Maximum Force 0.000763 0.000450 NO RMS Force 0.000233 0.000300 YES Maximum Displacement 0.033081 0.001800 NO RMS Displacement 0.008047 0.001200 NO Predicted change in Energy=-5.966650D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524513 -2.515944 -0.032383 2 1 0 1.520705 -2.606070 -1.102835 3 1 0 2.505929 -2.575301 0.404814 4 6 0 0.433680 -2.984110 0.688067 5 1 0 0.546907 -3.117785 1.749507 6 6 0 -0.851006 -2.873533 0.170505 7 1 0 -0.988637 -2.997889 -0.887703 8 1 0 -1.685710 -3.214587 0.757373 9 6 0 -1.150059 -0.875248 0.221688 10 1 0 -1.142151 -0.772079 1.290854 11 1 0 -2.131005 -0.807813 -0.214324 12 6 0 -0.058835 -0.404556 -0.498533 13 1 0 -0.167943 -0.270856 -1.560492 14 6 0 1.224751 -0.511927 0.019715 15 1 0 1.371515 -0.398545 1.077721 16 1 0 2.056628 -0.176750 -0.574680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074246 0.000000 3 H 1.076031 1.801283 0.000000 4 C 1.388576 2.128819 2.131097 0.000000 5 H 2.119684 3.057122 2.437264 1.075799 0.000000 6 C 2.410835 2.705170 3.378292 1.389430 2.122985 7 H 2.698104 2.548844 3.749824 2.122788 3.054038 8 H 3.378956 3.756563 4.254741 2.133011 2.445052 9 C 3.147979 3.447186 4.036083 2.678253 3.200453 10 H 3.450090 4.022944 4.164754 2.782029 2.926708 11 H 4.039013 4.166314 5.000851 3.482555 4.045221 12 C 2.679971 2.776110 3.479394 2.881786 3.575222 13 H 3.199992 2.917912 4.040111 3.574873 4.424038 14 C 2.026982 2.394398 2.459112 2.680332 3.200336 15 H 2.395646 3.106485 2.545185 2.777862 2.919853 16 H 2.459484 2.543178 2.629511 3.479908 4.041137 6 7 8 9 10 6 C 0.000000 7 H 1.074342 0.000000 8 H 1.075854 1.799762 0.000000 9 C 2.021188 2.400502 2.458941 0.000000 10 H 2.399179 3.118318 2.558497 1.074161 0.000000 11 H 2.460425 2.560249 2.633447 1.075597 1.801297 12 C 2.677871 2.782330 3.481421 1.389618 2.123806 13 H 3.199509 2.926242 4.042483 2.122736 3.054584 14 C 3.147808 3.450001 4.039715 2.410917 2.699204 15 H 3.447928 4.023655 4.168854 2.705249 2.550191 16 H 4.035131 4.162986 5.000791 3.377121 3.750577 11 12 13 14 15 11 H 0.000000 12 C 2.130089 0.000000 13 H 2.440103 1.075889 0.000000 14 C 3.376896 1.388417 2.120087 0.000000 15 H 3.755600 2.128500 3.057189 1.074138 0.000000 16 H 4.250220 2.129056 2.435036 1.075950 1.802499 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 -0.980747 -1.204683 -0.256984 2 1 0 -0.822696 -1.277368 -1.317051 3 1 0 -1.299623 -2.125882 0.198596 4 6 0 -1.413728 0.000615 0.279605 5 1 0 -1.802568 -0.001716 1.282671 6 6 0 -0.977239 1.206149 -0.255822 7 1 0 -0.832692 1.271455 -1.318391 8 1 0 -1.300172 2.128856 0.193387 9 6 0 0.978010 1.205640 0.256232 10 1 0 0.832090 1.272223 1.318351 11 1 0 1.304289 2.125265 -0.196251 12 6 0 1.413297 -0.000403 -0.279514 13 1 0 1.801599 -0.002177 -1.282887 14 6 0 0.979911 -1.205276 0.257292 15 1 0 0.823370 -1.277952 1.317473 16 1 0 1.299387 -2.124950 -0.200751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5936526 4.0238572 2.4697665 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 231.6937686223 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000131 -0.000433 0.002473 Ang= 0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.619303854 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 -0.000006027 -0.000633425 0.000328952 2 1 -0.000240317 -0.000120451 0.000099071 3 1 -0.000137585 -0.000174434 0.000102582 4 6 0.001522946 0.000531396 0.000328823 5 1 -0.000184921 -0.000060107 0.000060106 6 6 -0.000869686 0.000809001 -0.000793463 7 1 -0.000469892 0.000697093 -0.000174740 8 1 0.000222277 0.000045910 0.000476412 9 6 -0.000058140 -0.000938463 0.000125735 10 1 -0.000308598 -0.000608492 0.000252570 11 1 -0.000277643 -0.000207415 -0.000130299 12 6 0.001314562 -0.000191277 -0.000121109 13 1 -0.000126216 0.000034671 0.000060400 14 6 -0.000359042 0.000723688 -0.000750474 15 1 -0.000125871 0.000003240 -0.000040579 16 1 0.000104153 0.000089065 0.000176012 ------------------------------------------------------------------- Cartesian Forces: Max 0.001522946 RMS 0.000481066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001005609 RMS 0.000228077 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 8 9 10 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06986 0.00146 0.00885 0.01071 0.01357 Eigenvalues --- 0.01458 0.01655 0.01836 0.02045 0.02330 Eigenvalues --- 0.02582 0.02968 0.03236 0.03723 0.03900 Eigenvalues --- 0.04759 0.05192 0.05650 0.05984 0.06194 Eigenvalues --- 0.06354 0.06977 0.07372 0.07968 0.08407 Eigenvalues --- 0.09223 0.09808 0.12697 0.29741 0.33826 Eigenvalues --- 0.37288 0.38750 0.39068 0.39292 0.39667 Eigenvalues --- 0.39837 0.39868 0.40003 0.40287 0.40410 Eigenvalues --- 0.42440 0.48623 Eigenvectors required to have negative eigenvalues: R4 R10 R11 D20 R12 1 -0.52288 0.38102 0.21769 0.18846 0.16879 R3 R15 D23 D63 D66 1 0.16327 -0.15516 0.15487 0.14168 0.14168 RFO step: Lambda0=2.216698582D-05 Lambda=-7.49821777D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00715166 RMS(Int)= 0.00003746 Iteration 2 RMS(Cart)= 0.00003471 RMS(Int)= 0.00001754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001754 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03003 -0.00009 0.00000 -0.00027 -0.00027 2.02976 R2 2.03340 -0.00007 0.00000 -0.00011 -0.00011 2.03330 R3 2.62403 -0.00061 0.00000 0.00125 0.00128 2.62531 R4 3.83044 0.00049 0.00000 -0.00937 -0.00938 3.82106 R5 2.03297 0.00005 0.00000 0.00007 0.00007 2.03304 R6 2.62564 0.00101 0.00000 0.00106 0.00106 2.62670 R7 5.44579 -0.00011 0.00000 -0.00199 -0.00201 5.44377 R8 2.03021 0.00015 0.00000 -0.00025 -0.00025 2.02996 R9 2.03307 0.00021 0.00000 0.00053 0.00054 2.03360 R10 3.81949 -0.00088 0.00000 -0.00484 -0.00482 3.81467 R11 4.64672 -0.00029 0.00000 -0.01175 -0.01176 4.63497 R12 4.97649 -0.00021 0.00000 -0.01235 -0.01235 4.96415 R13 2.02987 0.00019 0.00000 0.00026 0.00026 2.03013 R14 2.03258 0.00035 0.00000 0.00160 0.00159 2.03418 R15 2.62600 0.00088 0.00000 0.00050 0.00049 2.62649 R16 2.03314 -0.00004 0.00000 0.00002 0.00002 2.03315 R17 2.62373 -0.00042 0.00000 0.00173 0.00175 2.62548 R18 2.02983 -0.00006 0.00000 -0.00008 -0.00008 2.02975 R19 2.03325 0.00001 0.00000 0.00020 0.00020 2.03345 A1 1.98611 0.00014 0.00000 0.00155 0.00153 1.98764 A2 2.07823 -0.00010 0.00000 -0.00229 -0.00230 2.07594 A3 1.67904 -0.00006 0.00000 -0.00102 -0.00103 1.67801 A4 2.07956 -0.00012 0.00000 -0.00505 -0.00509 2.07446 A5 1.75074 0.00018 0.00000 0.00671 0.00676 1.75750 A6 1.77606 0.00004 0.00000 0.00493 0.00491 1.78097 A7 2.06137 0.00008 0.00000 0.00219 0.00220 2.06356 A8 2.10163 0.00004 0.00000 -0.00005 -0.00008 2.10156 A9 1.17973 0.00006 0.00000 0.00088 0.00086 1.18059 A10 2.06545 -0.00010 0.00000 -0.00195 -0.00194 2.06351 A11 2.13587 0.00009 0.00000 0.00260 0.00258 2.13845 A12 1.17814 -0.00005 0.00000 -0.00233 -0.00233 1.17582 A13 2.06706 0.00032 0.00000 0.00866 0.00864 2.07570 A14 2.08167 -0.00052 0.00000 -0.00545 -0.00548 2.07620 A15 1.77834 -0.00005 0.00000 -0.00189 -0.00192 1.77641 A16 1.98364 0.00022 0.00000 0.00507 0.00503 1.98866 A17 1.69152 -0.00020 0.00000 -0.00772 -0.00768 1.68383 A18 1.20274 -0.00032 0.00000 0.00404 0.00405 1.20679 A19 1.69015 -0.00010 0.00000 -0.00855 -0.00852 1.68163 A20 1.75856 -0.00015 0.00000 0.00023 0.00024 1.75880 A21 1.77784 0.00003 0.00000 -0.00200 -0.00201 1.77583 A22 1.44662 -0.00036 0.00000 -0.00969 -0.00967 1.43694 A23 2.22209 0.00008 0.00000 -0.00022 -0.00023 2.22186 A24 1.98687 -0.00020 0.00000 -0.00106 -0.00110 1.98578 A25 2.06868 0.00017 0.00000 0.00707 0.00705 2.07573 A26 2.07697 0.00015 0.00000 -0.00020 -0.00021 2.07676 A27 1.17841 -0.00006 0.00000 -0.00208 -0.00209 1.17632 A28 2.13530 0.00006 0.00000 0.00374 0.00373 2.13903 A29 1.18001 0.00009 0.00000 0.00149 0.00148 1.18149 A30 2.06466 -0.00007 0.00000 -0.00197 -0.00196 2.06270 A31 2.10171 0.00006 0.00000 0.00178 0.00175 2.10346 A32 2.06213 0.00003 0.00000 0.00066 0.00067 2.06280 A33 1.77581 -0.00007 0.00000 0.00391 0.00388 1.77969 A34 1.68049 -0.00008 0.00000 -0.00082 -0.00083 1.67966 A35 1.75122 0.00017 0.00000 0.00754 0.00758 1.75880 A36 2.07809 -0.00010 0.00000 -0.00184 -0.00184 2.07625 A37 2.07657 0.00012 0.00000 -0.00268 -0.00272 2.07385 A38 1.98845 -0.00003 0.00000 -0.00136 -0.00138 1.98707 D1 2.87743 -0.00013 0.00000 -0.00859 -0.00858 2.86885 D2 -0.61918 -0.00007 0.00000 -0.00840 -0.00840 -0.62759 D3 -1.38333 -0.00002 0.00000 -0.00569 -0.00570 -1.38903 D4 0.31176 -0.00001 0.00000 0.00180 0.00178 0.31354 D5 3.09833 0.00005 0.00000 0.00198 0.00196 3.10030 D6 2.33418 0.00010 0.00000 0.00470 0.00466 2.33885 D7 -1.59051 -0.00021 0.00000 -0.00755 -0.00757 -1.59808 D8 1.19606 -0.00015 0.00000 -0.00736 -0.00739 1.18867 D9 0.43191 -0.00010 0.00000 -0.00465 -0.00468 0.42722 D10 1.15771 -0.00002 0.00000 0.01277 0.01278 1.17049 D11 -3.00536 -0.00016 0.00000 0.01158 0.01158 -2.99378 D12 -0.98464 -0.00018 0.00000 0.01155 0.01153 -0.97311 D13 -3.10766 0.00015 0.00000 0.01552 0.01551 -3.09214 D14 -0.98754 0.00000 0.00000 0.01433 0.01431 -0.97323 D15 1.03317 -0.00002 0.00000 0.01429 0.01427 1.04744 D16 -0.96217 0.00010 0.00000 0.01425 0.01426 -0.94791 D17 1.15795 -0.00005 0.00000 0.01306 0.01306 1.17101 D18 -3.10452 -0.00007 0.00000 0.01302 0.01302 -3.09150 D19 0.63075 -0.00032 0.00000 -0.01006 -0.01007 0.62068 D20 -3.10873 -0.00019 0.00000 0.00648 0.00649 -3.10224 D21 -1.19683 -0.00017 0.00000 -0.00280 -0.00279 -1.19962 D22 -2.86668 -0.00022 0.00000 -0.00905 -0.00906 -2.87575 D23 -0.32298 -0.00010 0.00000 0.00750 0.00750 -0.31548 D24 1.58893 -0.00007 0.00000 -0.00179 -0.00178 1.58714 D25 1.39553 -0.00032 0.00000 -0.01150 -0.01151 1.38402 D26 -2.34395 -0.00020 0.00000 0.00504 0.00505 -2.33891 D27 -0.43205 -0.00017 0.00000 -0.00425 -0.00423 -0.43628 D28 3.14046 -0.00008 0.00000 0.00915 0.00915 -3.13358 D29 1.21725 0.00005 0.00000 0.01339 0.01338 1.23063 D30 -0.70375 -0.00002 0.00000 0.01259 0.01256 -0.69119 D31 -1.22290 0.00004 0.00000 0.01170 0.01171 -1.21119 D32 3.13708 0.00017 0.00000 0.01594 0.01595 -3.13016 D33 1.21608 0.00010 0.00000 0.01514 0.01512 1.23120 D34 0.70101 -0.00013 0.00000 0.00760 0.00761 0.70862 D35 -1.22220 0.00001 0.00000 0.01184 0.01185 -1.21035 D36 3.13999 -0.00007 0.00000 0.01104 0.01102 -3.13218 D37 2.30028 0.00011 0.00000 -0.00727 -0.00725 2.29303 D38 -1.41222 0.00028 0.00000 0.00992 0.00993 -1.40229 D39 -1.15272 -0.00015 0.00000 0.00618 0.00617 -1.14655 D40 3.10726 0.00013 0.00000 0.00954 0.00954 3.11679 D41 0.96104 0.00001 0.00000 0.01040 0.01040 0.97144 D42 3.01785 -0.00041 0.00000 0.00000 -0.00001 3.01784 D43 0.99464 -0.00013 0.00000 0.00336 0.00336 0.99800 D44 -1.15158 -0.00025 0.00000 0.00422 0.00422 -1.14735 D45 2.14275 -0.00039 0.00000 0.00111 0.00110 2.14384 D46 -0.43189 -0.00021 0.00000 -0.00428 -0.00428 -0.43616 D47 1.58870 -0.00015 0.00000 -0.00041 -0.00041 1.58829 D48 -1.19736 -0.00021 0.00000 -0.00198 -0.00197 -1.19933 D49 -0.41580 0.00006 0.00000 -0.00534 -0.00533 -0.42113 D50 1.60479 0.00011 0.00000 -0.00146 -0.00146 1.60333 D51 -1.18127 0.00006 0.00000 -0.00304 -0.00303 -1.18430 D52 1.39434 -0.00025 0.00000 -0.01318 -0.01320 1.38114 D53 -2.86826 -0.00019 0.00000 -0.00930 -0.00933 -2.87759 D54 0.62886 -0.00025 0.00000 -0.01088 -0.01089 0.61797 D55 -2.34378 -0.00011 0.00000 -0.00316 -0.00315 -2.34693 D56 -0.32320 -0.00006 0.00000 0.00072 0.00072 -0.32247 D57 -3.10925 -0.00011 0.00000 -0.00085 -0.00084 -3.11010 D58 0.43188 -0.00015 0.00000 -0.00495 -0.00498 0.42690 D59 -1.38488 0.00002 0.00000 -0.00575 -0.00576 -1.39064 D60 2.33335 0.00006 0.00000 0.00568 0.00565 2.33901 D61 1.19672 -0.00021 0.00000 -0.00866 -0.00869 1.18803 D62 -0.62004 -0.00004 0.00000 -0.00947 -0.00947 -0.62951 D63 3.09819 0.00000 0.00000 0.00196 0.00194 3.10014 D64 -1.58984 -0.00024 0.00000 -0.00971 -0.00973 -1.59958 D65 2.87658 -0.00007 0.00000 -0.01052 -0.01051 2.86607 D66 0.31163 -0.00004 0.00000 0.00091 0.00090 0.31253 Item Value Threshold Converged? Maximum Force 0.001006 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.030494 0.001800 NO RMS Displacement 0.007144 0.001200 NO Predicted change in Energy=-2.661277D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.526999 -2.513176 -0.025579 2 1 0 1.529916 -2.608836 -1.095409 3 1 0 2.504215 -2.577022 0.420170 4 6 0 0.432243 -2.983925 0.688515 5 1 0 0.537956 -3.121032 1.750330 6 6 0 -0.850333 -2.872708 0.164390 7 1 0 -0.990241 -2.983815 -0.894856 8 1 0 -1.684950 -3.211745 0.753067 9 6 0 -1.148904 -0.877206 0.225419 10 1 0 -1.138681 -0.788215 1.295978 11 1 0 -2.132443 -0.807644 -0.206477 12 6 0 -0.060289 -0.405918 -0.498852 13 1 0 -0.176309 -0.269741 -1.559773 14 6 0 1.227178 -0.513863 0.012078 15 1 0 1.379339 -0.392917 1.068441 16 1 0 2.053587 -0.175229 -0.588145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074103 0.000000 3 H 1.075974 1.802013 0.000000 4 C 1.389253 2.127901 2.128531 0.000000 5 H 2.121685 3.056887 2.435456 1.075837 0.000000 6 C 2.411858 2.705976 3.377255 1.389992 2.122315 7 H 2.704374 2.555782 3.755795 2.128503 3.057978 8 H 3.378002 3.757090 4.250035 2.130393 2.438047 9 C 3.146403 3.452420 4.033929 2.674462 3.194622 10 H 3.439164 4.019303 4.151814 2.767301 2.908536 11 H 4.041420 4.177005 5.002198 3.480636 4.038799 12 C 2.680300 2.781633 3.483530 2.880720 3.576110 13 H 3.207493 2.932269 4.053262 3.576581 4.426829 14 C 2.022020 2.388951 2.460486 2.681547 3.208408 15 H 2.390435 3.100841 2.540849 2.784718 2.935219 16 H 2.461660 2.540470 2.643553 3.485310 4.055041 6 7 8 9 10 6 C 0.000000 7 H 1.074207 0.000000 8 H 1.076137 1.802837 0.000000 9 C 2.018638 2.391233 2.452719 0.000000 10 H 2.389298 3.105229 2.542963 1.074300 0.000000 11 H 2.458829 2.552296 2.626914 1.076440 1.801476 12 C 2.673783 2.768968 3.475556 1.389879 2.128496 13 H 3.194133 2.910464 4.034924 2.121760 3.057824 14 C 3.146968 3.440951 4.038332 2.413152 2.705727 15 H 3.455157 4.022710 4.175538 2.708733 2.558995 16 H 4.034285 4.152965 4.999594 3.377959 3.757159 11 12 13 14 15 11 H 0.000000 12 C 2.130889 0.000000 13 H 2.438690 1.075898 0.000000 14 C 3.379516 1.389343 2.121341 0.000000 15 H 3.758993 2.128170 3.056587 1.074097 0.000000 16 H 4.250702 2.128301 2.434221 1.076053 1.801742 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 -0.978369 -1.207276 -0.251811 2 1 0 -0.824398 -1.285310 -1.311952 3 1 0 -1.303130 -2.123325 0.209822 4 6 0 -1.413906 0.001256 0.277133 5 1 0 -1.807175 0.006301 1.278502 6 6 0 -0.975383 1.204553 -0.263099 7 1 0 -0.815141 1.270431 -1.323242 8 1 0 -1.298574 2.126650 0.187851 9 