Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1576. 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 15-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------ 3-3 TS ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.38593 0.83342 1.99485 H 3.06672 0.03149 2.19069 H 2.77225 1.74301 2.40509 C 1.055 0.39587 2.63996 H 0.71681 1.06728 3.40137 H 1.25592 -0.56381 3.06839 C -0.36867 0.99586 -0.06171 H -1.24704 1.44337 -0.47776 C 0.83852 1.39273 -0.64684 H 0.74881 2.09951 -1.44516 C -0.58489 0.14779 1.03086 H -1.54201 0.42679 1.41943 H -0.59274 -0.88459 0.74975 C 2.14812 1.04628 -0.29384 H 2.45447 0.11719 -0.72725 H 2.76021 1.84115 -0.66588 Add virtual bond connecting atoms C11 and C4 Dist= 4.37D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.37D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.07 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5424 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.3108 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.07 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.3108 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.399 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.3999 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3999 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.07 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.07 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.7078 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.0618 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 108.408 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 113.1006 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 109.7898 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 110.5834 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 113.1006 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 105.0618 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 110.5834 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 109.7078 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 109.7898 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 108.408 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 115.2829 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 115.4705 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 129.1661 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 115.2829 calculate D2E/DX2 analytically ! ! A17 A(7,9,14) 129.1661 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 115.4705 calculate D2E/DX2 analytically ! ! A19 A(4,11,7) 111.6426 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 110.7275 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 106.961 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 105.2855 calculate D2E/DX2 analytically ! ! A23 A(7,11,13) 112.3708 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 109.9028 calculate D2E/DX2 analytically ! ! A25 A(1,14,9) 111.6426 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 106.961 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 110.7275 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 112.3708 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 105.2855 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 109.9028 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 119.6334 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -116.7678 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -119.6334 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 123.5988 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -123.5988 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 116.7678 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) 0.0 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,9) 143.6557 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 20.3503 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -99.382 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,9) -96.5117 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 140.1829 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 20.4506 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,9) 28.9766 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -94.3288 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 145.9389 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,7) -28.9766 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) -145.9389 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) 94.3288 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,7) 96.5117 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -20.4506 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) -140.1829 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,7) -143.6557 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) 99.382 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) -20.3503 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.0 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,14) 176.5511 calculate D2E/DX2 analytically ! ! D30 D(11,7,9,10) -176.5511 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,14) 0.0 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,4) -140.746 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,12) -20.5359 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,13) 99.0754 calculate D2E/DX2 analytically ! ! D35 D(9,7,11,4) 35.7997 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,12) 156.0098 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,13) -84.3788 calculate D2E/DX2 analytically ! ! D38 D(7,9,14,1) -35.7997 calculate D2E/DX2 analytically ! ! D39 D(7,9,14,15) 84.3788 calculate D2E/DX2 analytically ! ! D40 D(7,9,14,16) -156.0098 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,1) 140.746 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) -99.0754 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) 20.5359 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 2.385931 0.833417 1.994854 2 1 0 3.066715 0.031493 2.190688 3 1 0 2.772253 1.743013 2.405086 4 6 0 1.054997 0.395870 2.639962 5 1 0 0.716811 1.067282 3.401366 6 1 0 1.255923 -0.563808 3.068386 7 6 0 -0.368670 0.995860 -0.061710 8 1 0 -1.247042 1.443373 -0.477757 9 6 0 0.838524 1.392727 -0.646842 10 1 0 0.748813 2.099514 -1.445155 11 6 0 -0.584894 0.147794 1.030859 12 1 0 -1.542013 0.426788 1.419427 13 1 0 -0.592737 -0.884589 0.749747 14 6 0 2.148120 1.046277 -0.293844 15 1 0 2.454472 0.117187 -0.727248 16 1 0 2.760215 1.841154 -0.665880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.749849 0.000000 4 C 1.542400 2.093234 2.195206 0.000000 5 H 2.195206 2.839128 2.382022 1.070000 0.000000 6 H 2.093234 2.098502 2.839128 1.070000 1.749849 7 C 3.441463 4.219617 4.063092 3.112210 3.629913 8 H 4.436704 5.265216 4.955330 4.014576 4.364145 9 C 3.112210 3.856082 3.629913 3.441463 4.063092 10 H 4.014576 4.782127 4.364145 4.436704 4.955330 11 C 3.197681 3.833142 3.962785 2.310844 2.856432 12 H 3.990640 4.689507 4.617019 2.869691 3.072557 13 H 3.657089 4.038207 4.579039 2.815585 3.543417 14 C 2.310844 2.836636 2.856432 3.197681 3.962785 15 H 2.815585 2.982706 3.543417 3.657089 4.579039 16 H 2.869691 3.395407 3.072557 3.990640 