6 0 0.973676 1.206236 0.262320 10 1 0 0.810977 1.272378 1.322166 11 1 0 1.301773 2.128821 -0.184798 12 6 0 1.413085 0.002824 -0.276644 13 1 0 1.806953 0.008147 -1.277842 14 6 0 0.979930 -1.206884 0.251805 15 1 0 0.827770 -1.286543 1.312081 16 1 0 1.306743 -2.121799 -0.210812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907479 4.0317356 2.4707989 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 231.7300194434 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000040 0.000929 -0.000436 Ang= -0.12 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.619306265 A.U. after 10 cycles NFock= 10 Conv=0.88D-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 0.000001021 -0.000498083 0.000116918 2 1 -0.000000663 -0.000222262 -0.000019171 3 1 0.000155163 0.000218918 -0.000223413 4 6 -0.000116105 0.000473112 -0.000853454 5 1 -0.000052631 -0.000013696 -0.000046582 6 6 -0.000147363 0.000528207 0.000699561 7 1 -0.000010806 -0.000312268 0.000110049 8 1 0.000028137 -0.000236763 -0.000283450 9 6 -0.000026916 -0.000198472 -0.000247977 10 1 0.000039272 0.000389196 -0.000110700 11 1 0.000298346 -0.000263404 0.000036641 12 6 0.000216777 -0.000181156 0.000583444 13 1 -0.000056024 0.000047045 0.000066875 14 6 -0.000436049 0.000460182 -0.000061611 15 1 -0.000106805 0.000065038 0.000060340 16 1 0.000214646 -0.000255595 0.000172530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000853454 RMS 0.000283729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000304271 RMS 0.000108949 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 8 9 10 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06959 0.00115 0.00752 0.01114 0.01331 Eigenvalues --- 0.01446 0.01722 0.01846 0.02009 0.02366 Eigenvalues --- 0.02585 0.03011 0.03485 0.03698 0.03971 Eigenvalues --- 0.04768 0.05219 0.05655 0.05988 0.06192 Eigenvalues --- 0.06423 0.07007 0.07374 0.08001 0.08561 Eigenvalues --- 0.09105 0.09737 0.13044 0.29753 0.33849 Eigenvalues --- 0.37303 0.38751 0.39069 0.39298 0.39669 Eigenvalues --- 0.39838 0.39871 0.40004 0.40289 0.40411 Eigenvalues --- 0.42425 0.48659 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R12 D20 1 -0.50712 0.39926 0.26464 0.20228 0.16256 R3 R15 D23 R6 R17 1 0.16065 -0.15481 0.14309 -0.14248 0.14054 RFO step: Lambda0=1.189580487D-06 Lambda=-4.27913988D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01260687 RMS(Int)= 0.00011315 Iteration 2 RMS(Cart)= 0.00009970 RMS(Int)= 0.00004577 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02976 0.00004 0.00000 0.00010 0.00010 2.02986 R2 2.03330 0.00004 0.00000 0.00009 0.00009 2.03339 R3 2.62531 -0.00007 0.00000 -0.00086 -0.00081 2.62449 R4 3.82106 0.00024 0.00000 -0.00152 -0.00147 3.81959 R5 2.03304 -0.00005 0.00000 0.00008 0.00008 2.03312 R6 2.62670 -0.00024 0.00000 0.00085 0.00089 2.62759 R7 5.44377 -0.00030 0.00000 -0.00096 -0.00105 5.44272 R8 2.02996 -0.00007 0.00000 0.00023 0.00023 2.03019 R9 2.03360 -0.00015 0.00000 0.00032 0.00034 2.03394 R10 3.81467 -0.00003 0.00000 0.00009 0.00000 3.81467 R11 4.63497 0.00013 0.00000 0.00908 0.00907 4.64404 R12 4.96415 -0.00013 0.00000 0.03014 0.03019 4.99434 R13 2.03013 -0.00008 0.00000 -0.00001 -0.00001 2.03012 R14 2.03418 -0.00023 0.00000 -0.00024 -0.00023 2.03395 R15 2.62649 -0.00026 0.00000 0.00093 0.00095 2.62744 R16 2.03315 -0.00005 0.00000 -0.00002 -0.00002 2.03313 R17 2.62548 -0.00020 0.00000 -0.00092 -0.00088 2.62460 R18 2.02975 0.00005 0.00000 -0.00003 -0.00003 2.02972 R19 2.03345 -0.00001 0.00000 -0.00010 -0.00010 2.03335 A1 1.98764 -0.00010 0.00000 -0.00054 -0.00056 1.98708 A2 2.07594 -0.00004 0.00000 0.00123 0.00124 2.07718 A3 1.67801 0.00018 0.00000 0.00218 0.00218 1.68019 A4 2.07446 0.00017 0.00000 0.00346 0.00344 2.07790 A5 1.75750 -0.00005 0.00000 -0.00302 -0.00293 1.75457 A6 1.78097 -0.00018 0.00000 -0.00641 -0.00650 1.77447 A7 2.06356 -0.00005 0.00000 -0.00156 -0.00153 2.06204 A8 2.10156 0.00023 0.00000 0.00116 0.00108 2.10264 A9 1.18059 0.00013 0.00000 -0.00309 -0.00312 1.17747 A10 2.06351 -0.00016 0.00000 0.00109 0.00112 2.06463 A11 2.13845 -0.00011 0.00000 0.00086 0.00084 2.13929 A12 1.17582 0.00012 0.00000 0.00457 0.00453 1.18035 A13 2.07570 -0.00009 0.00000 -0.00131 -0.00129 2.07441 A14 2.07620 0.00013 0.00000 -0.00070 -0.00069 2.07550 A15 1.77641 -0.00008 0.00000 0.00472 0.00463 1.78104 A16 1.98866 -0.00013 0.00000 -0.00216 -0.00219 1.98647 A17 1.68383 0.00009 0.00000 -0.00281 -0.00283 1.68100 A18 1.20679 -0.00011 0.00000 -0.01130 -0.01133 1.19546 A19 1.68163 0.00010 0.00000 -0.00213 -0.00217 1.67946 A20 1.75880 -0.00011 0.00000 0.00283 0.00287 1.76166 A21 1.77583 0.00012 0.00000 0.00540 0.00535 1.78117 A22 1.43694 0.00018 0.00000 -0.00932 -0.00926 1.42768 A23 2.22186 0.00006 0.00000 0.00376 0.00359 2.22545 A24 1.98578 0.00008 0.00000 0.00043 0.00043 1.98620 A25 2.07573 -0.00019 0.00000 0.00040 0.00043 2.07616 A26 2.07676 0.00005 0.00000 -0.00428 -0.00429 2.07247 A27 1.17632 -0.00002 0.00000 0.00404 0.00398 1.18030 A28 2.13903 -0.00005 0.00000 0.00012 0.00009 2.13913 A29 1.18149 0.00003 0.00000 -0.00512 -0.00514 1.17635 A30 2.06270 -0.00004 0.00000 0.00149 0.00152 2.06422 A31 2.10346 -0.00001 0.00000 -0.00074 -0.00083 2.10264 A32 2.06280 0.00005 0.00000 -0.00103 -0.00100 2.06180 A33 1.77969 0.00000 0.00000 -0.00365 -0.00376 1.77593 A34 1.67966 0.00007 0.00000 0.00341 0.00342 1.68308 A35 1.75880 -0.00019 0.00000 -0.00287 -0.00279 1.75601 A36 2.07625 -0.00006 0.00000 -0.00029 -0.00026 2.07599 A37 2.07385 0.00016 0.00000 0.00128 0.00128 2.07513 A38 1.98707 -0.00005 0.00000 0.00086 0.00085 1.98792 D1 2.86885 -0.00006 0.00000 0.00948 0.00950 2.87835 D2 -0.62759 -0.00003 0.00000 0.01185 0.01183 -0.61576 D3 -1.38903 -0.00012 0.00000 0.00955 0.00954 -1.37949 D4 0.31354 -0.00008 0.00000 0.00208 0.00207 0.31562 D5 3.10030 -0.00006 0.00000 0.00445 0.00440 3.10469 D6 2.33885 -0.00015 0.00000 0.00215 0.00211 2.34096 D7 -1.59808 0.00003 0.00000 0.00853 0.00850 -1.58958 D8 1.18867 0.00006 0.00000 0.01090 0.01082 1.19949 D9 0.42722 -0.00004 0.00000 0.00860 0.00854 0.43576 D10 1.17049 -0.00002 0.00000 -0.02337 -0.02337 1.14711 D11 -2.99378 -0.00006 0.00000 -0.02354 -0.02355 -3.01733 D12 -0.97311 -0.00013 0.00000 -0.02235 -0.02237 -0.99548 D13 -3.09214 -0.00009 0.00000 -0.02400 -0.02400 -3.11615 D14 -0.97323 -0.00013 0.00000 -0.02416 -0.02418 -0.99741 D15 1.04744 -0.00020 0.00000 -0.02298 -0.02300 1.02445 D16 -0.94791 0.00001 0.00000 -0.02370 -0.02370 -0.97161 D17 1.17101 -0.00003 0.00000 -0.02387 -0.02388 1.14713 D18 -3.09150 -0.00010 0.00000 -0.02269 -0.02269 -3.11420 D19 0.62068 0.00005 0.00000 0.00862 0.00862 0.62930 D20 -3.10224 -0.00017 0.00000 0.00020 0.00025 -3.10199 D21 -1.19962 0.00002 0.00000 0.00950 0.00958 -1.19003 D22 -2.87575 0.00010 0.00000 0.01047 0.01042 -2.86532 D23 -0.31548 -0.00012 0.00000 0.00204 0.00206 -0.31343 D24 1.58714 0.00007 0.00000 0.01135 0.01139 1.59853 D25 1.38402 0.00014 0.00000 0.00789 0.00788 1.39190 D26 -2.33891 -0.00007 0.00000 -0.00053 -0.00049 -2.33939 D27 -0.43628 0.00011 0.00000 0.00877 0.00884 -0.42744 D28 -3.13358 -0.00003 0.00000 -0.01855 -0.01855 3.13106 D29 1.23063 0.00002 0.00000 -0.02244 -0.02247 1.20817 D30 -0.69119 -0.00007 0.00000 -0.01847 -0.01853 -0.70972 D31 -1.21119 0.00000 0.00000 -0.02223 -0.02221 -1.23340 D32 -3.13016 0.00004 0.00000 -0.02613 -0.02613 3.12689 D33 1.23120 -0.00004 0.00000 -0.02216 -0.02219 1.20901 D34 0.70862 -0.00010 0.00000 -0.01869 -0.01865 0.68997 D35 -1.21035 -0.00006 0.00000 -0.02259 -0.02257 -1.23292 D36 -3.13218 -0.00015 0.00000 -0.01861 -0.01863 3.13238 D37 2.29303 0.00003 0.00000 0.01342 0.01328 2.30632 D38 -1.40229 -0.00017 0.00000 0.00564 0.00558 -1.39671 D39 -1.14655 -0.00003 0.00000 -0.02503 -0.02504 -1.17158 D40 3.11679 -0.00011 0.00000 -0.02552 -0.02552 3.09127 D41 0.97144 -0.00017 0.00000 -0.02388 -0.02389 0.94755 D42 3.01784 0.00006 0.00000 -0.02399 -0.02399 2.99386 D43 0.99800 -0.00003 0.00000 -0.02448 -0.02447 0.97353 D44 -1.14735 -0.00009 0.00000 -0.02285 -0.02284 -1.17019 D45 2.14384 0.00001 0.00000 -0.01961 -0.01952 2.12432 D46 -0.43616 0.00006 0.00000 0.00861 0.00868 -0.42749 D47 1.58829 0.00000 0.00000 0.01004 0.01006 1.59835 D48 -1.19933 0.00001 0.00000 0.01113 0.01119 -1.18814 D49 -0.42113 0.00006 0.00000 0.02002 0.02005 -0.40107 D50 1.60333 0.00000 0.00000 0.02145 0.02143 1.62476 D51 -1.18430 0.00001 0.00000 0.02254 0.02257 -1.16173 D52 1.38114 0.00018 0.00000 0.00956 0.00957 1.39071 D53 -2.87759 0.00013 0.00000 0.01099 0.01095 -2.86664 D54 0.61797 0.00013 0.00000 0.01208 0.01209 0.63006 D55 -2.34693 0.00009 0.00000 0.00338 0.00346 -2.34347 D56 -0.32247 0.00003 0.00000 0.00481 0.00484 -0.31763 D57 -3.11010 0.00004 0.00000 0.00590 0.00598 -3.10412 D58 0.42690 0.00002 0.00000 0.00925 0.00920 0.43610 D59 -1.39064 -0.00005 0.00000 0.00755 0.00754 -1.38310 D60 2.33901 -0.00014 0.00000 0.00389 0.00386 2.34287 D61 1.18803 0.00005 0.00000 0.01035 0.01028 1.19831 D62 -0.62951 -0.00001 0.00000 0.00865 0.00863 -0.62089 D63 3.10014 -0.00010 0.00000 0.00499 0.00494 3.10508 D64 -1.59958 0.00008 0.00000 0.01094 0.01091 -1.58866 D65 2.86607 0.00001 0.00000 0.00924 0.00926 2.87533 D66 0.31253 -0.00008 0.00000 0.00558 0.00558 0.31811 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.047828 0.001800 NO RMS Displacement 0.012622 0.001200 NO Predicted change in Energy=-2.128001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.524952 -2.513600 -0.036907 2 1 0 1.514287 -2.601373 -1.107419 3 1 0 2.508236 -2.578709 0.395224 4 6 0 0.437137 -2.982249 0.688250 5 1 0 0.554902 -3.118300 1.748977 6 6 0 -0.851214 -2.872744 0.176832 7 1 0 -1.001677 -2.994826 -0.879882 8 1 0 -1.679330 -3.210542 0.775639 9 6 0 -1.151288 -0.876894 0.214696 10 1 0 -1.155862 -0.780038 1.284607 11 1 0 -2.128263 -0.808790 -0.231787 12 6 0 -0.055507 -0.404931 -0.499217 13 1 0 -0.160119 -0.267060 -1.561095 14 6 0 1.226435 -0.515442 0.023657 15 1 0 1.367205 -0.404776 1.082707 16 1 0 2.059392 -0.172716 -0.564985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074157 0.000000 3 H 1.076023 1.801773 0.000000 4 C 1.388822 2.128320 2.130296 0.000000 5 H 2.120387 3.057226 2.437072 1.075881 0.000000 6 C 2.412640 2.705280 3.379357 1.390463 2.123465 7 H 2.706666 2.556689 3.757465 2.128234 3.057627 8 H 3.378369 3.757151 4.252016 2.130536 2.438788 9 C 3.147121 3.439056 4.039912 2.679528 3.207648 10 H 3.455198 4.021037 4.177539 2.782628 2.934249 11 H 4.036128 4.153102 5.002287 3.485924 4.056677 12 C 2.675456 2.767403 3.478234 2.880164 3.576220 13 H 3.195239 2.908346 4.036214 3.576104 4.426895 14 C 2.021241 2.390250 2.457264 2.673913 3.194144 15 H 2.392814 3.105370 2.549622 2.768392 2.909805 16 H 2.458502 2.547498 2.629119 3.477900 4.036629 6 7 8 9 10 6 C 0.000000 7 H 1.074331 0.000000 8 H 1.076315 1.801803 0.000000 9 C 2.018637 2.388749 2.457519 0.000000 10 H 2.387340 3.100656 2.537797 1.074295 0.000000 11 H 2.461245 2.543222 2.642889 1.076319 1.801621 12 C 2.679606 2.783469 3.483319 1.390381 2.129205 13 H 3.207426 2.934788 4.053691 2.123145 3.058213 14 C 3.145943 3.453724 4.033920 2.412615 2.708384 15 H 3.439892 4.021407 4.153070 2.705392 2.558799 16 H 4.038820 4.175358 5.000370 3.378200 3.758681 11 12 13 14 15 11 H 0.000000 12 C 2.128600 0.000000 13 H 2.436005 1.075888 0.000000 14 C 3.377173 1.388879 2.120298 0.000000 15 H 3.756250 2.127579 3.056365 1.074081 0.000000 16 H 4.248772 2.128625 2.434618 1.076001 1.802182 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 -0.983178 -1.199842 -0.262841 2 1 0 -0.819571 -1.267093 -1.322333 3 1 0 -1.312701 -2.120664 0.185853 4 6 0 -1.413060 0.005305 0.277205 5 1 0 -1.807167 0.000985 1.278295 6 6 0 -0.970702 1.212741 -0.251762 7 1 0 -0.819270 1.289577 -1.312588 8 1 0 -1.290524 2.131229 0.209265 9 6 0 0.984200 1.202112 0.251372 10 1 0 0.832035 1.282903 1.311763 11 1 0 1.318810 2.115036 -0.210224 12 6 0 1.413314 -0.010429 -0.276608 13 1 0 1.807183 -0.019434 -1.277768 14 6 0 0.968455 -1.210423 0.262927 15 1 0 0.807203 -1.275751 1.322824 16 1 0 1.289837 -2.133573 -0.186834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5904169 4.0328250 2.4710765 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 231.7364631308 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= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000091 0.000015 0.003099 Ang= 0.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.619306771 A.U. after 10 cycles NFock= 10 Conv=0.94D-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 -0.000006213 -0.000185094 0.000282844 2 1 -0.000029047 -0.000342128 0.000071780 3 1 -0.000043338 0.000011190 -0.000000539 4 6 -0.000110057 0.000026200 -0.000628385 5 1 -0.000179682 0.000001599 -0.000048437 6 6 0.000009590 0.000459954 -0.000061270 7 1 0.000083305 -0.000205616 0.000077942 8 1 0.000105537 0.000096647 -0.000202257 9 6 0.000020469 -0.000126698 -0.000205620 10 1 0.000131221 0.000346940 -0.000092340 11 1 0.000012642 -0.000438124 0.000285789 12 6 0.000223514 -0.000418910 0.000780472 13 1 -0.000201267 0.000022444 0.000089276 14 6 -0.000256371 0.000832418 -0.000497967 15 1 0.000033865 0.000075761 0.000002183 16 1 0.000205832 -0.000156583 0.000146530 ------------------------------------------------------------------- Cartesian Forces: Max 0.000832418 RMS 0.000269174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000470972 RMS 0.000108337 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 8 9 10 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06995 0.00383 0.00693 0.01002 0.01323 Eigenvalues --- 0.01452 0.01800 0.01839 0.01996 0.02439 Eigenvalues --- 0.02580 0.03041 0.03573 0.03691 0.04137 Eigenvalues --- 0.04773 0.05200 0.05682 0.05991 0.06258 Eigenvalues --- 0.06527 0.07037 0.07391 0.08215 0.08587 Eigenvalues --- 0.09125 0.09763 0.13036 0.29813 0.33814 Eigenvalues --- 0.37271 0.38746 0.39069 0.39294 0.39669 Eigenvalues --- 0.39839 0.39874 0.40002 0.40291 0.40412 Eigenvalues --- 0.42468 0.48685 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R12 R3 1 -0.50315 0.40365 0.26935 0.18910 0.16029 R15 D20 R6 D23 R17 1 -0.15649 0.15620 -0.14345 0.13948 0.13922 RFO step: Lambda0=2.391395695D-06 Lambda=-3.62521457D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00628541 RMS(Int)= 0.00003086 Iteration 2 RMS(Cart)= 0.00002527 RMS(Int)= 0.00001325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02986 -0.00004 0.00000 0.00009 0.00009 2.02995 R2 2.03339 -0.00004 0.00000 -0.00011 -0.00011 2.03328 R3 2.62449 -0.00026 0.00000 0.00065 0.00066 2.62515 R4 3.81959 0.00047 0.00000 -0.00017 -0.00016 3.81943 R5 2.03312 -0.00007 0.00000 -0.00005 -0.00005 2.03307 R6 2.62759 -0.00029 0.00000 -0.00216 -0.00215 2.62545 R7 5.44272 -0.00021 0.00000 -0.00172 -0.00175 5.44098 R8 2.03019 -0.00006 0.00000 -0.00018 -0.00018 2.03001 R9 2.03394 -0.00012 0.00000 -0.00047 -0.00047 2.03347 R10 3.81467 -0.00005 0.00000 0.00353 0.00351 3.81818 R11 4.64404 0.00002 0.00000 -0.00001 -0.00001 4.64403 R12 4.99434 -0.00027 0.00000 -0.01928 -0.01927 4.97507 R13 2.03012 -0.00006 0.00000 -0.00006 -0.00006 2.03007 R14 2.03395 -0.00004 0.00000 -0.00063 -0.00062 2.03332 R15 2.62744 -0.00018 0.00000 -0.00218 -0.00217 2.62527 R16 2.03313 -0.00007 0.00000 -0.00003 -0.00003 2.03310 R17 2.62460 -0.00013 0.00000 0.00023 0.00024 2.62484 R18 2.02972 0.00001 0.00000 0.00028 0.00028 2.03000 R19 2.03335 0.00003 0.00000 -0.00002 -0.00002 2.03333 A1 1.98708 0.00002 0.00000 -0.00039 -0.00040 1.98668 A2 2.07718 -0.00016 0.00000 -0.00298 -0.00299 2.07419 A3 1.68019 0.00015 0.00000 0.00324 0.00324 1.68343 A4 2.07790 0.00005 0.00000 -0.00065 -0.00066 2.07724 A5 1.75457 0.00000 0.00000 0.00058 0.00060 1.75518 A6 1.77447 0.00001 0.00000 0.00340 0.00338 1.77784 A7 2.06204 -0.00002 0.00000 0.00064 0.00065 2.06269 A8 2.10264 0.00011 0.00000 0.00094 0.00092 2.10356 A9 1.17747 0.00009 0.00000 0.00172 0.00171 1.17918 A10 2.06463 -0.00008 0.00000 -0.00197 -0.00196 2.06267 A11 2.13929 -0.00008 0.00000 -0.00133 -0.00134 2.13795 A12 1.18035 0.00004 0.00000 -0.00100 -0.00101 1.17934 A13 2.07441 0.00001 0.00000 0.00048 0.00049 2.07489 A14 2.07550 -0.00009 0.00000 0.00075 0.00075 2.07625 A15 1.78104 0.00000 0.00000 -0.00323 -0.00325 1.77780 A16 1.98647 0.00000 0.00000 -0.00005 -0.00006 1.98641 A17 1.68100 0.00008 0.00000 0.00310 0.00309 1.68410 A18 1.19546 -0.00003 0.00000 0.00492 0.00491 1.20036 A19 1.67946 0.00015 0.00000 0.00508 0.00508 1.68454 A20 1.76166 -0.00015 0.00000 -0.00638 -0.00637 1.75530 A21 1.78117 0.00002 0.00000 -0.00307 -0.00308 1.77810 A22 1.42768 0.00018 0.00000 0.00873 0.00874 1.43642 A23 2.22545 -0.00002 0.00000 -0.00276 -0.00280 2.22264 A24 1.98620 -0.00002 0.00000 -0.00001 0.00000 1.98620 A25 2.07616 -0.00020 0.00000 -0.00213 -0.00212 2.07403 A26 2.07247 0.00020 0.00000 0.00461 0.00458 2.07706 A27 1.18030 -0.00002 0.00000 -0.00112 -0.00113 1.17917 A28 2.13913 -0.00009 0.00000 -0.00153 -0.00155 2.13758 A29 1.17635 0.00017 0.00000 0.00321 0.00320 1.17956 A30 2.06422 -0.00008 0.00000 -0.00187 -0.00186 2.06236 A31 2.10264 0.00012 0.00000 0.00148 0.00146 2.10409 A32 2.06180 -0.00003 0.00000 0.00046 0.00047 2.06227 A33 1.77593 -0.00015 0.00000 0.00156 0.00153 1.77746 A34 1.68308 0.00004 0.00000 0.00056 0.00057 1.68364 A35 1.75601 -0.00001 0.00000 -0.00007 -0.00005 1.75596 A36 2.07599 -0.00007 0.00000 -0.00135 -0.00135 2.07464 A37 2.07513 0.00023 0.00000 0.00173 0.00173 2.07686 A38 1.98792 -0.00010 0.00000 -0.00163 -0.00163 1.98629 D1 2.87835 -0.00013 0.00000 -0.00831 -0.00830 2.87005 D2 -0.61576 -0.00014 0.00000 -0.00992 -0.00992 -0.62568 D3 -1.37949 -0.00019 0.00000 -0.00930 -0.00930 -1.38879 D4 0.31562 0.00002 0.00000 -0.00069 -0.00069 0.31493 D5 3.10469 0.00001 0.00000 -0.00230 -0.00231 3.10238 D6 2.34096 -0.00004 0.00000 -0.00168 -0.00169 2.33927 D7 -1.58958 0.00000 0.00000 -0.00337 -0.00338 -1.59296 D8 1.19949 -0.00001 0.00000 -0.00498 -0.00500 1.19449 D9 0.43576 -0.00006 0.00000 -0.00436 -0.00438 0.43138 D10 1.14711 0.00005 0.00000 0.01150 0.01150 1.15861 D11 -3.01733 -0.00005 0.00000 0.01066 0.01066 -3.00668 D12 -0.99548 -0.00015 0.00000 0.00910 0.00910 -0.98638 D13 -3.11615 0.00011 0.00000 0.01206 0.01206 -3.10409 D14 -0.99741 0.00002 0.00000 0.01122 0.01122 -0.98619 D15 1.02445 -0.00008 0.00000 0.00966 0.00966 1.03411 D16 -0.97161 0.00017 0.00000 0.01277 0.01277 -0.95883 D17 1.14713 0.00007 0.00000 0.01193 0.01193 1.15906 D18 -3.11420 -0.00003 0.00000 0.01037 0.01037 -3.10383 D19 0.62930 0.00005 0.00000 -0.00238 -0.00238 0.62692 D20 -3.10199 -0.00010 0.00000 -0.00026 -0.00025 -3.10224 D21 -1.19003 -0.00004 0.00000 -0.00425 -0.00423 -1.19427 D22 -2.86532 0.00006 0.00000 -0.00347 -0.00348 -2.86881 D23 -0.31343 -0.00009 0.00000 -0.00136 -0.00136 -0.31478 D24 1.59853 -0.00003 0.00000 -0.00535 -0.00534 1.59319 D25 1.39190 0.00013 0.00000 -0.00192 -0.00193 1.38997 D26 -2.33939 -0.00002 0.00000 0.00019 0.00020 -2.33919 D27 -0.42744 0.00003 0.00000 -0.00380 -0.00378 -0.43122 D28 3.13106 0.00001 0.00000 0.00995 0.00995 3.14101 D29 1.20817 0.00010 0.00000 0.01247 0.01247 1.22063 D30 -0.70972 0.00003 0.00000 0.00990 0.00988 -0.69984 D31 -1.23340 0.00006 0.00000 0.01191 0.01191 -1.22149 D32 3.12689 0.00014 0.00000 0.01443 0.01443 3.14133 D33 1.20901 0.00007 0.00000 0.01186 0.01185 1.22086 D34 0.68997 -0.00001 0.00000 0.00928 0.00930 0.69927 D35 -1.23292 0.00008 0.00000 0.01181 0.01181 -1.22111 D36 3.13238 0.00000 0.00000 0.00924 0.00923 -3.14157 D37 2.30632 0.00003 0.00000 -0.00625 -0.00630 2.30002 D38 -1.39671 -0.00011 0.00000 -0.00409 -0.00411 -1.40083 D39 -1.17158 0.00013 0.00000 0.01226 0.01226 -1.15932 D40 3.09127 0.00014 0.00000 0.01229 0.01229 3.10357 D41 0.94755 -0.00003 0.00000 0.01083 0.01083 0.95838 D42 2.99386 0.00009 0.00000 0.01162 0.01162 3.00547 D43 0.97353 0.00010 0.00000 0.01164 0.01165 0.98518 D44 -1.17019 -0.00006 0.00000 0.01018 0.01018 -1.16001 D45 2.12432 0.00000 0.00000 0.00788 0.00792 2.13224 D46 -0.42749 0.00004 0.00000 -0.00384 -0.00382 -0.43131 D47 1.59835 -0.00006 0.00000 -0.00569 -0.00569 1.59266 D48 -1.18814 -0.00008 0.00000 -0.00599 -0.00598 -1.19412 D49 -0.40107 0.00009 0.00000 -0.00920 -0.00918 -0.41026 D50 1.62476 0.00000 0.00000 -0.01105 -0.01105 1.61371 D51 -1.16173 -0.00003 0.00000 -0.01136 -0.01134 -1.17307 D52 1.39071 0.00016 0.00000 -0.00044 -0.00043 1.39029 D53 -2.86664 0.00006 0.00000 -0.00228 -0.00229 -2.86893 D54 0.63006 0.00004 0.00000 -0.00259 -0.00259 0.62747 D55 -2.34347 0.00012 0.00000 0.00400 0.00403 -2.33944 D56 -0.31763 0.00003 0.00000 0.00215 0.00217 -0.31547 D57 -3.10412 0.00000 0.00000 0.00185 0.00187 -3.10225 D58 0.43610 -0.00012 0.00000 -0.00475 -0.00477 0.43133 D59 -1.38310 -0.00004 0.00000 -0.00592 -0.00592 -1.38902 D60 2.34287 -0.00013 0.00000 -0.00309 -0.00310 2.33976 D61 1.19831 -0.00007 0.00000 -0.00431 -0.00432 1.19398 D62 -0.62089 0.00000 0.00000 -0.00548 -0.00548 -0.62636 D63 3.10508 -0.00008 0.00000 -0.00265 -0.00266 3.10242 D64 -1.58866 -0.00008 0.00000 -0.00415 -0.00416 -1.59282 D65 2.87533 -0.00001 0.00000 -0.00532 -0.00531 2.87002 D66 0.31811 -0.00009 0.00000 -0.00249 -0.00249 0.31562 Item Value Threshold Converged? Maximum Force 0.000471 0.000450 NO RMS Force 0.000108 0.000300 YES Maximum Displacement 0.024631 0.001800 NO RMS Displacement 0.006287 0.001200 NO Predicted change in Energy=-1.701932D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525933 -2.512599 -0.032062 2 1 0 1.522041 -2.608252 -1.101991 3 1 0 2.506366 -2.576614 0.406524 4 6 0 0.434164 -2.982846 0.686761 5 1 0 0.545282 -3.119514 1.748098 6 6 0 -0.850937 -2.873329 0.170286 7 1 0 -0.996875 -2.991445 -0.887418 8 1 0 -1.681774 -3.212538 0.764060 9 6 0 -1.149797 -0.875690 0.220445 10 1 0 -1.146954 -0.778808 1.290329 11 1 0 -2.129979 -0.811650 -0.218752 12 6 0 -0.057725 -0.405074 -0.497792 13 1 0 -0.168552 -0.268762 -1.559225 14 6 0 1.227146 -0.514289 0.018452 15 1 0 1.372772 -0.396906 1.076271 16 1 0 2.058173 -0.174676 -0.574689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074203 0.000000 3 H 1.075966 1.801531 0.000000 4 C 1.389171 2.126836 2.130158 0.000000 5 H 2.121083 3.055889 2.437296 1.075853 0.000000 6 C 2.412589 2.705547 3.378658 1.389326 2.121209 7 H 2.706564 2.556916 3.757535 2.127437 3.056238 8 H 3.378329 3.756559 4.251205 2.129772 2.436547 9 C 3.146865 3.448090 4.036743 2.677030 3.200275 10 H 3.449504 4.024127 4.166529 2.778851 2.924401 11 H 4.036555 4.164750 5.000176 3.479782 4.043731 12 C 2.677039 2.777537 3.479646 2.879241 3.574328 13 H 3.199736 2.922393 4.042961 3.574069 4.424333 14 C 2.021155 2.393123 2.457679 2.677542 3.200595 15 H 2.393328 3.107597 2.546512 2.778451 2.923814 16 H 2.458375 2.547112 2.633052 3.480586 4.044286 6 7 8 9 10 6 C 0.000000 7 H 1.074237 0.000000 8 H 1.076066 1.801484 0.000000 9 C 2.020494 2.393149 2.457514 0.000000 10 H 2.393563 3.108194 2.546770 1.074266 0.000000 11 H 2.457198 2.546084 2.632693 1.075989 1.801317 12 C 2.677274 2.779051 3.480181 1.389232 2.126847 13 H 3.200098 2.924114 4.043922 2.120950 3.055712 14 C 3.147468 3.450098 4.037115 2.412731 2.706288 15 H 3.449401 4.025287 4.165995 2.706479 2.557478 16 H 4.037405 4.167170 5.000806 3.378570 3.757141 11 12 13 14 15 11 H 0.000000 12 C 2.130118 0.000000 13 H 2.436964 1.075873 0.000000 14 C 3.378606 1.389004 2.120689 0.000000 15 H 3.757441 2.126985 3.055804 1.074228 0.000000 16 H 4.251241 2.129794 2.436487 1.075992 1.801341 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 -0.972956 -1.209704 -0.256678 2 1 0 -0.819072 -1.280624 -1.317434 3 1 0 -1.293224 -2.130481 0.198625 4 6 0 -1.412666 -0.005142 0.277628 5 1 0 -1.804910 -0.006698 1.279428 6 6 0 -0.981670 1.202869 -0.256393 7 1 0 -0.829205 1.276272 -1.317220 8 1 0 -1.309096 2.120694 0.200015 9 6 0 0.972684 1.209822 0.256292 10 1 0 0.820160 1.281593 1.317251 11 1 0 1.293076 2.130298 -0.199586 12 6 0 1.412565 0.004956 -0.277343 13 1 0 1.804443 0.006269 -1.279307 14 6 0 0.981949 -1.202891 0.256516 15 1 0 0.828805 -1.275870 1.317265 16 1 0 1.309587 -2.120911 -0.199173 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5902694 4.0323937 2.4707644 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 231.7407853702 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000109 -0.000519 -0.004641 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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) = -231.619321472 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000058198 -0.000133662 -0.000031778 2 1 0.000037838 0.000104161 -0.000047834 3 1 0.000006968 -0.000001468 0.000007607 4 6 0.000137049 0.000069250 0.000118723 5 1 -0.000016661 0.000045027 0.000013136 6 6 -0.000075300 0.000064529 0.000095304 7 1 0.000004466 0.000102988 -0.000024995 8 1 -0.000001675 0.000028752 -0.000059220 9 6 -0.000043162 -0.000049894 0.000184266 10 1 -0.000006748 -0.000161272 0.000031272 11 1 0.000007700 0.000013217 -0.000024500 12 6 -0.000038645 -0.000032610 -0.000413020 13 1 -0.000002741 -0.000022248 -0.000019450 14 6 0.000006988 0.000152303 0.000148098 15 1 0.000026361 -0.000116424 0.000038372 16 1 0.000015758 -0.000062650 -0.000015982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000413020 RMS 0.000093220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124316 RMS 0.000036236 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 8 9 10 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 --- -0.06494 0.00320 0.00707 0.01014 0.01371 Eigenvalues --- 0.01461 0.01809 0.01838 0.01983 0.02423 Eigenvalues --- 0.02580 0.03055 0.03599 0.03685 0.04377 Eigenvalues --- 0.04788 0.05208 0.05684 0.05991 0.06239 Eigenvalues --- 0.06517 0.07026 0.07399 0.08181 0.08669 Eigenvalues --- 0.09265 0.09760 0.13117 0.29843 0.33858 Eigenvalues --- 0.37310 0.38750 0.39070 0.39298 0.39677 Eigenvalues --- 0.39840 0.39880 0.40004 0.40292 0.40413 Eigenvalues --- 0.42510 0.48775 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R12 R3 1 0.50358 -0.40847 -0.28396 -0.19949 -0.15882 R15 R6 D20 R17 D23 1 0.15461 0.14580 -0.14555 -0.14354 -0.12902 RFO step: Lambda0=1.039256928D-07 Lambda=-2.81653719D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108070 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02995 0.00004 0.00000 0.00009 0.00009 2.03004 R2 2.03328 0.00001 0.00000 0.00006 0.00006 2.03334 R3 2.62515 -0.00002 0.00000 0.00024 0.00024 2.62539 R4 3.81943 -0.00007 0.00000 -0.00116 -0.00116 3.81827 R5 2.03307 0.00001 0.00000 -0.00001 -0.00001 2.03306 R6 2.62545 0.00006 0.00000 -0.00024 -0.00024 2.62520 R7 5.44098 0.00002 0.00000 0.00051 0.00051 5.44149 R8 2.03001 0.00001 0.00000 -0.00001 -0.00001 2.03000 R9 2.03347 0.00000 0.00000 -0.00011 -0.00011 2.03336 R10 3.81818 -0.00009 0.00000 0.00035 0.00035 3.81853 R11 4.64403 -0.00007 0.00000 -0.00085 -0.00085 4.64318 R12 4.97507 -0.00003 0.00000 -0.00415 -0.00415 4.97092 R13 2.03007 0.00002 0.00000 -0.00008 -0.00008 2.02999 R14 2.03332 0.00001 0.00000 -0.00013 -0.00013 2.03320 R15 2.62527 0.00012 0.00000 -0.00002 -0.00002 2.62525 R16 2.03310 0.00002 0.00000 -0.00005 -0.00005 2.03305 R17 2.62484 0.00011 0.00000 0.00065 0.00065 2.62548 R18 2.03000 0.00003 0.00000 0.00003 0.00003 2.03002 R19 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 A1 1.98668 -0.00002 0.00000 -0.00043 -0.00043 1.98626 A2 2.07419 0.00007 0.00000 0.00085 0.00085 2.07504 A3 1.68343 -0.00004 0.00000 -0.00114 -0.00114 1.68229 A4 2.07724 -0.00002 0.00000 -0.00005 -0.00005 2.07719 A5 1.75518 0.00000 0.00000 0.00019 0.00019 1.75537 A6 1.77784 -0.00002 0.00000 0.00023 0.00023 1.77808 A7 2.06269 0.00000 0.00000 0.00041 0.00041 2.06310 A8 2.10356 0.00001 0.00000 -0.00046 -0.00047 2.10309 A9 1.17918 0.00002 0.00000 -0.00007 -0.00007 1.17911 A10 2.06267 -0.00001 0.00000 0.00003 0.00003 2.06270 A11 2.13795 0.00002 0.00000 0.00026 0.00026 2.13822 A12 1.17934 -0.00001 0.00000 -0.00044 -0.00044 1.17890 A13 2.07489 0.00000 0.00000 0.00010 0.00010 2.07500 A14 2.07625 0.00001 0.00000 0.00114 0.00114 2.07739 A15 1.77780 0.00001 0.00000 -0.00042 -0.00042 1.77738 A16 1.98641 0.00000 0.00000 0.00002 0.00002 1.98644 A17 1.68410 -0.00002 0.00000 -0.00124 -0.00124 1.68285 A18 1.20036 -0.00001 0.00000 0.00143 0.00142 1.20179 A19 1.68454 -0.00006 0.00000 -0.00215 -0.00215 1.68239 A20 1.75530 0.00002 0.00000 -0.00069 -0.00069 1.75460 A21 1.77810 0.00000 0.00000 -0.00052 -0.00052 1.77758 A22 1.43642 -0.00006 0.00000 -0.00109 -0.00109 1.43533 A23 2.22264 0.00000 0.00000 -0.00033 -0.00033 2.22231 A24 1.98620 0.00000 0.00000 0.00054 0.00054 1.98674 A25 2.07403 0.00007 0.00000 0.00122 0.00122 2.07525 A26 2.07706 -0.00005 0.00000 0.00011 0.00011 2.07716 A27 1.17917 -0.00002 0.00000 -0.00043 -0.00043 1.17874 A28 2.13758 0.00003 0.00000 0.00059 0.00059 2.13817 A29 1.17956 -0.00005 0.00000 -0.00035 -0.00035 1.17921 A30 2.06236 0.00003 0.00000 0.00067 0.00067 2.06303 A31 2.10409 -0.00008 0.00000 -0.00135 -0.00135 2.10274 A32 2.06227 0.00005 0.00000 0.00090 0.00090 2.06318 A33 1.77746 0.00002 0.00000 0.00044 0.00044 1.77790 A34 1.68364 -0.00005 