4.617019 6 7 8 9 10 6 H 0.000000 7 C 3.856082 0.000000 8 H 4.782127 1.070000 0.000000 9 C 4.219617 1.399000 2.093022 0.000000 10 H 5.265216 2.093022 2.312967 1.070000 0.000000 11 C 2.836636 1.399884 2.095921 2.527975 3.423249 12 H 3.395407 1.973409 2.172501 3.296887 4.031343 13 H 2.982706 2.060281 2.711879 3.030700 3.939825 14 C 3.833142 2.527975 3.423249 1.399884 2.095921 15 H 4.038207 3.030700 3.939825 2.060281 2.711879 16 H 4.689507 3.296887 4.031343 1.973409 2.172501 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.751944 0.000000 14 C 3.167250 4.115355 3.511356 0.000000 15 H 3.511356 4.547083 3.531367 1.070000 0.000000 16 H 4.115355 4.985790 4.547083 1.070000 1.751944 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193829 -1.682830 0.771200 2 1 0 1.116347 -2.148177 1.049251 3 1 0 -0.625947 -2.227463 1.191011 4 6 0 0.193829 -1.682830 -0.771200 5 1 0 -0.625947 -2.227463 -1.191011 6 1 0 1.116347 -2.148177 -1.049251 7 6 0 -0.436538 1.364029 -0.699500 8 1 0 -1.044822 2.116397 -1.156484 9 6 0 -0.436538 1.364029 0.699500 10 1 0 -1.044822 2.116397 1.156484 11 6 0 0.193829 0.480493 -1.583625 12 1 0 -0.366664 0.543544 -2.492895 13 1 0 1.214368 0.745549 -1.765684 14 6 0 0.193829 0.480493 1.583625 15 1 0 1.214368 0.745549 1.765684 16 1 0 -0.366664 0.543544 2.492895 --------------------------------------------------------------------- Rotational constants (GHZ): 4.0957281 3.0951575 1.9037148 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A' symmetry. There are 37 symmetry adapted cartesian basis functions of A" symmetry. There are 37 symmetry adapted basis functions of A' symmetry. There are 37 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 215.4915555164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.31D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.493606448 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0040 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.28D-02 6.12D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 5.25D-03 2.48D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 1.68D-04 2.55D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 1.41D-06 2.82D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.43D-08 2.05D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 1.25D-10 1.33D-06. 24 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 8.16D-13 1.40D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 4.73D-15 8.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 172 with 27 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 -- -11.19331 -11.19295 -11.18339 -11.18322 -11.16524 Alpha occ. eigenvalues -- -11.16486 -1.08190 -0.99673 -0.99444 -0.85607 Alpha occ. eigenvalues -- -0.79903 -0.69785 -0.65475 -0.61796 -0.58699 Alpha occ. eigenvalues -- -0.56472 -0.52338 -0.51810 -0.51507 -0.49145 Alpha occ. eigenvalues -- -0.40753 -0.30939 -0.30340 Alpha virt. eigenvalues -- 0.12414 0.13899 0.25826 0.26692 0.28987 Alpha virt. eigenvalues -- 0.31553 0.32929 0.34066 0.35623 0.39533 Alpha virt. eigenvalues -- 0.40172 0.41974 0.44559 0.44903 0.48450 Alpha virt. eigenvalues -- 0.60259 0.63324 0.82548 0.84433 0.95473 Alpha virt. eigenvalues -- 0.98710 1.01685 1.01832 1.05122 1.08288 Alpha virt. eigenvalues -- 1.08521 1.09576 1.11168 1.16743 1.17182 Alpha virt. eigenvalues -- 1.18052 1.24276 1.30601 1.31133 1.35788 Alpha virt. eigenvalues -- 1.36010 1.36811 1.37442 1.38595 1.39922 Alpha virt. eigenvalues -- 1.42092 1.43701 1.43759 1.50031 1.67747 Alpha virt. eigenvalues -- 1.70720 1.82588 1.92350 2.10813 2.19953 Alpha virt. eigenvalues -- 2.55066 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.298226 0.374840 0.374454 0.286412 -0.045768 -0.060581 2 H 0.374840 0.527792 -0.037427 -0.060581 0.003865 -0.005163 3 H 0.374454 -0.037427 0.506827 -0.045768 -0.002907 0.003865 4 C 0.286412 -0.060581 -0.045768 5.298226 0.374454 0.374840 5 H -0.045768 0.003865 -0.002907 0.374454 0.506827 -0.037427 6 H -0.060581 -0.005163 0.003865 0.374840 -0.037427 0.527792 7 C -0.008469 0.000038 0.000081 -0.009759 -0.000284 0.000075 8 H -0.000011 0.000000 0.000002 0.000929 -0.000012 -0.000002 9 C -0.009759 0.000075 -0.000284 -0.008469 0.000081 0.000038 10 H 0.000929 -0.000002 -0.000012 -0.000011 0.000002 0.000000 11 C -0.009159 0.000758 0.000556 0.220960 -0.005381 -0.005981 12 H 0.000190 -0.000004 -0.000005 -0.003762 0.000179 0.000004 13 H -0.000467 0.000013 0.000000 -0.006189 0.000004 0.000028 14 C 0.220960 -0.005981 -0.005381 -0.009159 0.000556 0.000758 15 H -0.006189 0.000028 0.000004 -0.000467 0.000000 0.000013 16 H -0.003762 0.000004 0.000179 0.000190 -0.000005 -0.000004 7 8 9 10 11 12 1 C -0.008469 -0.000011 -0.009759 0.000929 -0.009159 0.000190 2 H 0.000038 0.000000 0.000075 -0.000002 0.000758 -0.000004 3 H 0.000081 0.000002 -0.000284 -0.000012 0.000556 -0.000005 4 C -0.009759 0.000929 -0.008469 -0.000011 0.220960 -0.003762 5 H -0.000284 -0.000012 0.000081 0.000002 -0.005381 0.000179 6 H 0.000075 -0.000002 0.000038 0.000000 -0.005981 0.000004 7 C 5.326463 0.408079 0.515672 -0.048613 0.285387 -0.077075 8 H 0.408079 0.475610 -0.048613 -0.002435 -0.054566 -0.006370 9 C 0.515672 -0.048613 5.326463 0.408079 -0.073307 0.004678 10 H -0.048613 -0.002435 0.408079 0.475610 0.002132 -0.000057 11 C 0.285387 -0.054566 -0.073307 0.002132 5.255256 0.387620 12 H -0.077075 -0.006370 0.004678 -0.000057 0.387620 0.531310 13 H -0.070101 0.003286 -0.002929 -0.000040 0.390337 -0.035283 14 C -0.073307 0.002132 0.285387 -0.054566 -0.005317 -0.000046 15 H -0.002929 -0.000040 -0.070101 0.003286 0.000540 -0.000016 16 H 0.004678 -0.000057 -0.077075 -0.006370 -0.000046 0.000002 13 14 15 16 1 C -0.000467 0.220960 -0.006189 -0.003762 2 H 0.000013 -0.005981 0.000028 0.000004 3 H 0.000000 -0.005381 0.000004 0.000179 4 C -0.006189 -0.009159 -0.000467 0.000190 5 H 0.000004 0.000556 0.000000 -0.000005 6 H 0.000028 0.000758 0.000013 -0.000004 7 C -0.070101 -0.073307 -0.002929 0.004678 8 H 0.003286 0.002132 -0.000040 -0.000057 9 C -0.002929 0.285387 -0.070101 -0.077075 10 H -0.000040 -0.054566 0.003286 -0.006370 11 C 0.390337 -0.005317 0.000540 -0.000046 12 H -0.035283 -0.000046 -0.000016 0.000002 13 H 0.497223 0.000540 0.000289 -0.000016 14 C 0.000540 5.255256 0.390337 0.387620 15 H 0.000289 0.390337 0.497223 -0.035283 16 H -0.000016 0.387620 -0.035283 0.531310 Mulliken charges: 1 1 C -0.411846 2 H 0.201745 3 H 0.205818 4 C -0.411846 5 H 0.205818 6 H 0.201745 7 C -0.249937 8 H 0.222069 9 C -0.249937 10 H 0.222069 11 C -0.389789 12 H 0.198637 13 H 0.223305 14 C -0.389789 15 H 0.223305 16 H 0.198637 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004283 4 C -0.004283 7 C -0.027869 9 C -0.027869 11 C 0.032152 14 C 0.032152 APT charges: 1 1 C -1.040069 2 H 0.513960 3 H 0.535715 4 C -1.040069 5 H 0.535715 6 H 0.513960 7 C -0.449988 8 H 0.583355 9 C -0.449988 10 H 0.583355 11 C -1.125332 12 H 0.499831 13 H 0.482528 14 C -1.125332 15 H 0.482528 16 H 0.499831 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009605 4 C 0.009605 7 C 0.133368 9 C 0.133368 11 C -0.142973 14 C -0.142973 Electronic spatial extent (au): = 690.9998 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1217 