0.00000 -0.00147 -0.00147 1.68217 A35 1.75596 -0.00005 0.00000 -0.00082 -0.00082 1.75514 A36 2.07464 0.00004 0.00000 0.00029 0.00029 2.07493 A37 2.07686 0.00000 0.00000 0.00053 0.00053 2.07739 A38 1.98629 0.00001 0.00000 0.00018 0.00018 1.98647 D1 2.87005 0.00003 0.00000 0.00068 0.00068 2.87073 D2 -0.62568 0.00004 0.00000 0.00061 0.00061 -0.62507 D3 -1.38879 0.00006 0.00000 0.00087 0.00087 -1.38792 D4 0.31493 -0.00002 0.00000 0.00013 0.00013 0.31506 D5 3.10238 -0.00001 0.00000 0.00007 0.00007 3.10245 D6 2.33927 0.00001 0.00000 0.00033 0.00033 2.33960 D7 -1.59296 0.00000 0.00000 -0.00024 -0.00024 -1.59320 D8 1.19449 0.00001 0.00000 -0.00030 -0.00030 1.19419 D9 0.43138 0.00003 0.00000 -0.00004 -0.00004 0.43133 D10 1.15861 0.00001 0.00000 0.00087 0.00087 1.15948 D11 -3.00668 0.00004 0.00000 0.00082 0.00082 -3.00586 D12 -0.98638 0.00002 0.00000 0.00044 0.00044 -0.98594 D13 -3.10409 -0.00001 0.00000 0.00017 0.00017 -3.10392 D14 -0.98619 0.00001 0.00000 0.00012 0.00012 -0.98607 D15 1.03411 0.00000 0.00000 -0.00026 -0.00026 1.03385 D16 -0.95883 -0.00005 0.00000 0.00027 0.00027 -0.95857 D17 1.15906 -0.00002 0.00000 0.00022 0.00022 1.15928 D18 -3.10383 -0.00004 0.00000 -0.00016 -0.00016 -3.10398 D19 0.62692 -0.00005 0.00000 -0.00244 -0.00245 0.62448 D20 -3.10224 -0.00004 0.00000 -0.00013 -0.00013 -3.10236 D21 -1.19427 -0.00002 0.00000 -0.00074 -0.00074 -1.19500 D22 -2.86881 -0.00004 0.00000 -0.00244 -0.00244 -2.87124 D23 -0.31478 -0.00003 0.00000 -0.00012 -0.00012 -0.31490 D24 1.59319 -0.00001 0.00000 -0.00073 -0.00073 1.59246 D25 1.38997 -0.00006 0.00000 -0.00256 -0.00256 1.38741 D26 -2.33919 -0.00005 0.00000 -0.00024 -0.00024 -2.33943 D27 -0.43122 -0.00003 0.00000 -0.00085 -0.00085 -0.43207 D28 3.14101 0.00002 0.00000 0.00171 0.00171 -3.14047 D29 1.22063 0.00000 0.00000 0.00125 0.00125 1.22188 D30 -0.69984 -0.00002 0.00000 0.00047 0.00047 -0.69937 D31 -1.22149 0.00003 0.00000 0.00211 0.00212 -1.21937 D32 3.14133 0.00001 0.00000 0.00166 0.00166 -3.14020 D33 1.22086 -0.00002 0.00000 0.00087 0.00087 1.22173 D34 0.69927 0.00000 0.00000 0.00186 0.00186 0.70113 D35 -1.22111 -0.00002 0.00000 0.00141 0.00141 -1.21970 D36 -3.14157 -0.00004 0.00000 0.00062 0.00062 -3.14095 D37 2.30002 0.00002 0.00000 -0.00103 -0.00103 2.29899 D38 -1.40083 0.00003 0.00000 0.00118 0.00118 -1.39965 D39 -1.15932 -0.00002 0.00000 0.00190 0.00190 -1.15743 D40 3.10357 -0.00002 0.00000 0.00205 0.00205 3.10561 D41 0.95838 0.00003 0.00000 0.00237 0.00237 0.96075 D42 3.00547 -0.00002 0.00000 0.00229 0.00229 3.00776 D43 0.98518 -0.00001 0.00000 0.00244 0.00244 0.98761 D44 -1.16001 0.00003 0.00000 0.00276 0.00276 -1.15725 D45 2.13224 0.00001 0.00000 0.00237 0.00237 2.13461 D46 -0.43131 -0.00002 0.00000 -0.00080 -0.00080 -0.43211 D47 1.59266 0.00001 0.00000 -0.00043 -0.00043 1.59223 D48 -1.19412 0.00000 0.00000 -0.00131 -0.00131 -1.19543 D49 -0.41026 -0.00004 0.00000 -0.00254 -0.00254 -0.41279 D50 1.61371 -0.00001 0.00000 -0.00216 -0.00216 1.61155 D51 -1.17307 -0.00002 0.00000 -0.00305 -0.00305 -1.17612 D52 1.39029 -0.00007 0.00000 -0.00326 -0.00326 1.38703 D53 -2.86893 -0.00005 0.00000 -0.00289 -0.00289 -2.87181 D54 0.62747 -0.00005 0.00000 -0.00377 -0.00377 0.62370 D55 -2.33944 -0.00003 0.00000 0.00034 0.00034 -2.33910 D56 -0.31547 0.00000 0.00000 0.00071 0.00071 -0.31476 D57 -3.10225 -0.00001 0.00000 -0.00017 -0.00017 -3.10242 D58 0.43133 0.00002 0.00000 -0.00004 -0.00004 0.43128 D59 -1.38902 0.00006 0.00000 0.00134 0.00134 -1.38768 D60 2.33976 -0.00002 0.00000 -0.00053 -0.00053 2.33923 D61 1.19398 0.00001 0.00000 0.00043 0.00043 1.19442 D62 -0.62636 0.00005 0.00000 0.00182 0.00182 -0.62454 D63 3.10242 -0.00003 0.00000 -0.00005 -0.00005 3.10237 D64 -1.59282 0.00001 0.00000 -0.00040 -0.00040 -1.59322 D65 2.87002 0.00005 0.00000 0.00099 0.00099 2.87101 D66 0.31562 -0.00003 0.00000 -0.00089 -0.00089 0.31473 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.004264 0.001800 NO RMS Displacement 0.001081 0.001200 YES Predicted change in Energy=-1.355872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525906 -2.512242 -0.031355 2 1 0 1.522909 -2.607344 -1.101383 3 1 0 2.506243 -2.575976 0.407561 4 6 0 0.433939 -2.982533 0.687382 5 1 0 0.544344 -3.118903 1.748825 6 6 0 -0.850684 -2.873199 0.170025 7 1 0 -0.995678 -2.989344 -0.888021 8 1 0 -1.682644 -3.212018 0.762341 9 6 0 -1.149426 -0.875379 0.221074 10 1 0 -1.145004 -0.781064 1.291141 11 1 0 -2.130128 -0.811934 -0.216882 12 6 0 -0.058283 -0.405331 -0.498930 13 1 0 -0.169925 -0.269203 -1.560273 14 6 0 1.226830 -0.514557 0.017633 15 1 0 1.372504 -0.397930 1.075543 16 1 0 2.058382 -0.176034 -0.575384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074250 0.000000 3 H 1.075997 1.801345 0.000000 4 C 1.389298 2.127511 2.130266 0.000000 5 H 2.121448 3.056627 2.437787 1.075847 0.000000 6 C 2.412266 2.705754 3.378420 1.389197 2.121105 7 H 2.705530 2.556311 3.756708 2.127380 3.056372 8 H 3.378526 3.756949 4.251728 2.130306 2.437478 9 C 3.146497 3.448184 4.036176 2.676675 3.199419 10 H 3.446699 4.022093 4.163415 2.775617 2.920422 11 H 4.036342 4.165395 4.999771 3.479028 4.042142 12 C 2.677192 2.777046 3.479974 2.879512 3.574778 13 H 3.200728 2.922870 4.044187 3.574740 4.425054 14 C 2.020543 2.391573 2.457313 2.677340 3.200848 15 H 2.391458 3.105341 2.544690 2.777003 2.922815 16 H 2.457106 2.544539 2.631821 3.479919 4.044100 6 7 8 9 10 6 C 0.000000 7 H 1.074232 0.000000 8 H 1.076008 1.801443 0.000000 9 C 2.020678 2.392191 2.457066 0.000000 10 H 2.391768 3.106049 2.545235 1.074224 0.000000 11 H 2.456723 2.545293 2.630498 1.075922 1.801543 12 C 2.676897 2.776189 3.479489 1.389223 2.127555 13 H 3.199712 2.921122 4.042649 2.121336 3.056688 14 C 3.146821 3.447365 4.036821 2.412089 2.705262 15 H 3.448113 4.022349 4.165467 2.705218 2.555606 16 H 4.036460 4.164102 5.000199 3.378382 3.756549 11 12 13 14 15 11 H 0.000000 12 C 2.130122 0.000000 13 H 2.437550 1.075846 0.000000 14 C 3.378254 1.389347 2.121536 0.000000 15 H 3.756354 2.127480 3.056663 1.074242 0.000000 16 H 4.251648 2.130422 2.438041 1.075987 1.801452 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 -0.975165 -1.207754 -0.256328 2 1 0 -0.820383 -1.280094 -1.316905 3 1 0 -1.297380 -2.127736 0.199281 4 6 0 -1.412723 -0.002032 0.277459 5 1 0 -1.805194 -0.001994 1.279164 6 6 0 -0.978987 1.204509 -0.257331 7 1 0 -0.823919 1.276215 -1.317890 8 1 0 -1.303917 2.123987 0.197394 9 6 0 0.975019 1.207462 0.257443 10 1 0 0.819239 1.278518 1.317934 11 1 0 1.296795 2.127927 -0.197321 12 6 0 1.412769 0.002483 -0.277668 13 1 0 1.805187 0.003707 -1.279392 14 6 0 0.979238 -1.204623 0.256400 15 1 0 0.824553 -1.277082 1.316975 16 1 0 1.304113 -2.123714 -0.199095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911133 4.0330588 2.4715025 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 231.7568260146 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000038 0.000192 0.001013 Ang= 0.12 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) = -231.619322075 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000039011 0.000048588 -0.000083345 2 1 -0.000030030 -0.000065260 0.000015925 3 1 -0.000009922 -0.000005993 0.000018597 4 6 -0.000013399 0.000009836 -0.000043303 5 1 0.000029228 0.000020391 -0.000001283 6 6 -0.000045047 -0.000001622 -0.000029490 7 1 0.000019953 -0.000021511 0.000001538 8 1 0.000032008 -0.000019326 0.000007921 9 6 -0.000020939 -0.000065034 -0.000054618 10 1 0.000007844 0.000080508 -0.000019177 11 1 -0.000052054 0.000044783 0.000000229 12 6 0.000059464 -0.000010242 0.000163213 13 1 0.000010565 -0.000016005 0.000010222 14 6 0.000025731 -0.000097767 0.000037607 15 1 -0.000034422 0.000074752 -0.000013213 16 1 -0.000017990 0.000023902 -0.000010823 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163213 RMS 0.000044487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051819 RMS 0.000018705 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 8 9 10 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 --- -0.06457 0.00155 0.00734 0.00996 0.01358 Eigenvalues --- 0.01516 0.01822 0.01892 0.02002 0.02431 Eigenvalues --- 0.02579 0.03066 0.03615 0.03701 0.04688 Eigenvalues --- 0.05079 0.05229 0.05708 0.06050 0.06272 Eigenvalues --- 0.06566 0.07028 0.07421 0.08186 0.08704 Eigenvalues --- 0.09316 0.09815 0.13164 0.29848 0.33874 Eigenvalues --- 0.37333 0.38754 0.39071 0.39303 0.39679 Eigenvalues --- 0.39841 0.39887 0.40005 0.40294 0.40414 Eigenvalues --- 0.42544 0.48800 Eigenvectors required to have negative eigenvalues: R4 R10 R11 R12 R3 1 -0.50152 0.40661 0.27756 0.19231 0.15792 R15 R6 D20 R17 D23 1 -0.15457 -0.14492 0.14412 0.14263 0.12776 RFO step: Lambda0=2.534843911D-09 Lambda=-7.42856620D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00049716 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R2 2.03334 0.00000 0.00000 -0.00002 -0.00002 2.03332 R3 2.62539 0.00000 0.00000 -0.00011 -0.00011 2.62528 R4 3.81827 0.00002 0.00000 0.00055 0.00055 3.81883 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03305 R6 2.62520 0.00002 0.00000 0.00013 0.00013 2.62533 R7 5.44149 -0.00005 0.00000 -0.00061 -0.00061 5.44088 R8 2.03000 0.00000 0.00000 0.00001 0.00001 2.03001 R9 2.03336 -0.00001 0.00000 -0.00001 -0.00001 2.03335 R10 3.81853 0.00002 0.00000 0.00016 0.00016 3.81869 R11 4.64318 0.00000 0.00000 0.00051 0.00051 4.64369 R12 4.97092 0.00003 0.00000 0.00258 0.00258 4.97350 R13 2.02999 -0.00001 0.00000 0.00002 0.00002 2.03001 R14 2.03320 0.00004 0.00000 0.00013 0.00013 2.03333 R15 2.62525 -0.00002 0.00000 0.00001 0.00001 2.62527 R16 2.03305 -0.00001 0.00000 0.00000 0.00000 2.03306 R17 2.62548 -0.00003 0.00000 -0.00016 -0.00016 2.62532 R18 2.03002 -0.00001 0.00000 -0.00002 -0.00002 2.03000 R19 2.03332 0.00000 0.00000 0.00000 0.00000 2.03332 A1 1.98626 0.00002 0.00000 0.00027 0.00027 1.98653 A2 2.07504 -0.00003 0.00000 -0.00027 -0.00027 2.07477 A3 1.68229 0.00004 0.00000 0.00068 0.00068 1.68297 A4 2.07719 0.00000 0.00000 -0.00011 -0.00011 2.07708 A5 1.75537 0.00000 0.00000 -0.00003 -0.00003 1.75534 A6 1.77808 -0.00001 0.00000 -0.00041 -0.00041 1.77766 A7 2.06310 -0.00001 0.00000 -0.00031 -0.00031 2.06279 A8 2.10309 0.00000 0.00000 0.00017 0.00017 2.10327 A9 1.17911 0.00001 0.00000 0.00013 0.00013 1.17923 A10 2.06270 0.00001 0.00000 0.00009 0.00009 2.06278 A11 2.13822 -0.00002 0.00000 -0.00050 -0.00050 2.13772 A12 1.17890 0.00000 0.00000 0.00022 0.00022 1.17912 A13 2.07500 -0.00001 0.00000 -0.00018 -0.00018 2.07481 A14 2.07739 0.00000 0.00000 -0.00031 -0.00031 2.07708 A15 1.77738 0.00000 0.00000 0.00016 0.00016 1.77754 A16 1.98644 0.00001 0.00000 0.00020 0.00020 1.98663 A17 1.68285 0.00001 0.00000 0.00017 0.00017 1.68302 A18 1.20179 0.00001 0.00000 -0.00049 -0.00049 1.20129 A19 1.68239 0.00004 0.00000 0.00066 0.00066 1.68305 A20 1.75460 0.00001 0.00000 0.00069 0.00069 1.75529 A21 1.77758 -0.00002 0.00000 -0.00005 -0.00005 1.77753 A22 1.43533 0.00004 0.00000 0.00030 0.00030 1.43564 A23 2.22231 -0.00002 0.00000 -0.00014 -0.00015 2.22217 A24 1.98674 -0.00001 0.00000 -0.00016 -0.00016 1.98658 A25 2.07525 -0.00004 0.00000 -0.00046 -0.00046 2.07480 A26 2.07716 0.00003 0.00000 -0.00010 -0.00010 2.07707 A27 1.17874 0.00003 0.00000 0.00041 0.00041 1.17915 A28 2.13817 -0.00002 0.00000 -0.00051 -0.00051 2.13766 A29 1.17921 0.00001 0.00000 0.00006 0.00006 1.17927 A30 2.06303 -0.00003 0.00000 -0.00022 -0.00022 2.06281 A31 2.10274 0.00004 0.00000 0.00049 0.00049 2.10323 A32 2.06318 -0.00002 0.00000 -0.00035 -0.00035 2.06282 A33 1.77790 -0.00001 0.00000 -0.00030 -0.00030 1.77760 A34 1.68217 0.00005 0.00000 0.00087 0.00087 1.68304 A35 1.75514 0.00001 0.00000 0.00010 0.00010 1.75524 A36 2.07493 -0.00002 0.00000 -0.00012 -0.00012 2.07480 A37 2.07739 -0.00001 0.00000 -0.00032 -0.00032 2.07707 A38 1.98647 0.00001 0.00000 0.00010 0.00010 1.98656 D1 2.87073 -0.00002 0.00000 0.00021 0.00021 2.87094 D2 -0.62507 -0.00002 0.00000 0.00007 0.00007 -0.62500 D3 -1.38792 -0.00003 0.00000 -0.00025 -0.00025 -1.38817 D4 0.31506 0.00001 0.00000 0.00032 0.00032 0.31538 D5 3.10245 0.00001 0.00000 0.00018 0.00018 3.10263 D6 2.33960 -0.00001 0.00000 -0.00014 -0.00014 2.33946 D7 -1.59320 0.00001 0.00000 0.00067 0.00067 -1.59253 D8 1.19419 0.00001 0.00000 0.00053 0.00053 1.19472 D9 0.43133 0.00000 0.00000 0.00021 0.00021 0.43155 D10 1.15948 -0.00002 0.00000 -0.00075 -0.00075 1.15873 D11 -3.00586 -0.00003 0.00000 -0.00069 -0.00069 -3.00654 D12 -0.98594 -0.00001 0.00000 -0.00034 -0.00034 -0.98627 D13 -3.10392 0.00001 0.00000 -0.00030 -0.00030 -3.10422 D14 -0.98607 0.00000 0.00000 -0.00024 -0.00024 -0.98631 D15 1.03385 0.00002 0.00000 0.00011 0.00011 1.03396 D16 -0.95857 0.00000 0.00000 -0.00057 -0.00057 -0.95914 D17 1.15928 -0.00001 0.00000 -0.00051 -0.00051 1.15877 D18 -3.10398 0.00002 0.00000 -0.00016 -0.00016 -3.10414 D19 0.62448 0.00000 0.00000 0.00027 0.00027 0.62475 D20 -3.10236 0.00000 0.00000 -0.00021 -0.00021 -3.10257 D21 -1.19500 -0.00001 0.00000 0.00004 0.00004 -1.19496 D22 -2.87124 0.00000 0.00000 0.00006 0.00006 -2.87119 D23 -0.31490 -0.00001 0.00000 -0.00043 -0.00043 -0.31532 D24 1.59246 -0.00001 0.00000 -0.00018 -0.00018 1.59229 D25 1.38741 0.00002 0.00000 0.00056 0.00056 1.38797 D26 -2.33943 0.00001 0.00000 0.00008 0.00008 -2.33935 D27 -0.43207 0.00001 0.00000 0.00033 0.00033 -0.43174 D28 -3.14047 -0.00002 0.00000 -0.00086 -0.00086 -3.14133 D29 1.22188 -0.00001 0.00000 -0.00091 -0.00091 1.22098 D30 -0.69937 -0.00001 0.00000 -0.00062 -0.00062 -0.69999 D31 -1.21937 -0.00002 0.00000 -0.00106 -0.00106 -1.22043 D32 -3.14020 -0.00001 0.00000 -0.00111 -0.00111 -3.14131 D33 1.22173 -0.00001 0.00000 -0.00082 -0.00082 1.22091 D34 0.70113 -0.00001 0.00000 -0.00074 -0.00074 0.70040 D35 -1.21970 0.00000 0.00000 -0.00079 -0.00079 -1.22049 D36 -3.14095 0.00001 0.00000 -0.00050 -0.00050 -3.14145 D37 2.29899 0.00000 0.00000 0.00033 0.00033 2.29931 D38 -1.39965 -0.00001 0.00000 -0.00024 -0.00024 -1.39989 D39 -1.15743 0.00001 0.00000 -0.00078 -0.00078 -1.15820 D40 3.10561 0.00000 0.00000 -0.00093 -0.00093 3.10468 D41 0.96075 -0.00002 0.00000 -0.00106 -0.00106 0.95969 D42 3.00776 0.00002 0.00000 -0.00067 -0.00067 3.00709 D43 0.98761 0.00001 0.00000 -0.00083 -0.00083 0.98678 D44 -1.15725 -0.00001 0.00000 -0.00096 -0.00096 -1.15821 D45 2.13461 0.00000 0.00000 -0.00077 -0.00077 2.13384 D46 -0.43211 0.00001 0.00000 0.00036 0.00036 -0.43175 D47 1.59223 0.00000 0.00000 -0.00002 -0.00002 1.59222 D48 -1.19543 0.00000 0.00000 0.00033 0.00033 -1.19510 D49 -0.41279 0.00002 0.00000 0.00104 0.00104 -0.41176 D50 1.61155 0.00001 0.00000 0.00066 0.00066 1.61221 D51 -1.17612 0.00001 0.00000 0.00101 0.00101 -1.17511 D52 1.38703 0.00003 0.00000 0.00096 0.00096 1.38799 D53 -2.87181 0.00002 0.00000 0.00058 0.00058 -2.87123 D54 0.62370 0.00002 0.00000 0.00093 0.00093 0.62463 D55 -2.33910 0.00000 0.00000 -0.00040 -0.00040 -2.33950 D56 -0.31476 -0.00001 0.00000 -0.00078 -0.00078 -0.31554 D57 -3.10242 -0.00001 0.00000 -0.00043 -0.00043 -3.10286 D58 0.43128 0.00000 0.00000 0.00025 0.00025 0.43153 D59 -1.38768 -0.00004 0.00000 -0.00056 -0.00056 -1.38824 D60 2.33923 0.00000 0.00000 0.00004 0.00004 2.33927 D61 1.19442 0.00002 0.00000 0.00041 0.00041 1.19483 D62 -0.62454 -0.00003 0.00000 -0.00040 -0.00040 -0.62494 D63 3.10237 0.00002 0.00000 0.00020 0.00020 3.10257 D64 -1.59322 0.00002 0.00000 0.00074 0.00074 -1.59248 D65 2.87101 -0.00003 0.00000 -0.00007 -0.00007 2.87093 D66 0.31473 0.00002 0.00000 0.00053 0.00053 0.31525 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.001620 0.001800 YES RMS Displacement 0.000497 0.001200 YES Predicted change in Energy=-3.701617D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0205 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0758 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R7 R(4,12) 2.8795 -DE/DX = -0.0001 ! ! R8 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R9 R(6,8) 1.076 -DE/DX = 0.0 ! ! R10 R(6,9) 2.0207 -DE/DX = 0.0 ! ! R11 R(8,9) 2.4571 -DE/DX = 0.0 ! ! R12 R(8,11) 2.6305 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0759 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R16 R(12,13) 1.0758 -DE/DX = 0.0 ! ! R17 R(12,14) 1.3893 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8041 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8909 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.3882 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0142 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5755 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8762 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.2071 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.4983 -DE/DX = 0.0 ! ! A9 A(1,4,12) 67.5579 -DE/DX = 0.0 ! ! A10 A(5,4,6) 118.1838 -DE/DX = 0.0 ! ! A11 A(5,4,12) 122.5107 -DE/DX = 0.0 ! ! A12 A(6,4,12) 67.5461 -DE/DX = 0.0 ! ! A13 A(4,6,7) 118.8886 -DE/DX = 0.0 ! ! A14 A(4,6,8) 119.0256 -DE/DX = 0.0 ! ! A15 A(4,6,9) 101.8364 -DE/DX = 0.0 ! ! A16 A(7,6,8) 113.8144 -DE/DX = 0.0 ! ! A17 A(7,6,9) 96.4204 -DE/DX = 0.0 ! ! A18 A(6,8,11) 68.8573 -DE/DX = 0.0 ! ! A19 A(6,9,10) 96.3938 -DE/DX = 0.0 ! ! A20 A(6,9,11) 100.5315 -DE/DX = 0.0 ! ! A21 A(6,9,12) 101.8478 -DE/DX = 0.0 ! ! A22 A(8,9,10) 82.2385 -DE/DX = 0.0 ! ! A23 A(8,9,12) 127.329 -DE/DX = 0.0 ! ! A24 A(10,9,11) 113.8317 -DE/DX = 0.0 ! ! A25 A(10,9,12) 118.9033 -DE/DX = 0.0 ! ! A26 A(11,9,12) 119.0128 -DE/DX = 0.0 ! ! A27 A(4,12,9) 67.5367 -DE/DX = 0.0 ! ! A28 A(4,12,13) 122.5078 -DE/DX = 0.0 ! ! A29 A(4,12,14) 67.5638 -DE/DX = 0.0 ! ! A30 A(9,12,13) 118.203 -DE/DX = 0.0 ! ! A31 A(9,12,14) 120.4782 -DE/DX = 0.0 ! ! A32 A(13,12,14) 118.2113 -DE/DX = 0.0 ! ! A33 A(1,14,12) 101.8661 -DE/DX = 0.0 ! ! A34 A(1,14,15) 96.3812 -DE/DX = 0.0001 ! ! A35 A(1,14,16) 100.5622 -DE/DX = 0.0 ! ! A36 A(12,14,15) 118.8846 -DE/DX = 0.0 ! ! A37 A(12,14,16) 119.0255 -DE/DX = 0.0 ! ! A38 A(15,14,16) 113.8161 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.4809 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8137 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -79.5219 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 18.0519 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 177.7573 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 134.0491 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -91.2836 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 68.4218 -DE/DX = 0.0 ! ! D9 D(14,1,4,12) 24.7136 -DE/DX = 0.0 ! ! D10 D(2,1,14,12) 66.4334 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) -172.2229 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -56.49 -DE/DX = 0.0 ! ! D13 D(3,1,14,12) -177.8415 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) -56.4978 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 59.2351 -DE/DX = 0.0 ! ! D16 D(4,1,14,12) -54.9218 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) 66.4219 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) -177.8452 -DE/DX = 0.0 ! ! D19 D(1,4,6,7) 35.7799 -DE/DX = 0.0 ! ! D20 D(1,4,6,8) -177.7524 -DE/DX = 0.0 ! ! D21 D(1,4,6,9) -68.4686 -DE/DX = 0.0 ! ! D22 D(5,4,6,7) -164.5101 -DE/DX = 0.0 ! ! D23 D(5,4,6,8) -18.0423 -DE/DX = 0.0 ! ! D24 D(5,4,6,9) 91.2415 -DE/DX = 0.0 ! ! D25 D(12,4,6,7) 79.4928 -DE/DX = 0.0 ! ! D26 D(12,4,6,8) -134.0395 -DE/DX = 0.0 ! ! D27 D(12,4,6,9) -24.7557 -DE/DX = 0.0 ! ! D28 D(1,4,12,9) -179.9357 -DE/DX = 0.0 ! ! D29 D(1,4,12,13) 70.0088 -DE/DX = 0.0 ! ! D30 D(1,4,12,14) -40.0709 -DE/DX = 0.0 ! ! D31 D(5,4,12,9) -69.8648 -DE/DX = 0.0 ! ! D32 D(5,4,12,13) -179.9203 -DE/DX = 0.0 ! ! D33 D(5,4,12,14) 70.0 -DE/DX = 0.0 ! ! D34 D(6,4,12,9) 40.1719 -DE/DX = 0.0 ! ! D35 D(6,4,12,13) -69.8836 -DE/DX = 0.0 ! ! D36 D(6,4,12,14) -179.9633 -DE/DX = 0.0 ! ! D37 D(4,6,8,11) 131.7222 -DE/DX = 0.0 ! ! D38 D(7,6,8,11) -80.194 -DE/DX = 0.0 ! ! D39 D(4,6,9,10) -66.3156 -DE/DX = 0.0 ! ! D40 D(4,6,9,11) 177.9386 -DE/DX = 0.0 ! ! D41 D(4,6,9,12) 55.0469 -DE/DX = 0.0 ! ! D42 D(7,6,9,10) 172.3319 -DE/DX = 0.0 ! ! D43 D(7,6,9,11) 56.5861 -DE/DX = 0.0 ! ! D44 D(7,6,9,12) -66.3056 -DE/DX = 0.0 ! ! D45 D(6,8,9,11) 122.3044 -DE/DX = 0.0 ! ! D46 D(6,9,12,4) -24.7581 -DE/DX = 0.0 ! ! D47 D(6,9,12,13) 91.2283 -DE/DX = 0.0 ! ! D48 D(6,9,12,14) -68.4933 -DE/DX = 0.0 ! ! D49 D(8,9,12,4) -23.6513 -DE/DX = 0.0 ! ! D50 D(8,9,12,13) 92.335 -DE/DX = 0.0 ! ! D51 D(8,9,12,14) -67.3866 -DE/DX = 0.0 ! ! D52 D(10,9,12,4) 79.4708 -DE/DX = 0.0 ! ! D53 D(10,9,12,13) -164.5428 -DE/DX = 0.0 ! ! D54 D(10,9,12,14) 35.7356 -DE/DX = 0.0 ! ! D55 D(11,9,12,4) -134.0206 -DE/DX = 0.0 ! ! D56 D(11,9,12,13) -18.0343 -DE/DX = 0.0 ! ! D57 D(11,9,12,14) -177.7558 -DE/DX = 0.0 ! ! D58 D(4,12,14,1) 24.7106 -DE/DX = 0.0 ! ! D59 D(4,12,14,15) -79.508 -DE/DX = 0.0 ! ! D60 D(4,12,14,16) 134.028 -DE/DX = 0.0 ! ! D61 D(9,12,14,1) 68.4351 -DE/DX = 0.0 ! ! D62 D(9,12,14,15) -35.7835 -DE/DX = 0.0 ! ! D63 D(9,12,14,16) 177.7525 -DE/DX = 0.0 ! ! D64 D(13,12,14,1) -91.2848 -DE/DX = 0.0 ! ! D65 D(13,12,14,15) 164.4966 -DE/DX = 0.0 ! ! D66 D(13,12,14,16) 18.0326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.525906 -2.512242 -0.031355 2 1 0 1.522909 -2.607344 -1.101383 3 1 0 2.506243 -2.575976 0.407561 4 6 0 0.433939 -2.982533 0.687382 5 1 0 0.544344 -3.118903 1.748825 6 6 0 -0.850684 -2.873199 0.170025 7 1 0 -0.995678 -2.989344 -0.888021 8 1 0 -1.682644 -3.212018 0.762341 9 6 0 -1.149426 -0.875379 0.221074 10 1 0 -1.145004 -0.781064 1.291141 11 1 0 -2.130128 -0.811934 -0.216882 12 6 0 -0.058283 -0.405331 -0.498930 13 1 0 -0.169925 -0.269203 -1.560273 14 6 0 1.226830 -0.514557 0.017633 15 1 0 1.372504 -0.397930 1.075543 16 1 0 2.058382 -0.176034 -0.575384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074250 0.000000 3 H 1.075997 1.801345 0.000000 4 C 1.389298 2.127511 2.130266 0.000000 5 H 2.121448 3.056627 2.437787 1.075847 0.000000 6 C 2.412266 2.705754 3.378420 1.389197 2.121105 7 H 2.705530 2.556311 3.756708 2.127380 3.056372 8 H 3.378526 3.756949 4.251728 2.130306 2.437478 9 C 3.146497 3.448184 4.036176 2.676675 3.199419 10 H 3.446699 4.022093 4.163415 2.775617 2.920422 11 H 4.036342 4.165395 4.999771 3.479028 4.042142 12 C 2.677192 2.777046 3.479974 2.879512 3.574778 13 H 3.200728 2.922870 4.044187 3.574740 4.425054 14 C 2.020543 2.391573 2.457313 2.677340 3.200848 15 H 2.391458 3.105341 2.544690 2.777003 2.922815 16 H 2.457106 2.544539 2.631821 3.479919 4.044100 6 7 8 9 10 6 C 0.000000 7 H 1.074232 0.000000 8 H 1.076008 1.801443 0.000000 9 C 2.020678 2.392191 2.457066 0.000000 10 H 2.391768 3.106049 2.545235 1.074224 0.000000 11 H 2.456723 2.545293 2.630498 1.075922 1.801543 12 C 2.676897 2.776189 3.479489 1.389223 2.127555 13 H 3.199712 2.921122 4.042649 2.121336 3.056688 14 C 3.146821 3.447365 4.036821 2.412089 2.705262 15 H 3.448113 4.022349 4.165467 2.705218 2.555606 16 H 4.036460 4.164102 5.000199 3.378382 3.756549 11 12 13 14 15 11 H 0.000000 12 C 2.130122 0.000000 13 H 2.437550 1.075846 0.000000 14 C 3.378254 1.389347 2.121536 0.000000 15 H 3.756354 2.127480 3.056663 1.074242 0.000000 16 H 4.251648 2.130422 2.438041 1.075987 1.801452 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 -0.975165 -1.207754 -0.256328 2 1 0 -0.820383 -1.280094 -1.316905 3 1 0 -1.297380 -2.127736 0.199281 4 6 0 -1.412723 -0.002032 0.277459 5 1 0 -1.805194 -0.001994 1.279164 6 6 0 -0.978987 1.204509 -0.257331 7 1 0 -0.823919 1.276215 -1.317890 8 1 0 -1.303917 2.123987 0.197394 9 6 0 0.975019 1.207462 0.257443 10 1 0 0.819239 1.278518 1.317934 11 1 0 1.296795 2.127927 -0.197321 12 6 0 1.412769 0.002483 -0.277668 13 1 0 1.805187 0.003707 -1.279392 14 6 0 0.979238 -1.204623 0.256400 15 1 0 0.824553 -1.277082 1.316975 16 1 0 1.304113 -2.123714 -0.199095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911133 4.0330588 2.4715025 ********************************************************************** 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 -11.15038 Alpha occ. eigenvalues -- -11.15036 -1.10053 -1.03225 -0.95521 -0.87199 Alpha occ. eigenvalues -- -0.76465 -0.74765 -0.65472 -0.63083 -0.60685 Alpha occ. eigenvalues -- -0.57225 -0.52885 -0.50800 -0.50746 -0.50298 Alpha occ. eigenvalues -- -0.47905 -0.33699 -0.28111 Alpha virt. eigenvalues -- 0.14418 0.20670 0.28003 0.28799 0.30967 Alpha virt. eigenvalues -- 0.32788 0.33093 0.34111 0.37758 0.38020 Alpha virt. eigenvalues -- 0.38456 0.38827 0.41866 0.53033 0.53982 Alpha virt. eigenvalues -- 0.57313 0.57357 0.88007 0.88841 0.89378 Alpha virt. eigenvalues -- 0.93599 0.97946 0.98267 1.06941 1.07130 Alpha virt. eigenvalues -- 1.07497 1.09151 1.12143 1.14687 1.20023 Alpha virt. eigenvalues -- 1.26114 1.28950 1.29580 1.31544 1.33183 Alpha virt. eigenvalues -- 1.34296 1.38373 1.40632 1.41966 1.43377 Alpha virt. eigenvalues -- 1.45985 1.48868 1.61270 1.62748 1.67675 Alpha virt. eigenvalues -- 1.77728 1.95830 2.00030 2.28252 2.30803 Alpha virt. eigenvalues -- 2.75433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373051 0.397087 0.387640 0.438443 -0.042333 -0.112865 2 H 0.397087 0.474382 -0.024095 -0.049698 0.002271 0.000557 3 H 0.387640 -0.024095 0.471832 -0.044477 -0.002377 0.003386 4 C 0.438443 -0.049698 -0.044477 5.303592 0.407690 0.438500 5 H -0.042333 0.002271 -0.002377 0.407690 0.468677 -0.042391 6 C -0.112865 0.000557 0.003386 0.438500 -0.042391 5.373248 7 H 0.000559 0.001852 -0.000042 -0.049714 0.002273 0.397095 8 H 0.003384 -0.000042 -0.000062 -0.044468 -0.002376 0.387638 9 C -0.018469 0.000461 0.000187 -0.055806 0.000214 0.093170 10 H 0.000462 -0.000005 -0.000011 -0.006407 0.000399 -0.021022 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010561 12 C -0.055749 -0.006390 0.001084 -0.052556 0.000010 -0.055773 13 H 0.000218 0.000396 -0.000016 0.000009 0.000004 0.000213 14 C 0.093381 -0.021037 -0.010547 -0.055725 0.000218 -0.018457 15 H -0.021039 0.000962 -0.000566 -0.006388 0.000396 0.000461 16 H -0.010556 -0.000566 -0.000290 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000559 0.003384 -0.018469 0.000462 0.000187 -0.055749 2 H 0.001852 -0.000042 0.000461 -0.000005 -0.000011 -0.006390 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001084 4 C -0.049714 -0.044468 -0.055806 -0.006407 0.001084 -0.052556 5 H 0.002273 -0.002376 0.000214 0.000399 -0.000016 0.000010 6 C 0.397095 0.387638 0.093170 -0.021022 -0.010561 -0.055773 7 H 0.474342 -0.024081 -0.020997 0.000961 -0.000563 -0.006398 8 H -0.024081 0.471760 -0.010550 -0.000563 -0.000293 0.001084 9 C -0.020997 -0.010550 5.373182 0.397112 0.387644 0.438540 10 H 0.000961 -0.000563 0.397112 0.474258 -0.024057 -0.049681 11 H -0.000563 -0.000293 0.387644 -0.024057 0.471719 -0.044492 12 C -0.006398 0.001084 0.438540 -0.049681 -0.044492 5.303627 13 H 0.000398 -0.000016 -0.042344 0.002269 -0.002372 0.407690 14 C 0.000461 0.000187 -0.112925 0.000561 0.003387 0.438400 15 H -0.000005 -0.000011 0.000558 0.001852 -0.000042 -0.049707 16 H -0.000011 0.000000 0.003385 -0.000041 -0.000062 -0.044457 13 14 15 16 1 C 0.000218 0.093381 -0.021039 -0.010556 2 H 0.000396 -0.021037 0.000962 -0.000566 3 H -0.000016 -0.010547 -0.000566 -0.000290 4 C 0.000009 -0.055725 -0.006388 0.001083 5 H 0.000004 0.000218 0.000396 -0.000016 6 C 0.000213 -0.018457 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042344 -0.112925 0.000558 0.003385 10 H 0.002269 0.000561 0.001852 -0.000041 11 H -0.002372 0.003387 -0.000042 -0.000062 12 C 0.407690 0.438400 -0.049707 -0.044457 13 H 0.468577 -0.042314 0.002270 -0.002371 14 C -0.042314 5.373038 0.397095 0.387638 15 H 0.002270 0.397095 0.474337 -0.024078 16 H -0.002371 0.387638 -0.024078 0.471780 Mulliken charges: 1 1 C -0.433400 2 H 0.223876 3 H 0.218355 4 C -0.225163 5 H 0.207357 6 C -0.433386 7 H 0.223871 8 H 0.218409 9 C -0.433361 10 H 0.223913 11 H 0.218448 12 C -0.225230 13 H 0.207390 14 C -0.433359 15 H 0.223904 16 H 0.218377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 4 C -0.017805 6 C 0.008894 9 C 0.009000 12 C -0.017840 14 C 0.008922 Electronic spatial extent (au): = 569.9027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0014 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6410 ZZ= -36.8776 XY= -0.0151 XZ= -2.0324 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3238 ZZ= 2.0873 XY= -0.0151 XZ= -2.0324 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 0.0069 ZZZ= -0.0002 XYY= -0.0015 XXY= 0.0011 XXZ= -0.0020 XZZ= 0.0007 YZZ= -0.0001 YYZ= -0.0011 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6833 YYYY= -308.1819 ZZZZ= -86.4927 XXXY= -0.1009 XXXZ= -13.2742 YYYX= -0.0346 YYYZ= -0.0184 ZZZX= -2.6711 ZZZY= -0.0034 XXYY= -111.5056 XXZZ= -73.4757 YYZZ= -68.8211 XXYZ= -0.0094 YYXZ= -4.0301 ZZXY= -0.0041 N-N= 2.317568260146D+02 E-N=-1.001854239814D+03 KE= 2.312265710762D+02 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RHF|3-21G|C6H10|BN711|22-Oct-2013|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Car d Required||0,1|C,1.5259062632,-2.5122422915,-0.0313550646|H,1.5229088 254,-2.6073444376,-1.1013831691|H,2.5062425151,-2.5759759582,0.4075611 804|C,0.4339386823,-2.9825332708,0.6873822455|H,0.5443443399,-3.118902 9464,1.7488251063|C,-0.8506842687,-2.8731991389,0.1700252047|H,-0.9956 78337,-2.9893437442,-0.8880205032|H,-1.6826440959,-3.2120179046,0.7623 408724|C,-1.1494257935,-0.8753787382,0.2210736264|H,-1.1450042083,-0.7 810642814,1.291140502|H,-2.1301281646,-0.811934296,-0.2168824936|C,-0. 