Y= -0.0453 Z= 0.0000 Tot= 0.1299 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7818 YY= -35.4201 ZZ= -37.5145 XY= -1.1105 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5430 YY= 1.8187 ZZ= -0.2757 XY= -1.1105 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.3413 YYY= -8.3372 ZZZ= 0.0000 XYY= -3.2256 XXY= -0.3520 XXZ= 0.0000 XZZ= -1.8983 YZZ= 6.1788 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.3590 YYYY= -468.6684 ZZZZ= -377.4017 XXXY= 37.5199 XXXZ= 0.0000 YYYX= 26.7804 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -86.1342 XXZZ= -74.7228 YYZZ= -137.5751 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 11.6917 N-N= 2.154915555164D+02 E-N=-9.685372816255D+02 KE= 2.305704250263D+02 Symmetry A' KE= 1.184369009685D+02 Symmetry A" KE= 1.121335240578D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.903 -8.571 79.054 0.000 0.000 73.926 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.045111804 -0.012388705 -0.031462859 2 1 0.012739391 -0.002495273 -0.019447760 3 1 -0.001133528 0.012675015 -0.013805678 4 6 0.005422891 0.004224675 -0.055957223 5 1 -0.015615971 0.007913883 -0.006785982 6 1 -0.019047980 -0.012945434 -0.004040297 7 6 0.077029050 0.044837151 -0.060943003 8 1 -0.002894817 0.008384190 0.000114663 9 6 -0.103622093 -0.014552268 0.026619309 10 1 -0.002605802 0.008479204 -0.000025424 11 6 0.021040112 -0.006401692 0.053564518 12 1 -0.003909593 -0.008219525 0.021772411 13 1 0.015407803 -0.012337492 0.014743566 14 6 0.031505198 -0.002961275 0.048492050 15 1 0.009144936 -0.014396421 0.017779202 16 1 0.021652208 0.000183967 0.009382507 ------------------------------------------------------------------- Cartesian Forces: Max 0.103622093 RMS 0.029105423 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.075917935 RMS 0.017459877 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.05871 -0.00867 -0.00073 0.00071 0.01036 Eigenvalues --- 0.01614 0.02105 0.02283 0.02655 0.03795 Eigenvalues --- 0.03846 0.04097 0.04647 0.04798 0.05169 Eigenvalues --- 0.05343 0.05792 0.06761 0.07075 0.07332 Eigenvalues --- 0.07406 0.09594 0.10682 0.14727 0.15091 Eigenvalues --- 0.15881 0.17389 0.18919 0.26382 0.39808 Eigenvalues --- 0.39829 0.39999 0.40029 0.40062 0.40390 Eigenvalues --- 0.40462 0.40580 0.40682 0.40979 0.43386 Eigenvalues --- 0.49632 0.50670 Eigenvectors required to have negative eigenvalues: R4 R7 R3 D42 D34 1 0.62126 0.62126 -0.16782 -0.15230 0.15230 D37 D39 D5 D1 A26 1 0.12002 -0.12002 -0.08571 0.08571 -0.08152 RFO step: Lambda0=5.862589707D-02 Lambda=-9.21486782D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.301 Iteration 1 RMS(Cart)= 0.04324672 RMS(Int)= 0.00186633 Iteration 2 RMS(Cart)= 0.00199314 RMS(Int)= 0.00082338 Iteration 3 RMS(Cart)= 0.00000134 RMS(Int)= 0.00082338 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082338 ClnCor: largest displacement from symmetrization is 2.39D-01 for atom 16. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00642 0.00000 0.00243 0.00243 2.02444 R2 2.02201 0.00507 0.00000 0.00054 0.00054 2.02255 R3 2.91471 -0.02440 0.00000 -0.08340 -0.08380 2.83091 R4 4.36686 -0.07592 0.00000 0.21178 0.21148 4.57835 R5 2.02201 0.00507 0.00000 0.00206 0.00206 2.02407 R6 2.02201 0.00642 0.00000 0.00309 0.00309 2.02510 R7 4.36686 -0.07592 0.00000 -0.07667 -0.07667 4.29019 R8 2.02201 0.00584 0.00000 0.00321 0.00321 2.02522 R9 2.64373 -0.06534 0.00000 -0.01680 -0.01639 2.62733 R10 2.64540 0.04990 0.00000 0.00662 0.00688 2.65227 R11 2.02201 0.00584 0.00000 0.00395 0.00395 2.02596 R12 2.64540 0.04990 0.00000 -0.00277 -0.00250 2.64290 R13 2.02201 0.00926 0.00000 0.00479 0.00479 2.02680 R14 2.02201 0.00792 0.00000 0.00217 0.00217 2.02418 R15 2.02201 0.00792 0.00000 -0.00032 -0.00032 2.02169 R16 2.02201 0.00926 0.00000 0.00349 0.00349 2.02550 A1 1.91476 0.00527 0.00000 0.02380 0.02113 1.93589 A2 1.83367 0.00839 0.00000 0.03719 0.03645 1.87012 A3 1.89208 -0.01486 0.00000 -0.04685 -0.04627 1.84580 A4 1.97398 0.00451 0.00000 0.03975 0.03883 2.01281 A5 1.91619 -0.01244 0.00000 -0.03185 -0.03114 1.88505 A6 1.93004 0.00919 0.00000 -0.02231 -0.02301 1.90703 A7 1.97398 0.00451 0.00000 0.02513 0.02530 1.99927 A8 1.83367 0.00839 0.00000 0.02892 0.02989 1.86357 A9 1.93004 0.00919 0.00000 0.03025 0.02989 1.95993 A10 1.91476 0.00527 0.00000 0.01598 0.01323 1.92799 A11 1.91619 -0.01244 0.00000 -0.04791 -0.04830 1.86789 A12 1.89208 -0.01486 0.00000 -0.05235 -0.05291 1.83916 A13 2.01207 -0.00236 0.00000 -0.00624 -0.00612 2.00594 A14 2.01534 0.00233 0.00000 -0.00005 -0.00001 2.01533 A15 2.25437 -0.00009 0.00000 0.00541 0.00514 2.25951 A16 2.01207 -0.00236 0.00000 -0.00575 -0.00572 2.00635 A17 2.25437 -0.00009 0.00000 -0.00009 -0.00039 2.25398 A18 2.01534 0.00233 0.00000 0.00463 0.00467 2.02001 A19 1.94853 -0.00970 0.00000 0.01359 0.01379 1.96232 A20 1.93256 -0.00958 0.00000 -0.02627 -0.02704 1.90552 A21 1.86682 -0.01356 0.00000 -0.05151 -0.05138 1.81544 A22 1.83758 0.01503 0.00000 0.01717 0.01752 1.85510 A23 1.96124 0.01601 0.00000 0.03661 0.03631 1.99756 A24 1.91817 0.00205 0.00000 0.01149 0.00973 1.92790 A25 1.94853 -0.00970 0.00000 -0.04728 -0.04709 1.90144 A26 1.86682 -0.01356 0.00000 -0.06205 -0.06122 1.80560 A27 1.93256 -0.00958 0.00000 0.00206 0.00255 1.93511 A28 1.96124 0.01601 0.00000 0.05673 0.05381 2.01506 A29 1.83758 0.01503 0.00000 0.02832 0.02766 1.86524 A30 1.91817 0.00205 0.00000 0.02528 0.02342 1.94159 D1 2.08800 0.01431 0.00000 0.03101 0.03198 2.11997 D2 0.00000 0.00000 0.00000 -0.02096 -0.02028 -0.02028 D3 -2.03798 0.00830 0.00000 0.00965 0.01025 -2.02774 D4 0.00000 0.00000 0.00000 -0.04390 -0.04452 -0.04452 D5 -2.08800 -0.01431 0.00000 -0.09587 -0.09677 -2.18477 D6 2.15721 -0.00602 0.00000 -0.06526 -0.06625 2.09096 D7 -2.15721 0.00602 0.00000 -0.01432 -0.01395 -2.17116 D8 2.03798 -0.00830 0.00000 -0.06629 -0.06621 1.97177 D9 0.00000 0.00000 0.00000 -0.03568 -0.03569 -0.03569 D10 2.50726 0.00744 0.00000 0.04775 0.04804 2.55530 D11 0.35518 0.00275 0.00000 0.04861 0.04775 0.40293 D12 -1.73454 0.01397 0.00000 0.05470 0.05463 -1.67992 D13 -1.68445 -0.00250 0.00000 0.02951 0.03006 -1.65439 D14 2.44665 -0.00720 0.00000 0.03038 0.02978 2.47643 D15 0.35693 0.00403 0.00000 0.03646 0.03665 0.39358 D16 0.50574 0.00087 0.00000 0.04180 0.04181 0.54755 D17 -1.64635 -0.00383 0.00000 0.04267 0.04153 -1.60482 D18 2.54711 0.00740 0.00000 0.04875 0.04840 2.59552 D19 -0.50574 -0.00087 0.00000 0.01323 0.01386 -0.49188 D20 -2.54711 -0.00740 0.00000 0.00009 0.00096 -2.54616 D21 1.64635 0.00383 0.00000 0.03251 0.03253 1.67888 D22 1.68445 0.00250 0.00000 0.03253 0.03195 1.71640 D23 -0.35693 -0.00403 0.00000 0.01939 0.01905 -0.33788 D24 -2.44665 0.00720 0.00000 0.05181 0.05062 -2.39603 D25 -2.50726 -0.00744 0.00000 -0.00803 -0.00686 -2.51412 D26 1.73454 -0.01397 0.00000 -0.02117 -0.01976 1.71479 D27 -0.35518 -0.00275 0.00000 0.01125 0.01182 -0.34336 D28 0.00000 0.00000 0.00000 0.00884 0.00910 0.00910 D29 3.08140 -0.00240 0.00000 -0.01686 -0.01615 3.06525 D30 -3.08140 0.00240 0.00000 0.02760 0.02755 -3.05385 D31 0.00000 0.00000 0.00000 0.00191 0.00230 0.00230 D32 -2.45648 0.00114 0.00000 0.04548 0.04597 -2.41051 D33 -0.35842 -0.00644 0.00000 0.03182 0.03183 -0.32659 D34 1.72919 0.01427 0.00000 0.07662 0.07708 1.80627 D35 0.62482 -0.00140 0.00000 0.02651 0.02727 0.65209 D36 2.72288 -0.00898 0.00000 0.01285 0.01312 2.73601 D37 -1.47269 0.01173 0.00000 0.05765 0.05837 -1.41432 D38 -0.62482 0.00140 0.00000 -0.01168 -0.01136 -0.63619 D39 1.47269 -0.01173 0.00000 -0.08536 -0.08714 1.38554 D40 -2.72288 0.00898 0.00000 -0.00580 -0.00510 -2.72798 D41 2.45648 -0.00114 0.00000 -0.03771 -0.03707 2.41941 D42 -1.72919 -0.01427 0.00000 -0.11139 -0.11285 -1.84204 D43 0.35842 0.00644 0.00000 -0.03183 -0.03081 0.32761 Item Value Threshold Converged? Maximum Force 0.075918 0.000450 NO RMS Force 0.017460 0.000300 NO Maximum Displacement 0.134599 0.001800 NO RMS Displacement 0.044042 0.001200 NO Predicted change in Energy=-9.868937D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.361865 0.841262 2.047050 2 1 0 3.070123 0.055035 2.214007 3 1 0 2.730124 1.773421 2.422521 4 6 0 1.055584 0.389021 2.624352 5 1 0 0.657563 1.032410 3.382552 6 1 0 1.214479 -0.596316 3.014569 7 6 0 -0.351960 1.010718 -0.056714 8 1 0 -1.233530 1.486486 -0.437525 9 6 0 0.834263 1.397594 -0.670073 10 1 0 0.724938 2.131513 -1.443888 11 6 0 -0.552433 0.156451 1.038692 12 1 0 -1.502537 0.423554 1.458562 13 1 0 -0.529754 -0.886889 0.797266 14 6 0 2.148489 1.034659 -0.358530 15 1 0 2.456648 0.073740 -0.713795 16 1 0 2.783555 1.810691 -0.737106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071288 0.000000 3 H 1.070286 1.764065 0.000000 4 C 1.498055 2.082858 2.182059 0.000000 5 H 2.173648 2.853279 2.401305 1.071092 0.000000 6 H 2.078272 2.123340 2.874604 1.071636 1.760202 7 C 3.437932 4.216652 4.028345 3.091246 3.584433 8 H 4.417725 5.253676 4.896197 3.977382 4.286655 9 C 3.166359 3.888374 3.646871 3.452454 4.072880 10 H 4.065823 4.815792 4.370139 4.438038 4.950464 11 C 3.158937 3.809798 3.912129 2.270270 2.779401 12 H 3.931208 4.649271 4.546073 2.811449 2.956091 13 H 3.593038 3.981645 4.510599 2.734865 3.431783 14 C 2.422756 2.902933 2.935696 3.241740 4.027227 15 H 2.867114 2.991443 3.577734 3.633952 4.575567 16 H 2.978110 3.445798 3.160299 4.038123 4.700761 6 7 8 9 10 6 H 0.000000 7 C 3.803822 0.000000 8 H 4.716754 1.071699 0.000000 9 C 4.206759 1.390326 2.082726 0.000000 10 H 5.249622 2.083301 2.294434 1.072091 0.000000 11 C 2.755490 1.403523 2.100501 2.526507 3.419905 12 H 3.292942 1.991143 2.190282 3.307639 4.037696 13 H 2.836056 2.088493 2.766390 3.038500 3.963303 14 C 3.861379 2.518712 3.412982 1.398561 2.099425 15 H 3.986559 3.032813 3.961009 2.094429 2.786805 16 H 4.725542 3.306712 4.041267 1.993711 2.200084 11 12 13 14 15 11 C 0.000000 12 H 1.072536 0.000000 13 H 1.071148 1.760931 0.000000 14 C 3.165195 4.123744 3.493021 0.000000 15 H 3.483191 4.529531 3.482055 1.069832 0.000000 16 H 4.125383 5.011556 4.539742 1.071847 1.767601 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.660241 -0.862893 -0.152653 2 1 0 2.245403 -1.236161 0.663384 3 1 0 1.966224 -1.307274 -1.076998 4 6 0 1.737438 0.632379 -0.103968 5 1 0 2.132650 1.086669 -0.989781 6 1 0 2.339291 0.883477 0.746401 7 6 0 -1.348195 0.800759 -0.183475 8 1 0 -2.135153 1.336633 -0.675488 9 6 0 -1.493507 -0.581949 -0.180429 10 1 0 -2.370628 -0.945684 -0.678156 11 6 0 -0.284958 1.586977 0.286909 12 1 0 -0.342906 2.518512 -0.241501 13 1 0 -0.292235 1.755444 1.344702 14 6 0 -0.615897 -1.560854 0.296559 15 1 0 -0.625869 -1.710573 1.355816 16 1 0 -0.847512 -2.467551 -0.226041 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1228067 3.0604929 1.9035349 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 215.6202384792 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= 7.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.560449 -0.527416 0.474367 -0.427439 Ang=-111.83 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723218. 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) = -231.503565849 A.U. after 14 cycles NFock= 14 Conv=0.86D-08 -V/T= 2.0038 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 -0.034510160 -0.012697322 -0.024085655 2 1 0.011139949 -0.000493569 -0.018561840 3 1 -0.002076929 0.010735287 -0.013719393 4 6 0.003023066 0.003137012 -0.044597535 5 1 -0.013757794 0.006798216 -0.007511413 6 1 -0.017579576 -0.010045588 -0.004824441 7 6 0.056196744 0.030917602 -0.047579822 8 1 -0.001790628 0.008735920 0.002652753 9 6 -0.076195391 -0.012366871 0.021549883 10 1 -0.001304752 0.008870063 0.002551680 11 6 0.017314105 -0.003185769 0.042839925 12 1 -0.002570490 -0.008472147 0.017309639 13 1 0.016226350 -0.008625005 0.012768794 14 6 0.021821425 0.000295235 0.034812446 15 1 0.005800060 -0.011792809 0.019123637 16 1 0.018264021 -0.001810255 0.007271340 ------------------------------------------------------------------- Cartesian Forces: Max 0.076195391 RMS 0.022387030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.066545249 RMS 0.014352435 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.06402 -0.00735 -0.00050 0.00134 0.01036 Eigenvalues --- 0.01630 0.02104 0.02283 0.02655 0.03792 Eigenvalues --- 0.03837 0.04093 0.04640 0.04786 0.05155 Eigenvalues --- 0.05341 0.05823 0.06731 0.07058 0.07327 Eigenvalues --- 0.07387 0.09584 0.10678 0.14718 0.15051 Eigenvalues --- 0.15876 0.17341 0.18913 0.26374 0.39808 Eigenvalues --- 0.39829 0.39999 0.40029 0.40066 0.40389 Eigenvalues --- 0.40462 0.40580 0.40681 0.40976 0.43476 Eigenvalues --- 0.49627 0.50658 Eigenvectors required to have negative eigenvalues: R4 R7 R3 D42 D34 1 0.63318 0.59288 -0.16667 -0.16591 0.15750 D39 D37 D5 D1 A26 1 -0.13341 0.12555 -0.09777 0.08960 -0.08743 RFO step: Lambda0=4.177597448D-02 Lambda=-7.91133751D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.329 Iteration 1 RMS(Cart)= 0.04891425 RMS(Int)= 0.00172606 Iteration 2 RMS(Cart)= 0.00152309 RMS(Int)= 0.00091791 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00091791 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00091791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02444 0.00483 0.00000 0.00253 0.00253 2.02697 R2 2.02255 0.00382 0.00000 0.00148 0.00148 2.02403 R3 2.83091 -0.01872 0.00000 -0.08141 -0.08177 2.74914 R4 4.57835 -0.06458 0.00000 -0.10583 -0.10574 4.47260 R5 2.02407 0.00388 0.00000 0.00005 0.00005 2.02412 R6 2.02510 0.00487 0.00000 0.00182 0.00182 2.02692 R7 4.29019 -0.06655 0.00000 0.19375 0.19341 4.48359 R8 2.02522 0.00441 0.00000 0.00315 0.00315 2.02837 R9 2.62733 -0.04811 0.00000 -0.00907 -0.00871 2.61862 R10 2.65227 0.03632 0.00000 -0.00937 -0.00918 2.64309 R11 2.02596 0.00436 0.00000 0.00230 0.00230 2.02826 R12 2.64290 0.03626 0.00000 0.00038 0.00064 2.64354 R13 2.02680 0.00694 0.00000 0.00253 0.00253 2.02933 R14 2.02418 0.00587 0.00000 -0.00115 -0.00115 2.02303 R15 2.02169 0.00591 0.00000 0.00137 0.00137 2.02306 R16 2.02550 0.00694 0.00000 0.00380 0.00380 2.02930 A1 1.93589 0.00364 0.00000 0.01249 0.00937 1.94527 A2 1.87012 0.00799 0.00000 0.02972 0.03046 1.90058 A3 1.84580 -0.01365 0.00000 -0.05633 -0.05672 1.78909 A4 2.01281 0.00438 0.00000 0.02735 0.02742 2.04023 A5 1.88505 -0.01103 0.00000 -0.04937 -0.04977 1.83527 A6 1.90703 0.00723 0.00000 0.02953 0.02923 