0582833177,-0.4053305778,-0.4989296291|H,-0.1699252581,-0.2692033162,- 1.5602732142|C,1.2268301593,-0.5145566778,0.0176334424|H,1.3725037562, -0.3979300113,1.0755434638|H,2.0583824024,-0.1760335492,-0.5753844001| |Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193221|RMSD=5.816e-009|RM SF=4.449e-005|Dipole=-0.000535,-0.000096,0.0000664|Quadrupole=2.314905 6,-4.2521543,1.9372486,1.0121912,-0.0294824,-0.1076985|PG=C01 [X(C6H10 )]||@ Ideas are like rabbits. You get a couple and learn how to handle them, and pretty soon you have a dozen. -- John Steinbeck Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 13:43:09 2013. 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=2,116=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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_guess.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.5259062632,-2.5122422915,-0.0313550646 H,0,1.5229088254,-2.6073444376,-1.1013831691 H,0,2.5062425151,-2.5759759582,0.4075611804 C,0,0.4339386823,-2.9825332708,0.6873822455 H,0,0.5443443399,-3.1189029464,1.7488251063 C,0,-0.8506842687,-2.8731991389,0.1700252047 H,0,-0.995678337,-2.9893437442,-0.8880205032 H,0,-1.6826440959,-3.2120179046,0.7623408724 C,0,-1.1494257935,-0.8753787382,0.2210736264 H,0,-1.1450042083,-0.7810642814,1.291140502 H,0,-2.1301281646,-0.811934296,-0.2168824936 C,0,-0.0582833177,-0.4053305778,-0.4989296291 H,0,-0.1699252581,-0.2692033162,-1.5602732142 C,0,1.2268301593,-0.5145566778,0.0176334424 H,0,1.3725037562,-0.3979300113,1.0755434638 H,0,2.0583824024,-0.1760335492,-0.5753844001 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0205 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R7 R(4,12) 2.8795 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R10 R(6,9) 2.0207 calculate D2E/DX2 analytically ! ! R11 R(8,9) 2.4571 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.6305 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.3893 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8041 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8909 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.3882 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0142 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5755 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8762 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.2071 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.4983 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 67.5579 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 118.1838 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 122.5107 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 67.5461 calculate D2E/DX2 analytically ! ! A13 A(4,6,7) 118.8886 calculate D2E/DX2 analytically ! ! A14 A(4,6,8) 119.0256 calculate D2E/DX2 analytically ! ! A15 A(4,6,9) 101.8364 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 113.8144 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 96.4204 calculate D2E/DX2 analytically ! ! A18 A(6,8,11) 68.8573 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 96.3938 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 100.5315 calculate D2E/DX2 analytically ! ! A21 A(6,9,12) 101.8478 calculate D2E/DX2 analytically ! ! A22 A(8,9,10) 82.2385 calculate D2E/DX2 analytically ! ! A23 A(8,9,12) 127.329 calculate D2E/DX2 analytically ! ! A24 A(10,9,11) 113.8317 calculate D2E/DX2 analytically ! ! A25 A(10,9,12) 118.9033 calculate D2E/DX2 analytically ! ! A26 A(11,9,12) 119.0128 calculate D2E/DX2 analytically ! ! A27 A(4,12,9) 67.5367 calculate D2E/DX2 analytically ! ! A28 A(4,12,13) 122.5078 calculate D2E/DX2 analytically ! ! A29 A(4,12,14) 67.5638 calculate D2E/DX2 analytically ! ! A30 A(9,12,13) 118.203 calculate D2E/DX2 analytically ! ! A31 A(9,12,14) 120.4782 calculate D2E/DX2 analytically ! ! A32 A(13,12,14) 118.2113 calculate D2E/DX2 analytically ! ! A33 A(1,14,12) 101.8661 calculate D2E/DX2 analytically ! ! A34 A(1,14,15) 96.3812 calculate D2E/DX2 analytically ! ! A35 A(1,14,16) 100.5622 calculate D2E/DX2 analytically ! ! A36 A(12,14,15) 118.8846 calculate D2E/DX2 analytically ! ! A37 A(12,14,16) 119.0255 calculate D2E/DX2 analytically ! ! A38 A(15,14,16) 113.8161 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4809 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8137 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -79.5219 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 18.0519 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 177.7573 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) 134.0491 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -91.2836 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 68.4218 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,12) 24.7136 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,12) 66.4334 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) -172.2229 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -56.49 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,12) -177.8415 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) -56.4978 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 59.2351 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,12) -54.9218 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) 66.4219 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) -177.8452 calculate D2E/DX2 analytically ! ! D19 D(1,4,6,7) 35.7799 calculate D2E/DX2 analytically ! ! D20 D(1,4,6,8) -177.7524 calculate D2E/DX2 analytically ! ! D21 D(1,4,6,9) -68.4686 calculate D2E/DX2 analytically ! ! D22 D(5,4,6,7) -164.5101 calculate D2E/DX2 analytically ! ! D23 D(5,4,6,8) -18.0423 calculate D2E/DX2 analytically ! ! D24 D(5,4,6,9) 91.2415 calculate D2E/DX2 analytically ! ! D25 D(12,4,6,7) 79.4928 calculate D2E/DX2 analytically ! ! D26 D(12,4,6,8) -134.0395 calculate D2E/DX2 analytically ! ! D27 D(12,4,6,9) -24.7557 calculate D2E/DX2 analytically ! ! D28 D(1,4,12,9) -179.9357 calculate D2E/DX2 analytically ! ! D29 D(1,4,12,13) 70.0088 calculate D2E/DX2 analytically ! ! D30 D(1,4,12,14) -40.0709 calculate D2E/DX2 analytically ! ! D31 D(5,4,12,9) -69.8648 calculate D2E/DX2 analytically ! ! D32 D(5,4,12,13) -179.9203 calculate D2E/DX2 analytically ! ! D33 D(5,4,12,14) 70.0 calculate D2E/DX2 analytically ! ! D34 D(6,4,12,9) 40.1719 calculate D2E/DX2 analytically ! ! D35 D(6,4,12,13) -69.8836 calculate D2E/DX2 analytically ! ! D36 D(6,4,12,14) -179.9633 calculate D2E/DX2 analytically ! ! D37 D(4,6,8,11) 131.7222 calculate D2E/DX2 analytically ! ! D38 D(7,6,8,11) -80.194 calculate D2E/DX2 analytically ! ! D39 D(4,6,9,10) -66.3156 calculate D2E/DX2 analytically ! ! D40 D(4,6,9,11) 177.9386 calculate D2E/DX2 analytically ! ! D41 D(4,6,9,12) 55.0469 calculate D2E/DX2 analytically ! ! D42 D(7,6,9,10) 172.3319 calculate D2E/DX2 analytically ! ! D43 D(7,6,9,11) 56.5861 calculate D2E/DX2 analytically ! ! D44 D(7,6,9,12) -66.3056 calculate D2E/DX2 analytically ! ! D45 D(6,8,9,11) 122.3044 calculate D2E/DX2 analytically ! ! D46 D(6,9,12,4) -24.7581 calculate D2E/DX2 analytically ! ! D47 D(6,9,12,13) 91.2283 calculate D2E/DX2 analytically ! ! D48 D(6,9,12,14) -68.4933 calculate D2E/DX2 analytically ! ! D49 D(8,9,12,4) -23.6513 calculate D2E/DX2 analytically ! ! D50 D(8,9,12,13) 92.335 calculate D2E/DX2 analytically ! ! D51 D(8,9,12,14) -67.3866 calculate D2E/DX2 analytically ! ! D52 D(10,9,12,4) 79.4708 calculate D2E/DX2 analytically ! ! D53 D(10,9,12,13) -164.5428 calculate D2E/DX2 analytically ! ! D54 D(10,9,12,14) 35.7356 calculate D2E/DX2 analytically ! ! D55 D(11,9,12,4) -134.0206 calculate D2E/DX2 analytically ! ! D56 D(11,9,12,13) -18.0343 calculate D2E/DX2 analytically ! ! D57 D(11,9,12,14) -177.7558 calculate D2E/DX2 analytically ! ! D58 D(4,12,14,1) 24.7106 calculate D2E/DX2 analytically ! ! D59 D(4,12,14,15) -79.508 calculate D2E/DX2 analytically ! ! D60 D(4,12,14,16) 134.028 calculate D2E/DX2 analytically ! ! D61 D(9,12,14,1) 68.4351 calculate D2E/DX2 analytically ! ! D62 D(9,12,14,15) -35.7835 calculate D2E/DX2 analytically ! ! D63 D(9,12,14,16) 177.7525 calculate D2E/DX2 analytically ! ! D64 D(13,12,14,1) -91.2848 calculate D2E/DX2 analytically ! ! D65 D(13,12,14,15) 164.4966 calculate D2E/DX2 analytically ! ! D66 D(13,12,14,16) 18.0326 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 1.525906 -2.512242 -0.031355 2 1 0 1.522909 -2.607344 -1.101383 3 1 0 2.506243 -2.575976 0.407561 4 6 0 0.433939 -2.982533 0.687382 5 1 0 0.544344 -3.118903 1.748825 6 6 0 -0.850684 -2.873199 0.170025 7 1 0 -0.995678 -2.989344 -0.888021 8 1 0 -1.682644 -3.212018 0.762341 9 6 0 -1.149426 -0.875379 0.221074 10 1 0 -1.145004 -0.781064 1.291141 11 1 0 -2.130128 -0.811934 -0.216882 12 6 0 -0.058283 -0.405331 -0.498930 13 1 0 -0.169925 -0.269203 -1.560273 14 6 0 1.226830 -0.514557 0.017633 15 1 0 1.372504 -0.397930 1.075543 16 1 0 2.058382 -0.176034 -0.575384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074250 0.000000 3 H 1.075997 1.801345 0.000000 4 C 1.389298 2.127511 2.130266 0.000000 5 H 2.121448 3.056627 2.437787 1.075847 0.000000 6 C 2.412266 2.705754 3.378420 1.389197 2.121105 7 H 2.705530 2.556311 3.756708 2.127380 3.056372 8 H 3.378526 3.756949 4.251728 2.130306 2.437478 9 C 3.146497 3.448184 4.036176 2.676675 3.199419 10 H 3.446699 4.022093 4.163415 2.775617 2.920422 11 H 4.036342 4.165395 4.999771 3.479028 4.042142 12 C 2.677192 2.777046 3.479974 2.879512 3.574778 13 H 3.200728 2.922870 4.044187 3.574740 4.425054 14 C 2.020543 2.391573 2.457313 2.677340 3.200848 15 H 2.391458 3.105341 2.544690 2.777003 2.922815 16 H 2.457106 2.544539 2.631821 3.479919 4.044100 6 7 8 9 10 6 C 0.000000 7 H 1.074232 0.000000 8 H 1.076008 1.801443 0.000000 9 C 2.020678 2.392191 2.457066 0.000000 10 H 2.391768 3.106049 2.545235 1.074224 0.000000 11 H 2.456723 2.545293 2.630498 1.075922 1.801543 12 C 2.676897 2.776189 3.479489 1.389223 2.127555 13 H 3.199712 2.921122 4.042649 2.121336 3.056688 14 C 3.146821 3.447365 4.036821 2.412089 2.705262 15 H 3.448113 4.022349 4.165467 2.705218 2.555606 16 H 4.036460 4.164102 5.000199 3.378382 3.756549 11 12 13 14 15 11 H 0.000000 12 C 2.130122 0.000000 13 H 2.437550 1.075846 0.000000 14 C 3.378254 1.389347 2.121536 0.000000 15 H 3.756354 2.127480 3.056663 1.074242 0.000000 16 H 4.251648 2.130422 2.438041 1.075987 1.801452 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 -0.975165 -1.207754 -0.256328 2 1 0 -0.820383 -1.280094 -1.316905 3 1 0 -1.297380 -2.127736 0.199281 4 6 0 -1.412723 -0.002032 0.277459 5 1 0 -1.805194 -0.001994 1.279164 6 6 0 -0.978987 1.204509 -0.257331 7 1 0 -0.823919 1.276215 -1.317890 8 1 0 -1.303917 2.123987 0.197394 9 6 0 0.975019 1.207462 0.257443 10 1 0 0.819239 1.278518 1.317934 11 1 0 1.296795 2.127927 -0.197321 12 6 0 1.412769 0.002483 -0.277668 13 1 0 1.805187 0.003707 -1.279392 14 6 0 0.979238 -1.204623 0.256400 15 1 0 0.824553 -1.277082 1.316975 16 1 0 1.304113 -2.123714 -0.199095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911133 4.0330588 2.4715025 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 231.7568260146 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: "\\ic.ac.uk\homes\bn711\Desktop\3rdyearCP\bn711chair_ts_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) = -231.619322075 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -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 5.46D-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= 5.15D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.76D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.69D-10 5.57D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 3.22D-11 1.79D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.87D-12 4.14D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.14D-14 7.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.59D-15 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= 4.85D-02 1.03D-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= 1.84D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.17D-05 1.00D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.89D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 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 -11.15038 Alpha occ. eigenvalues -- -11.15036 -1.10053 -1.03225 -0.95521 -0.87199 Alpha occ. eigenvalues -- -0.76465 -0.74765 -0.65472 -0.63083 -0.60685 Alpha occ. eigenvalues -- -0.57225 -0.52885 -0.50800 -0.50746 -0.50298 Alpha occ. eigenvalues -- -0.47905 -0.33699 -0.28111 Alpha virt. eigenvalues -- 0.14418 0.20670 0.28003 0.28799 0.30967 Alpha virt. eigenvalues -- 0.32788 0.33093 0.34111 0.37758 0.38020 Alpha virt. eigenvalues -- 0.38456 0.38827 0.41866 0.53033 0.53982 Alpha virt. eigenvalues -- 0.57313 0.57357 0.88007 0.88841 0.89378 Alpha virt. eigenvalues -- 0.93599 0.97946 0.98267 1.06941 1.07130 Alpha virt. eigenvalues -- 1.07497 1.09151 1.12143 1.14687 1.20023 Alpha virt. eigenvalues -- 1.26114 1.28950 1.29580 1.31544 1.33183 Alpha virt. eigenvalues -- 1.34296 1.38373 1.40632 1.41966 1.43377 Alpha virt. eigenvalues -- 1.45985 1.48868 1.61270 1.62748 1.67675 Alpha virt. eigenvalues -- 1.77728 1.95830 2.00030 2.28252 2.30803 Alpha virt. eigenvalues -- 2.75433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373051 0.397087 0.387640 0.438443 -0.042333 -0.112865 2 H 0.397087 0.474382 -0.024095 -0.049698 0.002271 0.000557 3 H 0.387640 -0.024095 0.471832 -0.044477 -0.002377 0.003386 4 C 0.438443 -0.049698 -0.044477 5.303593 0.407690 0.438500 5 H -0.042333 0.002271 -0.002377 0.407690 0.468677 -0.042391 6 C -0.112865 0.000557 0.003386 0.438500 -0.042391 5.373248 7 H 0.000559 0.001852 -0.000042 -0.049714 0.002273 0.397095 8 H 0.003384 -0.000042 -0.000062 -0.044468 -0.002376 0.387638 9 C -0.018469 0.000461 0.000187 -0.055806 0.000214 0.093170 10 H 0.000462 -0.000005 -0.000011 -0.006407 0.000399 -0.021022 11 H 0.000187 -0.000011 0.000000 0.001084 -0.000016 -0.010561 12 C -0.055749 -0.006390 0.001084 -0.052556 0.000010 -0.055773 13 H 0.000218 0.000396 -0.000016 0.000009 0.000004 0.000213 14 C 0.093381 -0.021037 -0.010547 -0.055725 0.000218 -0.018457 15 H -0.021039 0.000962 -0.000566 -0.006388 0.000396 0.000461 16 H -0.010556 -0.000566 -0.000290 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000559 0.003384 -0.018469 0.000462 0.000187 -0.055749 2 H 0.001852 -0.000042 0.000461 -0.000005 -0.000011 -0.006390 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001084 4 C -0.049714 -0.044468 -0.055806 -0.006407 0.001084 -0.052556 5 H 0.002273 -0.002376 0.000214 0.000399 -0.000016 0.000010 6 C 0.397095 0.387638 0.093170 -0.021022 -0.010561 -0.055773 7 H 0.474342 -0.024081 -0.020997 0.000961 -0.000563 -0.006398 8 H -0.024081 0.471760 -0.010550 -0.000563 -0.000293 0.001084 9 C -0.020997 -0.010550 5.373182 0.397112 0.387644 0.438540 10 H 0.000961 -0.000563 0.397112 0.474258 -0.024057 -0.049681 11 H -0.000563 -0.000293 0.387644 -0.024057 0.471719 -0.044492 12 C -0.006398 0.001084 0.438540 -0.049681 -0.044492 5.303627 13 H 0.000398 -0.000016 -0.042344 0.002269 -0.002372 0.407690 14 C 0.000461 0.000187 -0.112925 0.000561 0.003387 0.438400 15 H -0.000005 -0.000011 0.000558 0.001852 -0.000042 -0.049707 16 H -0.000011 0.000000 0.003385 -0.000041 -0.000062 -0.044457 13 14 15 16 1 C 0.000218 0.093381 -0.021039 -0.010556 2 H 0.000396 -0.021037 0.000962 -0.000566 3 H -0.000016 -0.010547 -0.000566 -0.000290 4 C 0.000009 -0.055725 -0.006388 0.001083 5 H 0.000004 0.000218 0.000396 -0.000016 6 C 0.000213 -0.018457 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042344 -0.112925 0.000558 0.003385 10 H 0.002269 0.000561 0.001852 -0.000041 11 H -0.002372 0.003387 -0.000042 -0.000062 12 C 0.407690 0.438400 -0.049707 -0.044457 13 H 0.468577 -0.042314 0.002270 -0.002371 14 C -0.042314 5.373038 0.397095 0.387638 15 H 0.002270 0.397095 0.474337 -0.024078 16 H -0.002371 0.387638 -0.024078 0.471780 Mulliken charges: 1 1 C -0.433400 2 H 0.223876 3 H 0.218355 4 C -0.225163 5 H 0.207357 6 C -0.433386 7 H 0.223871 8 H 0.218409 9 C -0.433361 10 H 0.223913 11 H 0.218448 12 C -0.225230 13 H 0.207390 14 C -0.433359 15 H 0.223904 16 H 0.218377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008831 4 C -0.017806 6 C 0.008894 9 C 0.009000 12 C -0.017840 14 C 0.008922 APT charges: 1 1 C 0.083966 2 H -0.009701 3 H 0.017914 4 C -0.212095 5 H 0.027455 6 C 0.084028 7 H -0.009694 8 H 0.018010 9 C 0.083953 10 H -0.009615 11 H 0.018059 12 C -0.212165 13 H 0.027529 14 C 0.084079 15 H -0.009666 16 H 0.017942 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092179 4 C -0.184640 6 C 0.092345 9 C 0.092397 12 C -0.184635 14 C 0.092355 Electronic spatial extent (au): = 569.9027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0014 Z= 0.0000 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3760 YY= -35.6410 ZZ= -36.8776 XY= -0.0151 XZ= -2.0324 YZ= -0.0030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4111 YY= 3.3238 ZZ= 2.0873 XY= -0.0151 XZ= -2.0324 YZ= -0.0030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0018 YYY= 0.0069 ZZZ= -0.0002 XYY= -0.0015 XXY= 0.0011 XXZ= -0.0020 XZZ= 0.0007 YZZ= -0.0001 YYZ= -0.0011 XYZ= -0.0008 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6833 YYYY= -308.1819 ZZZZ= -86.4927 XXXY= -0.1009 XXXZ= -13.2742 YYYX= -0.0346 YYYZ= -0.0184 ZZZX= -2.6711 ZZZY= -0.0034 XXYY= -111.5056 XXZZ= -73.4757 YYZZ= -68.8211 XXYZ= -0.0094 YYXZ= -4.0301 ZZXY= -0.0041 N-N= 2.317568260146D+02 E-N=-1.001854240055D+03 KE= 2.312265711587D+02 Exact polarizability: 64.166 -0.015 70.944 -5.804 -0.010 49.753 Approx polarizability: 63.873 -0.013 69.195 -7.404 -0.012 45.864 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -818.0671 -5.3567 -0.0007 -0.0005 0.0004 3.2255 Low frequencies --- 5.6757 209.4869 395.9461 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0296691 2.5505582 0.4529308 Diagonal vibrational hyperpolarizability: 0.0249881 -0.0347666 0.0040879 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -818.0671 209.4869 395.9461 Red. masses -- 9.8771 2.2191 6.7626 Frc consts -- 3.8945 0.0574 0.6247 IR Inten -- 5.8475 1.5709 0.0000 Raman Activ -- 0.0001 0.0000 16.9110 Depolar (P) -- 0.3453 0.3600 0.3820 Depolar (U) -- 0.5134 0.5294 0.5529 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 2 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 3 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 4 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 5 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 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 0.16 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 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 10 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.15 0.02 -0.01 11 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.24 -0.01 -0.02 12 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 13 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 14 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 15 1 0.20 -0.04 0.05 0.16 -0.20 -0.15 -0.15 -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 -- 419.1879 422.1782 497.1378 Red. masses -- 4.3763 1.9981 1.8037 Frc consts -- 0.4531 0.2098 0.2626 IR Inten -- 0.0000 6.3439 0.0000 Raman Activ -- 17.2360 0.0000 3.8802 Depolar (P) -- 0.7500 0.3345 0.5433 Depolar (U) -- 0.8571 0.5013 0.7041 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 3 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 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 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 11 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.03 0.28 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 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 -- 528.1982 574.8818 876.2479 Red. masses -- 1.5775 2.6394 1.6030 Frc consts -- 0.2593 0.5139 0.7252 IR Inten -- 1.2851 0.0000 171.4327 Raman Activ -- 0.0000 36.2018 0.0004 Depolar (P) -- 0.7432 0.7494 0.7128 Depolar (U) -- 0.8527 0.8568 0.8323 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 0.04 0.02 -0.01 2 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 -0.14 -0.03 -0.03 3 1 0.00 0.03 0.24 -0.06 0.01 0.02 0.36 -0.03 0.12 4 6 0.10 0.00 -0.05 0.22 0.00 -0.02 -0.15 0.00 -0.02 5 1 0.36 0.00 0.06 0.58 0.00 0.13 0.33 0.00 0.18 6 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 0.04 -0.02 -0.01 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 -0.14 0.03 -0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 0.36 0.03 0.11 9 6 -0.05 -0.07 0.00 0.06 0.05 0.09 0.04 0.02 -0.01 10 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 -0.14 -0.03 -0.03 11 1 0.00 0.03 0.24 0.06 -0.01 -0.02 0.36 -0.03 0.11 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 -0.15 0.00 -0.02 13 1 0.36 0.00 0.06 -0.58 0.00 -0.13 0.33 0.00 0.18 14 6 -0.05 0.07 0.00 0.06 -0.05 0.09 0.04 -0.02 -0.01 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.6688 905.2480 909.7135 Red. masses -- 1.3910 1.1816 1.1448 Frc consts -- 0.6299 0.5705 0.5582 IR Inten -- 0.0070 30.1013 0.0039 Raman Activ -- 9.7619 0.0002 0.7405 Depolar (P) -- 0.7224 0.7181 0.7500 Depolar (U) -- 0.8388 0.8359 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 2 1 0.14 0.06 0.04 -0.18 0.03 -0.05 -0.28 -0.20 -0.07 3 1 -0.30 -0.02 -0.16 -0.42 0.02 -0.16 0.21 0.11 0.26 4 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 1 -0.41 0.00 -0.16 0.00 0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 0.04 0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 7 1 0.13 -0.06 0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 -0.31 0.02 -0.16 0.42 0.02 0.16 -0.21 0.11 -0.26 9 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 10 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 11 1 0.31 0.02 0.16 -0.42 0.02 -0.17 -0.20 -0.11 -0.25 12 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 0.06 0.00 14 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 15 1 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.19 -0.07 16 1 0.31 -0.02 0.16 0.42 0.02 0.17 0.20 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.1430 1087.1927 1097.1981 Red. masses -- 1.2973 1.9463 1.2734 Frc consts -- 0.7939 1.3554 0.9032 IR Inten -- 3.4806 0.0001 38.4139 Raman Activ -- 0.0000 36.3050 0.0001 Depolar (P) -- 0.3065 0.1283 0.1444 Depolar (U) -- 0.4692 0.2275 0.2524 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 2 1 0.24 0.29 0.10 -0.03 0.09 -0.01 -0.25 -0.08 -0.05 3 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 0.12 0.14 0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 5 1 0.00 0.20 0.00 0.33 0.00 0.18 -0.42 0.00 -0.16 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 -0.03 -0.09 -0.01 -0.25 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 -0.01 0.08 -0.03 0.12 -0.02 0.01 0.06 -0.02 10 1 0.23 0.29 0.10 0.02 -0.09 0.01 -0.24 -0.08 -0.05 11 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 0.11 0.14 0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 13 1 0.00 0.20 0.00 -0.33 0.00 -0.19 -0.42 0.00 -0.16 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 0.02 0.09 0.01 -0.25 0.08 -0.05 16 1 0.01 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.3758 1135.3349 1137.2798 Red. masses -- 1.0524 1.7026 1.0263 Frc consts -- 0.7603 1.2930 0.7821 IR Inten -- 0.0002 4.2540 2.7753 Raman Activ -- 3.5611 0.0000 0.0000 Depolar (P) -- 0.7500 0.3253 0.7055 Depolar (U) -- 0.8571 0.4909 0.8273 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.02 0.01 0.01 2 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 3 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 4 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 6 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 7 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 8 1 0.26 0.16 -0.10 -0.31 -0.27 0.10 0.23 0.12 -0.05 9 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 10 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 11 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 12 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 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 -0.32 -0.27 0.10 0.23 0.12 -0.05 19 20 21 A A A Frequencies -- 1164.8868 1221.9581 1247.3517 Red. masses -- 1.2574 1.1707 1.2330 Frc consts -- 1.0053 1.0299 1.1303 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9291 12.5483 7.7100 Depolar (P) -- 0.6630 0.0861 0.7500 Depolar (U) -- 0.7974 0.1585 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 -0.07 0.01 -0.02 2 1 0.16 0.00 0.01 0.43 0.03 0.12 0.33 -0.05 0.05 3 1 0.40 -0.20 0.00 -0.04 0.02 0.01 0.34 -0.06 0.09 4 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 5 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 6 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 7 1 0.16 0.01 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 -0.07 -0.09 9 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 10 1 -0.16 0.00 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 11 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 14 6 0.03 -0.06 0.02 0.03 0.03 -0.04 -0.07 -0.01 -0.02 15 1 -0.16 -0.01 -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 0.07 0.09 22 23 24 A A A Frequencies -- 1267.1598 1367.6812 1391.4759 Red. masses -- 1.3419 1.4593 1.8723 Frc consts -- 1.2695 1.6083 2.1358 IR Inten -- 6.2710 2.9092 0.0001 Raman Activ -- 0.0001 0.0003 23.8838 Depolar (P) -- 0.6827 0.6706 0.2105 Depolar (U) -- 0.8114 0.8028 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 2 1 -0.40 0.08 -0.07 0.20 -0.19 -0.02 0.19 -0.39 -0.03 3 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 4 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 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 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 10 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 -0.19 0.39 0.03 11 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 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 -0.07 -0.20 -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 -- 1411.7190 1414.3416 1575.1704 Red. masses -- 1.3658 1.9615 1.4012 Frc consts -- 1.6037 2.3118 2.0483 IR Inten -- 0.0008 1.1682 4.9013 Raman Activ -- 26.0943 0.0189 0.0001 Depolar (P) -- 0.7500 0.7487 0.6775 Depolar (U) -- 0.8571 0.8563 0.8077 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.05 0.04 -0.02 -0.08 -0.02 -0.01 0.02 2 1 0.08 -0.20 -0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 3 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 -0.03 -0.02 0.17 0.00 -0.50 0.00 6 6 -0.03 -0.05 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 7 1 -0.07 -0.19 0.04 0.12 0.39 -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 -0.03 0.05 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 10 1 -0.07 0.19 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.61 0.00 -0.03 0.02 0.17 0.00 -0.50 0.00 14 6 0.03 0.05 -0.05 0.04 0.02 -0.08 0.02 -0.01 -0.02 15 1 0.08 0.20 -0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 16 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9184 1677.6845 1679.5063 Red. masses -- 1.2445 1.4317 1.2232 Frc consts -- 1.8909 2.3742 2.0329 IR Inten -- 0.0000 0.2015 11.4997 Raman Activ -- 18.3223 0.0001 0.0374 Depolar (P) -- 0.7500 0.3459 0.7462 Depolar (U) -- 0.8571 0.5140 0.8547 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.01 0.07 0.03 0.01 -0.05 -0.03 2 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 0.07 0.31 -0.04 3 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 -0.07 0.14 0.30 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 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 0.31 9 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 10 1 -0.08 -0.26 0.01 -0.11 -0.34 0.03 0.07 0.34 -0.05 11 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.16 0.33 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 14 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 15 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.08 -0.34 -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 -- 1680.7367 1731.9812 3299.2750 Red. masses -- 1.2186 2.5150 1.0604 Frc consts -- 2.0282 4.4451 6.8007 IR Inten -- 0.0230 0.0000 18.3644 Raman Activ -- 18.7142 3.3573 1.7229 Depolar (P) -- 0.7470 0.7500 0.7136 Depolar (U) -- 0.8552 0.8571 0.8329 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.04 0.02 -0.11 -0.03 0.01 0.03 0.01 2 1 -0.08 -0.34 0.05 0.04 0.32 -0.06 0.05 -0.01 -0.31 3 1 0.06 -0.16 -0.34 -0.03 0.02 0.22 -0.13 -0.38 0.20 4 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 5 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 6 6 -0.01 -0.06 0.04 -0.02 -0.12 0.03 0.00 -0.02 0.01 7 1 -0.08 0.34 0.05 -0.04 0.32 0.06 0.04 0.01 -0.20 8 1 0.06 0.16 -0.34 0.03 0.02 -0.22 -0.09 0.27 0.14 9 6 0.01 -0.05 -0.03 -0.02 0.11 0.03 0.00 0.02 0.01 10 1 0.07 0.31 -0.04 -0.04 -0.32 0.06 0.03 -0.01 -0.18 11 1 -0.05 0.14 0.31 0.03 -0.02 -0.22 -0.08 -0.25 0.13 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 13 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.25 14 6 0.01 0.05 -0.03 0.02 0.11 -0.03 0.01 -0.03 0.01 15 1 0.07 -0.31 -0.04 0.04 -0.32 -0.06 0.05 0.01 -0.31 16 1 -0.05 -0.14 0.31 -0.03 -0.02 0.22 -0.13 0.37 0.19 34 35 36 A A A Frequencies -- 3299.7994 3304.0979 3306.1581 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7934 6.8399 6.8079 IR Inten -- 0.6503 0.0987 42.0141 Raman Activ -- 46.9834 148.3301 0.2610 Depolar (P) -- 0.7481 0.2698 0.3797 Depolar (U) -- 0.8559 0.4250 0.5505 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 0.04 -0.01 -0.27 -0.04 0.01 0.24 -0.05 0.01 0.32 3 1 -0.09 -0.26 0.13 0.11 0.31 -0.16 0.10 0.30 -0.15 4 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 5 1 -0.02 0.00 0.06 -0.14 0.00 0.35 0.00 0.00 -0.01 6 6 0.00 0.04 -0.02 0.00 0.02 -0.01 0.00 -0.03 0.02 7 1 -0.06 -0.02 0.37 -0.04 -0.01 0.20 0.06 0.01 -0.33 8 1 0.13 -0.39 -0.20 0.09 -0.27 -0.14 -0.11 0.31 0.16 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 -0.06 0.01 0.35 0.04 -0.01 -0.23 -0.06 0.02 0.35 11 1 0.12 0.36 -0.19 -0.10 -0.29 0.15 0.12 0.33 -0.17 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 13 1 -0.02 0.00 0.04 0.15 0.00 -0.37 -0.01 0.00 0.02 14 6 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.04 0.01 -0.27 0.04 0.01 -0.24 0.05 0.02 -0.33 16 1 -0.09 0.26 0.14 -0.11 0.31 0.16 -0.11 0.30 0.16 37 38 39 A A A Frequencies -- 3316.9575 3319.5360 3372.5608 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0510 7.0352 7.4696 IR Inten -- 26.5613 0.0064 6.2827 Raman Activ -- 0.0646 320.1872 0.1365 Depolar (P) -- 0.1598 0.1413 0.6881 Depolar (U) -- 0.2756 0.2476 0.8153 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 2 1 0.04 -0.01 -0.22 0.04 -0.01 -0.26 0.06 -0.03 -0.38 3 1 -0.02 -0.08 0.04 -0.04 -0.12 0.06 0.10 0.30 -0.15 4 6 0.02 0.00 -0.05 0.02 0.00 -0.04 0.00 0.00 0.00 5 1 -0.23 0.00 0.59 -0.21 0.00 0.51 0.00 0.00 0.00 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 -0.22 0.04 0.01 -0.26 -0.06 -0.03 0.36 8 1 -0.02 0.08 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 10 1 0.04 -0.01 -0.21 -0.04 0.02 0.27 0.05 -0.02 -0.34 11 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.09 0.28 -0.13 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 1 -0.23 0.00 0.57 0.21 0.00 -0.53 0.00 0.00 0.01 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 -0.21 -0.04 -0.02 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.1768 3378.5733 3383.0733 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4938 7.4896 7.4999 IR Inten -- 0.0306 0.0640 43.1443 Raman Activ -- 123.1814 94.5815 0.2026 Depolar (P) -- 0.6466 0.7427 0.6601 Depolar (U) -- 0.7854 0.8523 0.7953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.03 0.02 0.03 -0.05 0.01 0.02 -0.04 2 1 0.04 -0.02 -0.26 -0.07 0.03 0.44 -0.05 0.03 0.34 3 1 0.07 0.22 -0.11 -0.11 -0.33 0.16 -0.08 -0.25 0.12 4 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 5 1 0.06 0.00 -0.16 -0.02 0.00 0.04 -0.06 0.00 0.15 6 6 -0.02 0.03 0.05 -0.01 0.01 0.03 0.01 -0.02 -0.04 7 1 0.07 0.03 -0.44 0.04 0.02 -0.27 -0.06 -0.03 0.36 8 1 0.12 -0.35 -0.17 0.07 -0.19 -0.09 -0.09 0.26 0.13 9 6 0.01 0.02 -0.03 -0.02 -0.03 0.05 0.01 0.02 -0.04 10 1 -0.04 0.02 0.25 0.07 -0.03 -0.44 -0.06 0.03 0.39 11 1 -0.07 -0.22 0.10 0.11 0.33 -0.16 -0.10 -0.29 0.14 12 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 13 1 -0.06 0.00 0.15 0.01 0.00 -0.03 -0.07 0.00 0.16 14 6 0.01 -0.03 -0.05 0.01 -0.02 -0.04 0.01 -0.02 -0.04 15 1 -0.07 -0.03 0.40 -0.05 -0.02 0.31 -0.06 -0.03 0.36 16 1 -0.11 0.33 0.16 -0.08 0.23 0.11 -0.09 0.27 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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.09446 447.48696 730.22027 X 0.99990 -0.00103 -0.01386 Y 0.00103 1.00000 -0.00002 Z 0.01386 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19356 0.11861 Rotational constants (GHZ): 4.59111 4.03306 2.47150 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.3 (Joules/Mol) 95.77301 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.40 569.68 603.12 607.42 715.27 (Kelvin) 759.96 827.13 1260.72 1261.33 1302.45 1308.87 1466.32 1564.23 1578.62 1593.26 1633.49 1636.29 1676.01 1758.12 1794.66 1823.16 1967.79 2002.02 2031.15 2034.92 2266.32 2310.56 2413.81 2416.43 2418.20 2491.93 4746.91 4747.67 4753.85 4756.82 4772.36 4776.07 4852.36 4860.44 4861.01 4867.48 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.359 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.785 1.422 0.885 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 0.812413D-57 -57.090223 -131.455097 Total V=0 0.129360D+14 13.111801 30.191037 Vib (Bot) 0.216654D-69 -69.664233 -160.407823 Vib (Bot) 1 0.948303D+00 -0.023053 -0.053081 Vib (Bot) 2 0.451485D+00 -0.345357 -0.795213 Vib (Bot) 3 0.419140D+00 -0.377641 -0.869551 Vib (Bot) 4 0.415220D+00 -0.381722 -0.878947 Vib (Bot) 5 0.331438D+00 -0.479598 -1.104316 Vib (Bot) 6 0.303290D+00 -0.518142 -1.193066 Vib (Bot) 7 0.266424D+00 -0.574426 -1.322665 Vib (V=0) 0.344978D+01 0.537791 1.238310 Vib (V=0) 1 0.157204D+01 0.196465 0.452377 Vib (V=0) 2 0.117368D+01 0.069548 0.160140 Vib (V=0) 3 0.115244D+01 0.061618 0.141882 Vib (V=0) 4 0.114993D+01 0.060671 0.139700 Vib (V=0) 5 0.109988D+01 0.041344 0.095197 Vib (V=0) 6 0.108479D+01 0.035348 0.081391 Vib (V=0) 7 0.106655D+01 0.027982 0.064432 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128296D+06 5.108212 11.762093 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000039012 0.000048595 -0.000083348 2 1 -0.000030031 -0.000065262 0.000015925 3 1 -0.000009919 -0.000005994 0.000018601 4 6 -0.000013401 0.000009835 -0.000043310 5 1 0.000029230 0.000020392 -0.000001276 6 6 -0.000045054 -0.000001621 -0.000029494 7 1 0.000019956 -0.000021511 0.000001540 8 1 0.000032010 -0.000019327 0.000007921 9 6 -0.000020942 -0.000065027 -0.000054621 10 1 0.000007845 0.000080508 -0.000019177 11 1 -0.000052049 0.000044781 0.000000232 12 6 0.000059458 -0.000010248 0.000163209 13 1 0.000010567 -0.000016008 0.000010225 14 6 0.000025729 -0.000097766 0.000037601 15 1 -0.000034421 0.000074752 -0.000013209 16 1 -0.000017988 0.000023901 -0.000010822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000163209 RMS 0.000044487 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000051821 RMS 0.000018705 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 --- -0.05314 0.00391 0.00962 0.01055 0.01148 Eigenvalues --- 0.01444 0.01702 0.02040 0.02290 0.02522 Eigenvalues --- 0.02653 0.03355 0.03738 0.04112 0.04249 Eigenvalues --- 0.04707 0.05575 0.05783 0.06160 0.06504 Eigenvalues --- 0.06554 0.07262 0.07411 0.08021 0.08537 Eigenvalues --- 0.09337 0.10158 0.12723 0.32716 0.34094 Eigenvalues --- 0.35865 0.38713 0.38895 0.39100 0.39176 Eigenvalues --- 0.39535 0.39569 0.39674 0.39798 0.42875 Eigenvalues --- 0.45844 0.50565 Eigenvectors required to have negative eigenvalues: R4 R10 R11 D20 R17 1 0.52463 -0.38900 -0.21514 -0.15841 -0.13740 R3 D57 R6 D23 R15 1 -0.13733 -0.13381 0.13320 -0.13202 0.12921 Angle between quadratic step and forces= 56.97 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00060109 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R2 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R3 2.62539 0.00000 0.00000 -0.00006 -0.00006 2.62534 R4 3.81827 0.00002 0.00000 -0.00021 -0.00021 3.81806 R5 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R6 2.62520 0.00002 0.00000 0.00014 0.00014 2.62534 R7 5.44149 -0.00005 0.00000 -0.00095 -0.00095 5.44054 R8 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R9 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R10 3.81853 0.00002 0.00000 -0.00047 -0.00047 3.81806 R11 4.64318 0.00000 0.00000 0.00012 0.00012 4.64331 R12 4.97092 0.00003 0.00000 0.00224 0.00224 4.97316 R13 2.02999 -0.00001 0.00000 0.00003 0.00003 2.03002 R14 2.03320 0.00004 0.00000 0.00013 0.00013 2.03333 R15 2.62525 -0.00002 0.00000 0.00009 0.00009 2.62534 R16 2.03305 -0.00001 0.00000 0.00001 0.00001 2.03306 R17 2.62548 -0.00003 0.00000 -0.00015 -0.00015 2.62534 R18 2.03002 -0.00001 0.00000 0.00000 0.00000 2.03002 R19 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 A1 1.98626 0.00002 0.00000 0.00026 0.00026 1.98651 A2 2.07504 -0.00003 0.00000 -0.00029 -0.00029 2.07474 A3 1.68229 0.00004 0.00000 0.00087 0.00087 1.68316 A4 2.07719 0.00000 0.00000 -0.00011 -0.00011 2.07707 A5 1.75537 0.00000 0.00000 -0.00009 -0.00009 1.75528 A6 1.77808 -0.00001 0.00000 -0.00045 -0.00045 1.77762 A7 2.06310 -0.00001 0.00000 -0.00028 -0.00028 2.06283 A8 2.10309 0.00000 0.00000 0.00005 0.00005 2.10314 A9 1.17911 0.00001 0.00000 0.00001 0.00001 1.17911 A10 2.06270 0.00001 0.00000 0.00013 0.00013 2.06283 A11 2.13822 -0.00002 0.00000 -0.00055 -0.00055 2.13767 A12 1.17890 0.00000 0.00000 0.00021 0.00021 1.17911 A13 2.07500 -0.00001 0.00000 -0.00025 -0.00025 2.07474 A14 2.07739 0.00000 0.00000 -0.00031 -0.00031 2.07708 A15 1.77738 0.00000 0.00000 0.00024 0.00024 1.77762 A16 1.98644 0.00001 0.00000 0.00008 0.00008 1.98651 A17 1.68285 0.00001 0.00000 0.00031 0.00031 1.68316 A18 1.20179 0.00001 0.00000 -0.00063 -0.00063 1.20116 A19 1.68239 0.00004 0.00000 0.00077 0.00077 1.68316 A20 1.75460 0.00001 0.00000 0.00068 0.00068 1.75528 A21 1.77758 -0.00002 0.00000 0.00004 0.00004 1.77762 A22 1.43533 0.00004 0.00000 0.00035 0.00035 1.43569 A23 2.22231 -0.00002 0.00000 -0.00003 -0.00003 2.22228 A24 1.98674 -0.00001 0.00000 -0.00023 -0.00023 1.98651 A25 2.07525 -0.00004 0.00000 -0.00051 -0.00051 2.07474 A26 2.07716 0.00003 0.00000 -0.00009 -0.00009 2.07707 A27 1.17874 0.00003 0.00000 0.00038 0.00038 1.17911 A28 2.13817 -0.00002 0.00000 -0.00050 -0.00050 2.13767 A29 1.17921 0.00001 0.00000 -0.00010 -0.00010 1.17911 A30 2.06303 -0.00003 0.00000 -0.00020 -0.00020 2.06283 A31 2.10274 0.00004 0.00000 0.00040 0.00040 2.10314 A32 2.06318 -0.00002 0.00000 -0.00035 -0.00035 2.06283 A33 1.77790 -0.00001 0.00000 -0.00028 -0.00028 1.77762 A34 1.68217 0.00005 0.00000 0.00099 0.00099 1.68316 A35 1.75514 0.00001 0.00000 0.00014 0.00014 1.75528 A36 2.07493 -0.00002 0.00000 -0.00018 -0.00018 2.07474 A37 2.07739 -0.00001 0.00000 -0.00031 -0.00031 2.07707 A38 1.98647 0.00001 0.00000 0.00005 0.00005 1.98651 D1 2.87073 -0.00002 0.00000 0.00030 0.00030 2.87103 D2 -0.62507 -0.00002 0.00000 0.00003 0.00003 -0.62503 D3 -1.38792 -0.00003 0.00000 -0.00027 -0.00027 -1.38819 D4 0.31506 0.00001 0.00000 0.00050 0.00050 0.31556 D5 3.10245 0.00001 0.00000 0.00023 0.00023 3.10268 D6 2.33960 -0.00001 0.00000 -0.00007 -0.00007 2.33952 D7 -1.59320 0.00001 0.00000 0.00096 0.00095 -1.59224 D8 1.19419 0.00001 0.00000 0.00069 0.00069 1.19487 D9 0.43133 0.00000 0.00000 0.00038 0.00038 0.43171 D10 1.15948 -0.00002 0.00000 -0.00109 -0.00109 1.15839 D11 -3.00586 -0.00003 0.00000 -0.00104 -0.00104 -3.00690 D12 -0.98594 -0.00001 0.00000 -0.00070 -0.00070 -0.98664 D13 -3.10392 0.00001 0.00000 -0.00061 -0.00061 -3.10453 D14 -0.98607 0.00000 0.00000 -0.00057 -0.00057 -0.98664 D15 1.03385 0.00002 0.00000 -0.00023 -0.00023 1.03362 D16 -0.95857 0.00000 0.00000 -0.00093 -0.00093 -0.95950 D17 1.15928 -0.00001 0.00000 -0.00089 -0.00089 1.15839 D18 -3.10398 0.00002 0.00000 -0.00055 -0.00055 -3.10453 D19 0.62448 0.00000 0.00000 0.00056 0.00056 0.62503 D20 -3.10236 0.00000 0.00000 -0.00032 -0.00032 -3.10268 D21 -1.19500 -0.00001 0.00000 0.00013 0.00013 -1.19487 D22 -2.87124 0.00000 0.00000 0.00021 0.00021 -2.87103 D23 -0.31490 -0.00001 0.00000 -0.00067 -0.00067 -0.31557 D24 1.59246 -0.00001 0.00000 -0.00022 -0.00022 1.59224 D25 1.38741 0.00002 0.00000 0.00078 0.00078 1.38819 D26 -2.33943 0.00001 0.00000 -0.00009 -0.00009 -2.33953 D27 -0.43207 0.00001 0.00000 0.00035 0.00035 -0.43172 D28 -3.14047 -0.00002 0.00000 -0.00112 -0.00112 -3.14159 D29 1.22188 -0.00001 0.00000 -0.00118 -0.00118 1.22071 D30 -0.69937 -0.00001 0.00000 -0.00081 -0.00081 -0.70018 D31 -1.21937 -0.00002 0.00000 -0.00134 -0.00134 -1.22071 D32 -3.14020 -0.00001 0.00000 -0.00139 -0.00139 -3.14159 D33 1.22173 -0.00001 0.00000 -0.00102 -0.00102 1.22071 D34 0.70113 -0.00001 0.00000 -0.00095 -0.00095 0.70018 D35 -1.21970 0.00000 0.00000 -0.00101 -0.00101 -1.22071 D36 -3.14095 0.00001 0.00000 -0.00064 -0.00064 -3.14159 D37 2.29899 0.00000 0.00000 0.00057 0.00057 2.29956 D38 -1.39965 -0.00001 0.00000 -0.00036 -0.00036 -1.40001 D39 -1.15743 0.00001 0.00000 -0.00097 -0.00097 -1.15839 D40 3.10561 0.00000 0.00000 -0.00108 -0.00108 3.10454 D41 0.96075 -0.00002 0.00000 -0.00125 -0.00125 0.95950 D42 3.00776 0.00002 0.00000 -0.00086 -0.00086 3.00690 D43 0.98761 0.00001 0.00000 -0.00097 -0.00097 0.98664 D44 -1.15725 -0.00001 0.00000 -0.00114 -0.00114 -1.15839 D45 2.13461 0.00000 0.00000 -0.00085 -0.00085 2.13377 D46 -0.43211 0.00001 0.00000 0.00039 0.00039 -0.43172 D47 1.59223 0.00000 0.00000 0.00001 0.00001 1.59224 D48 -1.19543 0.00000 0.00000 0.00056 0.00056 -1.19487 D49 -0.41279 0.00002 0.00000 0.00114 0.00114 -0.41166 D50 1.61155 0.00001 0.00000 0.00075 0.00075 1.61230 D51 -1.17612 0.00001 0.00000 0.00130 0.00130 -1.17482 D52 1.38703 0.00003 0.00000 0.00116 0.00116 1.38819 D53 -2.87181 0.00002 0.00000 0.00078 0.00078 -2.87103 D54 0.62370 0.00002 0.00000 0.00133 0.00133 0.62503 D55 -2.33910 0.00000 0.00000 -0.00042 -0.00042 -2.33953 D56 -0.31476 -0.00001 0.00000 -0.00081 -0.00081 -0.31557 D57 -3.10242 -0.00001 0.00000 -0.00026 -0.00026 -3.10268 D58 0.43128 0.00000 0.00000 0.00043 0.00043 0.43171 D59 -1.38768 -0.00004 0.00000 -0.00051 -0.00051 -1.38819 D60 2.33923 0.00000 0.00000 0.00030 0.00030 2.33952 D61 1.19442 0.00002 0.00000 0.00046 0.00046 1.19487 D62 -0.62454 -0.00003 0.00000 -0.00049 -0.00049 -0.62503 D63 3.10237 0.00002 0.00000 0.00032 0.00032 3.10268 D64 -1.59322 0.00002 0.00000 0.00098 0.00098 -1.59224 D65 2.87101 -0.00003 0.00000 0.00003 0.00003 2.87103 D66 0.31473 0.00002 0.00000 0.00084 0.00084 0.31557 Item Value Threshold Converged? 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