1.93627 A7 1.99927 0.00482 0.00000 0.04189 0.04077 2.04005 A8 1.86357 0.00788 0.00000 0.03814 0.03714 1.90071 A9 1.95993 0.00757 0.00000 -0.02174 -0.02244 1.93749 A10 1.92799 0.00345 0.00000 0.02035 0.01731 1.94530 A11 1.86789 -0.01158 0.00000 -0.03598 -0.03505 1.83284 A12 1.83916 -0.01349 0.00000 -0.04927 -0.04866 1.79050 A13 2.00594 -0.00115 0.00000 -0.00343 -0.00338 2.00256 A14 2.01533 0.00151 0.00000 0.00731 0.00741 2.02274 A15 2.25951 -0.00052 0.00000 -0.00571 -0.00619 2.25332 A16 2.00635 -0.00122 0.00000 -0.00432 -0.00418 2.00216 A17 2.25398 -0.00033 0.00000 0.00076 0.00040 2.25438 A18 2.02001 0.00138 0.00000 0.00200 0.00202 2.02203 A19 1.96232 -0.00756 0.00000 -0.04973 -0.04949 1.91283 A20 1.90552 -0.00817 0.00000 0.00410 0.00486 1.91038 A21 1.81544 -0.01220 0.00000 -0.06593 -0.06512 1.75032 A22 1.85510 0.01223 0.00000 0.02878 0.02794 1.88304 A23 1.99756 0.01326 0.00000 0.05688 0.05347 2.05102 A24 1.92790 0.00109 0.00000 0.02424 0.02224 1.95014 A25 1.90144 -0.00797 0.00000 0.01171 0.01182 1.91326 A26 1.80560 -0.01216 0.00000 -0.05533 -0.05501 1.75059 A27 1.93511 -0.00760 0.00000 -0.02522 -0.02593 1.90918 A28 2.01506 0.01271 0.00000 0.03769 0.03731 2.05236 A29 1.86524 0.01208 0.00000 0.01693 0.01711 1.88234 A30 1.94159 0.00107 0.00000 0.01029 0.00831 1.94990 D1 2.11997 0.01367 0.00000 0.09170 0.09274 2.21272 D2 -0.02028 0.00034 0.00000 0.01041 0.00973 -0.01054 D3 -2.02774 0.00790 0.00000 0.05836 0.05846 -1.96928 D4 -0.04452 -0.00033 0.00000 0.03333 0.03399 -0.01053 D5 -2.18477 -0.01366 0.00000 -0.04796 -0.04902 -2.23379 D6 2.09096 -0.00610 0.00000 -0.00001 -0.00030 2.09066 D7 -2.17116 0.00546 0.00000 0.05595 0.05703 -2.11412 D8 1.97177 -0.00788 0.00000 -0.02535 -0.02598 1.94580 D9 -0.03569 -0.00032 0.00000 0.02260 0.02275 -0.01294 D10 2.55530 0.00684 0.00000 0.03067 0.02956 2.58486 D11 0.40293 0.00290 0.00000 0.01183 0.01121 0.41414 D12 -1.67992 0.01230 0.00000 0.04370 0.04219 -1.63772 D13 -1.65439 -0.00163 0.00000 -0.00913 -0.00834 -1.66273 D14 2.47643 -0.00557 0.00000 -0.02797 -0.02669 2.44974 D15 0.39358 0.00383 0.00000 0.00389 0.00429 0.39787 D16 0.54755 0.00120 0.00000 0.01131 0.01085 0.55840 D17 -1.60482 -0.00275 0.00000 -0.00753 -0.00750 -1.61232 D18 2.59552 0.00665 0.00000 0.02434 0.02349 2.61901 D19 -0.49188 -0.00137 0.00000 -0.04312 -0.04335 -0.53523 D20 -2.54616 -0.00664 0.00000 -0.05121 -0.05097 -2.59713 D21 1.67888 0.00233 0.00000 -0.04649 -0.04530 1.63358 D22 1.71640 0.00145 0.00000 -0.03093 -0.03161 1.68478 D23 -0.33788 -0.00382 0.00000 -0.03901 -0.03924 -0.37712 D24 -2.39603 0.00515 0.00000 -0.03429 -0.03356 -2.42959 D25 -2.51412 -0.00664 0.00000 -0.04862 -0.04900 -2.56312 D26 1.71479 -0.01191 0.00000 -0.05671 -0.05662 1.65816 D27 -0.34336 -0.00294 0.00000 -0.05199 -0.05095 -0.39431 D28 0.00910 -0.00003 0.00000 -0.00967 -0.01005 -0.00095 D29 3.06525 -0.00259 0.00000 -0.03303 -0.03319 3.03206 D30 -3.05385 0.00259 0.00000 0.01994 0.01915 -3.03470 D31 0.00230 0.00003 0.00000 -0.00341 -0.00399 -0.00169 D32 -2.41051 0.00217 0.00000 0.05254 0.05162 -2.35889 D33 -0.32659 -0.00430 0.00000 0.04768 0.04653 -0.28006 D34 1.80627 0.01428 0.00000 0.13509 0.13663 1.94290 D35 0.65209 -0.00056 0.00000 0.02239 0.02173 0.67382 D36 2.73601 -0.00703 0.00000 0.01753 0.01665 2.75266 D37 -1.41432 0.01155 0.00000 0.10494 0.10675 -1.30757 D38 -0.63619 0.00081 0.00000 -0.04192 -0.04265 -0.67884 D39 1.38554 -0.01234 0.00000 -0.08073 -0.08149 1.30405 D40 -2.72798 0.00733 0.00000 -0.02795 -0.02809 -2.75607 D41 2.41941 -0.00188 0.00000 -0.06569 -0.06626 2.35315 D42 -1.84204 -0.01502 0.00000 -0.10449 -0.10511 -1.94715 D43 0.32761 0.00464 0.00000 -0.05172 -0.05170 0.27592 Item Value Threshold Converged? Maximum Force 0.066545 0.000450 NO RMS Force 0.014352 0.000300 NO Maximum Displacement 0.179245 0.001800 NO RMS Displacement 0.049144 0.001200 NO Predicted change in Energy=-1.342163D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.350139 0.840175 2.027198 2 1 0 3.071534 0.053683 2.134655 3 1 0 2.748208 1.782835 2.343625 4 6 0 1.097926 0.417170 2.635003 5 1 0 0.667112 1.073548 3.363606 6 1 0 1.218041 -0.575401 3.023383 7 6 0 -0.369949 1.015196 -0.066724 8 1 0 -1.234994 1.537836 -0.428189 9 6 0 0.827139 1.405302 -0.645523 10 1 0 0.737632 2.180177 -1.382782 11 6 0 -0.590125 0.129095 0.992809 12 1 0 -1.548140 0.357981 1.420628 13 1 0 -0.485243 -0.917273 0.792379 14 6 0 2.132079 1.018120 -0.322806 15 1 0 2.446196 0.038466 -0.618943 16 1 0 2.799862 1.776440 -0.686381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072627 0.000000 3 H 1.071070 1.771490 0.000000 4 C 1.454784 2.068236 2.161798 0.000000 5 H 2.161719 2.886467 2.423718 1.071118 0.000000 6 H 2.068306 2.149656 2.892189 1.072597 1.771527 7 C 3.437153 4.196949 4.015215 3.132351 3.584140 8 H 4.401004 5.226573 4.858896 4.010181 4.267467 9 C 3.127673 3.820153 3.573239 3.436798 4.026013 10 H 4.002968 4.726674 4.252812 4.402341 4.874197 11 C 3.196991 3.836306 3.962830 2.372616 2.844875 12 H 3.974547 4.684423 4.619603 2.912023 3.032250 13 H 3.557077 3.923662 4.489115 2.771720 3.450000 14 C 2.366798 2.802112 2.841524 3.190493 3.967219 15 H 2.766591 2.823753 3.451209 3.542515 4.482993 16 H 2.905573 3.316616 3.030453 3.971876 4.630883 6 7 8 9 10 6 H 0.000000 7 C 3.821057 0.000000 8 H 4.732494 1.073365 0.000000 9 C 4.187704 1.385717 2.077785 0.000000 10 H 5.219033 2.077481 2.283660 1.073310 0.000000 11 C 2.808738 1.398664 2.102295 2.514254 3.407831 12 H 3.330433 2.008054 2.215456 3.317802 4.050218 13 H 2.827620 2.117967 2.842441 3.030554 3.977555 14 C 3.817297 2.515100 3.408576 1.398901 2.102002 15 H 3.892524 3.031439 3.979404 2.119031 2.844217 16 H 4.668583 3.318308 4.050143 2.007747 2.213769 11 12 13 14 15 11 C 0.000000 12 H 1.073877 0.000000 13 H 1.070541 1.775026 0.000000 14 C 3.151444 4.125453 3.440895 0.000000 15 H 3.438779 4.496294 3.390959 1.070555 0.000000 16 H 4.126189 5.035538 4.498303 1.073858 1.774875 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 1.708192 -0.720990 -0.145464 2 1 0 2.279814 -1.072773 0.691212 3 1 0 2.011047 -1.198186 -1.055274 4 6 0 1.704172 0.733751 -0.135049 5 1 0 2.013916 1.225443 -1.034821 6 1 0 2.264953 1.076726 0.712511 7 6 0 -1.427332 0.686311 -0.190305 8 1 0 -2.241654 1.129552 -0.731166 9 6 0 -1.419124 -0.699378 -0.187427 10 1 0 -2.228748 -1.154065 -0.725724 11 6 0 -0.469463 1.575253 0.308225 12 1 0 -0.598503 2.515329 -0.194584 13 1 0 -0.413998 1.698040 1.370253 14 6 0 -0.450618 -1.576132 0.312797 15 1 0 -0.388765 -1.692821 1.375175 16 1 0 -0.573022 -2.520133 -0.184243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1404143 3.0639471 1.9181278 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 216.1688364917 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= 7.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999080 0.003250 -0.001331 -0.042739 Ang= 4.92 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723324. 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) = -231.517396817 A.U. after 13 cycles NFock= 13 Conv=0.37D-08 -V/T= 2.0035 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 -0.024140708 -0.010275020 -0.015520164 2 1 0.008405806 0.000350354 -0.017852052 3 1 -0.003383158 0.009174853 -0.013439661 4 6 0.005596008 -0.000057577 -0.029843773 5 1 -0.012794228 0.006191871 -0.009001215 6 1 -0.017048620 -0.008067312 -0.005390139 7 6 0.038502588 0.017716057 -0.029672847 8 1 -0.000703876 0.008956597 0.005385906 9 6 -0.048934266 -0.010723065 0.012438126 10 1 -0.000124821 0.009145304 0.005049243 11 6 0.007951868 0.001456797 0.024291564 12 1 -0.001779485 -0.008936413 0.013614027 13 1 0.018057412 -0.004936425 0.012494099 14 6 0.012867513 0.003256995 0.021995790 15 1 0.002439092 -0.009850773 0.019935285 16 1 0.015088875 -0.003402243 0.005515812 ------------------------------------------------------------------- Cartesian Forces: Max 0.048934266 RMS 0.015549041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052867752 RMS 0.011266983 Search for a saddle point. Step number 3 out of a maximum of 99 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 --- -0.07545 -0.00638 -0.00052 0.00382 0.01037 Eigenvalues --- 0.01707 0.02104 0.02283 0.02655 0.03790 Eigenvalues --- 0.03802 0.04081 0.04578 0.04754 0.05095 Eigenvalues --- 0.05335 0.05867 0.06580 0.07009 0.07325 Eigenvalues --- 0.07369 0.09575 0.10674 0.14691 0.14944 Eigenvalues --- 0.15858 0.17226 0.18895 0.26352 0.39808 Eigenvalues --- 0.39828 0.39999 0.40028 0.40070 0.40388 Eigenvalues --- 0.40454 0.40580 0.40681 0.40973 0.43590 Eigenvalues --- 0.49621 0.50622 Eigenvectors required to have negative eigenvalues: R7 R4 D34 D42 R3 1 -0.61839 -0.56699 -0.18390 0.17745 0.16398 D37 D39 D1 D5 A21 1 -0.15140 0.14573 -0.11361 0.10721 0.09674 RFO step: Lambda0=2.033334600D-02 Lambda=-6.83767101D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.353 Iteration 1 RMS(Cart)= 0.05480597 RMS(Int)= 0.00179537 Iteration 2 RMS(Cart)= 0.00164550 RMS(Int)= 0.00095097 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00095097 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00095097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02697 0.00361 0.00000 0.00115 0.00115 2.02813 R2 2.02403 0.00285 0.00000 -0.00040 -0.00040 2.02363 R3 2.74914 -0.01316 0.00000 -0.06224 -0.06260 2.68654 R4 4.47260 -0.05284 0.00000 0.16240 0.16196 4.63456 R5 2.02412 0.00282 0.00000 0.00135 0.00135 2.02547 R6 2.02692 0.00360 0.00000 0.00220 0.00220 2.02912 R7 4.48359 -0.05287 0.00000 -0.16374 -0.16357 4.32002 R8 2.02837 0.00311 0.00000 0.00153 0.00153 2.02989 R9 2.61862 -0.03052 0.00000 0.00120 0.00159 2.62022 R10 2.64309 0.02209 0.00000 -0.00566 -0.00532 2.63777 R11 2.02826 0.00314 0.00000 0.00239 0.00239 2.03065 R12 2.64354 0.02193 0.00000 -0.01654 -0.01637 2.62717 R13 2.02933 0.00511 0.00000 0.00327 0.00327 2.03260 R14 2.02303 0.00425 0.00000 0.00129 0.00129 2.02432 R15 2.02306 0.00422 0.00000 -0.00149 -0.00149 2.02157 R16 2.02930 0.00511 0.00000 0.00175 0.00175 2.03105 A1 1.94527 0.00229 0.00000 0.01774 0.01496 1.96023 A2 1.90058 0.00745 0.00000 0.03486 0.03368 1.93426 A3 1.78909 -0.01246 0.00000 -0.04779 -0.04704 1.74204 A4 2.04023 0.00456 0.00000 0.03774 0.03638 2.07661 A5 1.83527 -0.01024 0.00000 -0.03155 -0.03040 1.80487 A6 1.93627 0.00562 0.00000 -0.02595 -0.02677 1.90950 A7 2.04005 0.00467 0.00000 0.02428 0.02435 2.06440 A8 1.90071 0.00741 0.00000 0.02676 0.02752 1.92823 A9 1.93749 0.00562 0.00000 0.03347 0.03299 1.97048 A10 1.94530 0.00227 0.00000 0.00788 0.00502 1.95033 A11 1.83284 -0.01038 0.00000 -0.05162 -0.05184 1.78100 A12 1.79050 -0.01238 0.00000 -0.05294 -0.05318 1.73732 A13 2.00256 -0.00028 0.00000 -0.00169 -0.00149 2.00107 A14 2.02274 0.00027 0.00000 0.00154 0.00157 2.02432 A15 2.25332 -0.00022 0.00000 -0.00167 -0.00206 2.25126 A16 2.00216 -0.00017 0.00000 -0.00155 -0.00141 2.00075 A17 2.25438 -0.00041 0.00000 -0.00696 -0.00759 2.24679 A18 2.02203 0.00036 0.00000 0.00621 0.00644 2.02846 A19 1.91283 -0.00641 0.00000 0.01574 0.01584 1.92866 A20 1.91038 -0.00642 0.00000 -0.02908 -0.02982 1.88056 A21 1.75032 -0.01130 0.00000 -0.05235 -0.05199 1.69832 A22 1.88304 0.00986 0.00000 0.01761 0.01786 1.90090 A23 2.05102 0.01063 0.00000 0.03344 0.03306 2.08408 A24 1.95014 0.00053 0.00000 0.00596 0.00400 1.95414 A25 1.91326 -0.00633 0.00000 -0.05260 -0.05227 1.86099 A26 1.75059 -0.01120 0.00000 -0.06718 -0.06628 1.68431 A27 1.90918 -0.00648 0.00000 0.00797 0.00881 1.91799 A28 2.05236 0.01049 0.00000 0.05028 0.04617 2.09853 A29 1.88234 0.00990 0.00000 0.02899 0.02814 1.91048 A30 1.94990 0.00053 0.00000 0.02172 0.01977 1.96967 D1 2.21272 0.01368 0.00000 0.04279 0.04377 2.25649 D2 -0.01054 0.00004 0.00000 -0.01210 -0.01138 -0.02193 D3 -1.96928 0.00775 0.00000 0.01862 0.01916 -1.95012 D4 -0.01053 0.00007 0.00000 -0.04409 -0.04477 -0.05529 D5 -2.23379 -0.01357 0.00000 -0.09898 -0.09992 -2.33371 D6 2.09066 -0.00586 0.00000 -0.06827 -0.06938 2.02128 D7 -2.11412 0.00587 0.00000 -0.00857 -0.00833 -2.12246 D8 1.94580 -0.00776 0.00000 -0.06346 -0.06348 1.88231 D9 -0.01294 -0.00005 0.00000 -0.03274 -0.03294 -0.04588 D10 2.58486 0.00592 0.00000 0.05445 0.05499 2.63984 D11 0.41414 0.00294 0.00000 0.05797 0.05689 0.47103 D12 -1.63772 0.01037 0.00000 0.06339 0.06339 -1.57434 D13 -1.66273 -0.00064 0.00000 0.04214 0.04282 -1.61991 D14 2.44974 -0.00363 0.00000 0.04566 0.04472 2.49446 D15 0.39787 0.00381 0.00000 0.05108 0.05122 0.44910 D16 0.55840 0.00154 0.00000 0.05101 0.05120 0.60960 D17 -1.61232 -0.00144 0.00000 0.05453 0.05311 -1.55921 D18 2.61901 0.00599 0.00000 0.05995 0.05961 2.67861 D19 -0.53523 -0.00160 0.00000 -0.00126 -0.00074 -0.53597 D20 -2.59713 -0.00600 0.00000 -0.01473 -0.01377 -2.61090 D21 1.63358 0.00148 0.00000 0.01570 0.01568 1.64926 D22 1.68478 0.00060 0.00000 0.01452 0.01375 1.69853 D23 -0.37712 -0.00379 0.00000 0.00105 0.00072 -0.37640 D24 -2.42959 0.00368 0.00000 0.03148 0.03017 -2.39942 D25 -2.56312 -0.00597 0.00000 -0.01840 -0.01729 -2.58041 D26 1.65816 -0.01037 0.00000 -0.03187 -0.03032 1.62784 D27 -0.39431 -0.00289 0.00000 -0.00144 -0.00087 -0.39518 D28 -0.00095 0.00001 0.00000 0.00998 0.01042 0.00947 D29 3.03206 -0.00266 0.00000 -0.01666 -0.01579 3.01627 D30 -3.03470 0.00268 0.00000 0.03132 0.03155 -3.00316 D31 -0.00169 0.00001 0.00000 0.00468 0.00533 0.00364 D32 -2.35889 0.00286 0.00000 0.06332 0.06398 -2.29491 D33 -0.28006 -0.00271 0.00000 0.04759 0.04768 -0.23238 D34 1.94290 0.01546 0.00000 0.09861 0.09915 2.04205 D35 0.67382 0.00013 0.00000 0.04161 0.04245 0.71628 D36 2.75266 -0.00544 0.00000 0.02588 0.02615 2.77881 D37 -1.30757 0.01273 0.00000 0.07690 0.07763 -1.22994 D38 -0.67884 -0.00014 0.00000 -0.02003 -0.01938 -0.69822 D39 1.30405 -0.01267 0.00000 -0.11359 -0.11534 1.18871 D40 -2.75607 0.00544 0.00000 -0.01684 -0.01606 -2.77213 D41 2.35315 -0.00286 0.00000 -0.04733 -0.04636 2.30678 D42 -1.94715 -0.01539 0.00000 -0.14089 -0.14232 -2.08947 D43 0.27592 0.00272 0.00000 -0.04414 -0.04304 0.23287 Item Value Threshold Converged? Maximum Force 0.052868 0.000450 NO RMS Force 0.011267 0.000300 NO Maximum Displacement 0.178553 0.001800 NO RMS Displacement 0.055158 0.001200 NO Predicted change in Energy=-1.727547D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.317006 0.851365 2.058986 2 1 0 3.062092 0.083149 2.139793 3 1 0 2.693699 1.814087 2.338286 4 6 0 1.078008 0.412767 2.600853 5 1 0 0.584703 1.042060 3.314618 6 1 0 1.158302 -0.599093 2.951080 7 6 0 -0.348200 1.030703 -0.043762 8 1 0 -1.214904 1.583068 -0.356115 9 6 0 0.834223 1.413754 -0.658332 10 1 0 0.732854 2.220125 -1.361323 11 6 0 -0.540351 0.135877 1.010161 12 1 0 -1.490947 0.338669 1.470784 13 1 0 -0.390757 -0.911841 0.844544 14 6 0 2.132122 0.999157 -0.382068 15 1 0 2.431417 -0.007155 -0.587406 16 1 0 2.828151 1.726658 -0.758159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073238 0.000000 3 H 1.070859 1.780803 0.000000 4 C 1.421656 2.063447 2.154785 0.000000 5 H 2.147987 2.904682 2.448901 1.071830 0.000000 6 H 2.059674 2.179003 2.925132 1.073763 1.776108 7 C 3.399564 4.158830 3.942207 3.067557 3.485564 8 H 4.340794 5.174167 4.752930 3.920550 4.123779 9 C 3.146226 3.816204 3.549315 3.418141 3.998093 10 H 4.010181 4.716972 4.206767 4.368582 4.824335 11 C 3.126731 3.775771 3.878065 2.286057 2.719823 12 H 3.887074 4.609016 4.521137 2.807503 2.864054 13 H 3.451919 3.819665 4.379020 2.645085 3.297046 14 C 2.452502 2.839665 2.894789 3.217581 4.007722 15 H 2.784517 2.800629 3.456210 3.488989 4.442634 16 H 2.993946 3.339758 3.100596 4.009024 4.699920 6 7 8 9 10 6 H 0.000000 7 C 3.727581 0.000000 8 H 4.618601 1.074173 0.000000 9 C 4.145411 1.386559 2.078202 0.000000 10 H 5.169702 2.078309 2.282553 1.074573 0.000000 11 C 2.681934 1.395847 2.101450 2.511233 3.404274 12 H 3.176349 2.019563 2.227620 3.330969 4.062758 13 H 2.633417 2.136440 2.888836 3.027804 3.992188 14 C 3.822643 2.503487 3.397677 1.390236 2.099441 15 H 3.806848 3.016450 3.984716 2.138935 2.906000 16 H 4.685720 3.329253 4.065532 2.020799 2.235528 11 12 13 14 15 11 C 0.000000 12 H 1.075608 0.000000 13 H 1.071223 1.779430 0.000000 14 C 3.134592 4.122613 3.394320 0.000000 15 H 3.376993 4.443049 3.291444 1.069768 0.000000 16 H 4.123633 5.054633 4.460012 1.074783 1.786802 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 1.644077 -0.843039 -0.181783 2 1 0 2.161267 -1.293147 0.643902 3 1 0 1.850756 -1.337173 -1.109067 4 6 0 1.733283 0.574548 -0.121838 5 1 0 2.056163 1.100575 -0.998117 6 1 0 2.280835 0.879992 0.749860 7 6 0 -1.323952 0.814553 -0.196761 8 1 0 -2.053789 1.352075 -0.773177 9 6 0 -1.489559 -0.562076 -0.193009 10 1 0 -2.321374 -0.914739 -0.774748 11 6 0 -0.274125 1.574209 0.322061 12 1 0 -0.272737 2.538444 -0.154574 13 1 0 -0.155753 1.651966 1.383880 14 6 0 -0.650804 -1.537646 0.333782 15 1 0 -0.517770 -1.619499 1.392085 16 1 0 -0.861118 -2.481788 -0.134751 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1756905 3.1010804 1.9499300 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 217.3006603940 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= 7.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998770 -0.004151 -0.001386 0.049387 Ang= -5.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723324. 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) = -231.534429621 A.U. after 13 cycles NFock= 13 Conv=0.86D-08 -V/T= 2.0031 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 -0.013278185 -0.009863906 -0.007962174 2 1 0.006925314 0.001243002 -0.017039353 3 1 -0.004333076 0.007823838 -0.012961665 4 6 0.003469954 -0.001561476 -0.017047600 5 1 -0.010802649 0.006014727 -0.009588100 6 1 -0.014452893 -0.005871039 -0.005658320 7 6 0.023939214 0.008374434 -0.020260370 8 1 0.000405128 0.008763439 0.006792412 9 6 -0.030637946 -0.009248074 0.009702517 10 1 0.000893650 0.008571166 0.006544467 11 6 0.001671122 0.002858949 0.013252178 12 1 -0.000896874 -0.008727700 0.010420908 13 1 0.018194846 -0.001978319 0.010254213 14 6 0.005936093 0.005687990 0.008884216 15 1 0.000388085 -0.007463715 0.020759569 16 1 0.012578218 -0.004623317 0.003907101 ------------------------------------------------------------------- Cartesian Forces: Max 0.030637946 RMS 0.010995096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041144173 RMS 0.008799147 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.07956 -0.00377 -0.00088 0.00553 0.01039 Eigenvalues --- 0.01867 0.02104 0.02283 0.02655 0.03754 Eigenvalues --- 0.03808 0.04059 0.04549 0.04701 0.05054 Eigenvalues --- 0.05324 0.05981 0.06483 0.06931 0.07311 Eigenvalues --- 0.07353 0.09565 0.10669 0.14651 0.14765 Eigenvalues --- 0.15833 0.17088 0.18872 0.26399 0.39808 Eigenvalues --- 0.39828 0.39998 0.40026 0.40076 0.40390 Eigenvalues --- 0.40462 0.40579 0.40681 0.40972 0.43752 Eigenvalues --- 0.49608 0.50563 Eigenvectors required to have negative eigenvalues: R7 R4 D42 D34 D39 1 0.58743 0.57799 -0.19476 0.19027 -0.16344 R3 D37 D5 D1 A26 1 -0.15848 0.15824 -0.12102 0.11877 -0.09893 RFO step: Lambda0=8.542848501D-03 Lambda=-5.55177003D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.342 Iteration 1 RMS(Cart)= 0.05339012 RMS(Int)= 0.00226164 Iteration 2 RMS(Cart)= 0.00309456 RMS(Int)= 0.00077129 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00077129 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02813 0.00264 0.00000 0.00163 0.00163 2.02975 R2 2.02363 0.00213 0.00000 0.00101 0.00101 2.02464 R3 2.68654 -0.00677 0.00000 -0.03642 -0.03671 2.64983 R4 4.63456 -0.04114 0.00000 -0.21660 -0.21648 4.41808 R5 2.02547 0.00212 0.00000 -0.00087 -0.00087 2.02460 R6 2.02912 0.00261 0.00000 0.00045 0.00045 2.02957 R7 4.32002 -0.04033 0.00000 0.12540 0.12507 4.44509 R8 2.02989 0.00220 0.00000 0.00162 0.00162 2.03152 R9 2.62022 -0.01902 0.00000 0.00562 0.00591 2.62613 R10 2.63777 0.01218 0.00000 -0.02007 -0.01997 2.61780 R11 2.03065 0.00207 0.00000 0.00064 0.00064 2.03129 R12 2.62717 0.01280 0.00000 -0.00838 -0.00812 2.61905 R13 2.03260 0.00361 0.00000 0.00076 0.00076 2.03337 R14 2.02432 0.00289 0.00000 -0.00165 -0.00165 2.02267 R15 2.02157 0.00314 0.00000 0.00132 0.00132 2.02289 R16 2.03105 0.00365 0.00000 0.00236 0.00236 2.03340 A1 1.96023 0.00138 0.00000 0.00571 0.00358 1.96380 A2 1.93426 0.00672 0.00000 0.02017 0.02075 1.95501 A3 1.74204 -0.01110 0.00000 -0.04850 -0.04858 1.69346 A4 2.07661 0.00380 0.00000 0.01752 0.01766 2.09426 A5 1.80487 -0.00864 0.00000 -0.04453 -0.04476 1.76011 A6 1.90950 0.00392 0.00000 0.03405 0.03370 1.94320 A7 2.06440 0.00446 0.00000 0.03194 0.03074 2.09514 A8 1.92823 0.00623 0.00000 0.02763 0.02652 1.95476 A9 1.97048 0.00385 0.00000 -0.02480 -0.02538 1.94509 A10 1.95033 0.00123 0.00000 0.01567 0.01362 1.96394 A11 1.78100 -0.00907 0.00000 -0.02822 -0.02722 1.75379 A12 1.73732 -0.01029 0.00000 -0.04059 -0.04007 1.69725 A13 2.00107 0.00043 0.00000 0.00127 0.00132 2.00240 A14 2.02432 -0.00017 0.00000 0.00605 0.00618 2.03050 A15 2.25126 -0.00053 0.00000 -0.00973 -0.01012 2.24114 A16 2.00075 0.00013 0.00000 0.00102 0.00111 2.00186 A17 2.24679 0.00033 0.00000 -0.00346 -0.00363 2.24315 A18 2.02846 -0.00071 0.00000 0.00037 0.00032 2.02878 A19 1.92866 -0.00494 0.00000 -0.04909 -0.04870 1.87996 A20 1.88056 -0.00547 0.00000 0.00961 0.01037 1.89092 A21 1.69832 -0.00979 0.00000 -0.06167 -0.06113 1.63720 A22 1.90090 0.00803 0.00000 0.02740 0.02663 1.92752 A23 2.08408 0.00817 0.00000 0.04025 0.03656 2.12064 A24 1.95414 0.00018 0.00000 0.01858 0.01711 1.97126 A25 1.86099 -0.00512 0.00000 0.02036 0.02043 1.88142 A26 1.68431 -0.01006 0.00000 -0.04446 -0.04428 1.64003 A27 1.91799 -0.00504 0.00000 -0.03045 -0.03102 1.88697 A28 2.09853 0.00776 0.00000 0.02465 0.02452 2.12305 A29 1.91048 0.00792 0.00000 0.01518 0.01539 1.92587 A30 1.96967 0.00011 0.00000 0.00208 0.00048 1.97015 D1 2.25649 0.01313 0.00000 0.08282 0.08351 2.34000 D2 -0.02193 0.00066 0.00000 0.00082 0.00027 -0.02166 D3 -1.95012 0.00739 0.00000 0.04782 0.04790 -1.90223 D4 -0.05529 -0.00026 0.00000 0.03399 0.03456 -0.02073 D5 -2.33371 -0.01273 0.00000 -0.04801 -0.04868 -2.38239 D6 2.02128 -0.00600 0.00000 -0.00100 -0.00105 2.02023 D7 -2.12246 0.00544 0.00000 0.05349 0.05437 -2.06809 D8 1.88231 -0.00703 0.00000 -0.02851 -0.02888 1.85343 D9 -0.04588 -0.00030 0.00000 0.01849 0.01875 -0.02713 D10 2.63984 0.00515 0.00000 0.02356 0.02275 2.66260 D11 0.47103 0.00280 0.00000 0.00906 0.00871 0.47974 D12 -1.57434 0.00895 0.00000 0.03700 0.03571 -1.53863 D13 -1.61991 0.00009 0.00000 -0.00098 -0.00028 -1.62019 D14 2.49446 -0.00226 0.00000 -0.01548 -0.01433 2.48013 D15 0.44910 0.00389 0.00000 0.01246 0.01268 0.46177 D16 0.60960 0.00149 0.00000 0.01164 0.01138 0.62098 D17 -1.55921 -0.00086 0.00000 -0.00287 -0.00267 -1.56188 D18 2.67861 0.00528 0.00000 0.02507 0.02433 2.70295 D19 -0.53597 -0.00177 0.00000 -0.03662 -0.03700 -0.57297 D20 -2.61090 -0.00536 0.00000 -0.04753 -0.04737 -2.65827 D21 1.64926 0.00017 0.00000 -0.04489 -0.04369 1.60557 D22 1.69853 -0.00029 0.00000 -0.03173 -0.03233 1.66620 D23 -0.37640 -0.00389 0.00000 -0.04264 -0.04270 -0.41910 D24 -2.39942 0.00164 0.00000 -0.04000 -0.03902 -2.43845 D25 -2.58041 -0.00478 0.00000 -0.03581 -0.03644 -2.61685 D26 1.62784 -0.00838 0.00000 -0.04672 -0.04681 1.58103 D27 -0.39518 -0.00285 0.00000 -0.04408 -0.04313 -0.43832 D28 0.00947 -0.00023 0.00000 -0.01122 -0.01155 -0.00208 D29 3.01627 -0.00266 0.00000 -0.03045 -0.03069 2.98558 D30 -3.00316 0.00236 0.00000 0.01187 0.01126 -2.99190 D31 0.00364 -0.00006 0.00000 -0.00736 -0.00788 -0.00424 D32 -2.29491 0.00344 0.00000 0.03510 0.03434 -2.26057 D33 -0.23238 -0.00126 0.00000 0.03456 0.03369 -0.19869 D34 2.04205 0.01485 0.00000 0.12754 0.12862 2.17067 D35 0.71628 0.00085 0.00000 0.01143 0.01090 0.72718 D36 2.77881 -0.00385 0.00000 0.01089 0.01025 2.78905 D37 -1.22994 0.01226 0.00000 0.10388 0.10518 -1.12477 D38 -0.69822 -0.00076 0.00000 -0.03823 -0.03882 -0.73704 D39 1.18871 -0.01319 0.00000 -0.06744 -0.06788 1.12084 D40 -2.77213 0.00389 0.00000 -0.02174 -0.02195 -2.79408 D41 2.30678 -0.00316 0.00000 -0.05768 -0.05817 2.24862 D42 -2.08947 -0.01559 0.00000 -0.08689 -0.08722 -2.17669 D43 0.23287 0.00149 0.00000 -0.04119 -0.04130 0.19157 Item Value Threshold Converged? Maximum Force 0.041144 0.000450 NO RMS Force 0.008799 0.000300 NO Maximum Displacement 0.210694 0.001800 NO RMS Displacement 0.055784 0.001200 NO Predicted change in Energy=-1.727718D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.306455 0.855383 2.005690 2 1 0 3.056872 0.087453 2.034781 3 1 0 2.702854 1.825139 2.230030 4 6 0 1.103362 0.437086 2.592074 5 1 0 0.589878 1.079048 3.279136 6 1 0 1.156312 -0.578095 2.938603 7 6 0 -0.364889 1.030783 -0.039789 8 1 0 -1.216332 1.616779 -0.335335 9 6 0 0.837141 1.418442 -0.619508 10 1 0 0.762769 2.254001 -1.291632 11 6 0 -0.573851 0.111561 0.975279 12 1 0 -1.529701 0.276805 1.440945 13 1 0 -0.346824 -0.926341 0.845416 14 6 0 2.119038 0.984205 -0.321168 15 1 0 2.417986 -0.031959 -0.475912 16 1 0 2.846351 1.693059 -0.676671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074099 0.000000 3 H 1.071395 1.784097 0.000000 4 C 1.402231 2.061315 2.148521 0.000000 5 H 2.149029 2.935598 2.474256 1.071371 0.000000 6 H 2.061072 2.207256 2.944385 1.074001 1.784077 7 C 3.369098 4.111223 3.897963 3.071634 3.453863 8 H 4.297691 5.120211 4.688766 3.916935 4.076266 9 C 3.060651 3.707289 3.430183 3.368708 3.921193 10 H 3.900184 4.584961 4.043508 4.301204 4.722534 11 C 3.148202 3.782231 3.904810 2.352240 2.756456 12 H 3.920431 4.628731 4.575425 2.878160 2.918074 13 H 3.400098 3.745332 4.334551 2.648166 3.289679 14 C 2.337945 2.689646 2.748931 3.133355 3.912737 15 H 2.637833 2.593456 3.294249 3.370575 4.321654 16 H 2.861511 3.158205 2.913236 3.911543 4.595333 6 7 8 9 10 6 H 0.000000 7 C 3.711248 0.000000 8 H 4.600607 1.075033 0.000000 9 C 4.092455 1.389687 2.082509 0.000000 10 H 5.105932 2.082063 2.288537 1.074914 0.000000 11 C 2.706239 1.385278 2.096705 2.498436 3.393448 12 H 3.191943 2.029247 2.246976 3.339273 4.078199 13 H 2.600409 2.148081 2.935588 3.007622 3.989079 14 C 3.740820 2.500247 3.394855 1.385939 2.096103 15 H 3.680896 3.010650 3.993290 2.150199 2.937815 16 H 4.591795 3.340103 4.077711 2.028696 2.243691 11 12 13 14 15 11 C 0.000000 12 H 1.076011 0.000000 13 H 1.070349 1.789250 0.000000 14 C 3.113508 4.113241 3.330403 0.000000 15 H 3.328309 4.399307 3.192178 1.070470 0.000000 16 H 4.114347 5.063586 4.401633 1.076030 1.788712 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 1.674121 -0.683909 -0.173459 2 1 0 2.198806 -1.094867 0.668863 3 1 0 1.889250 -1.204651 -1.084740 4 6 0 1.663510 0.718133 -0.153030 5 1 0 1.889091 1.269263 -1.043649 6 1 0 2.163618 1.111684 0.712123 7 6 0 -1.407496 0.677617 -0.200065 8 1 0 -2.177527 1.112878 -0.811044 9 6 0 -1.386335 -0.711894 -0.193738 10 1 0 -2.144051 -1.175383 -0.799119 11 6 0 -0.479576 1.554912 0.336884 12 1 0 -0.575324 2.526454 -0.115596 13 1 0 -0.298431 1.601458 1.390766 14 6 0 -0.430941 -1.558201 0.346461 15 1 0 -0.239884 -1.590171 1.399257 16 1 0 -0.505245 -2.536606 -0.095178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.1898606 3.1902873 1.9948811 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 218.7342018013 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= 7.38D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998566 0.004183 -0.002684 -0.053302 Ang= 6.14 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723406. 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) = -231.551273190 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0029 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 -0.005691833 -0.006926114 -0.005371649 2 1 0.004755042 0.001516813 -0.014352881 3 1 -0.005291005 0.006453834 -0.011021376 4 6 0.002389612 -0.004261526 -0.009350632 5 1 -0.009212801 0.005618606 -0.009698255 6 1 -0.013131532 -0.004445864 -0.005072743 7 6 0.019059916 0.005776534 -0.014996617 8 1 0.001010243 0.007715734 0.007146046 9 6 -0.022851140 -0.007629296 0.004966968 10 1 0.000898304 0.007693562 0.007040165 11 6 -0.002225774 0.002436125 0.007581039 12 1 -0.000364370 -0.008626758 0.008263600 13 1 0.017319595 0.000346691 0.009331374 14 6 0.005195561 0.005084887 0.003909139 15 1 -0.002233383 -0.005648917 0.018408360 16 1 0.010373567 -0.005104313 0.003217463 ------------------------------------------------------------------- Cartesian Forces: Max 0.022851140 RMS 0.008785709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032363249 RMS 0.007152887 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.07921 -0.00166 0.00087 0.00566 0.01047 Eigenvalues --- 0.01999 0.02103 0.02283 0.02653 0.03761 Eigenvalues --- 0.03808 0.04039 0.04511 0.04645 0.05015 Eigenvalues --- 0.05315 0.06004 0.06423 0.06845 0.07312 Eigenvalues --- 0.07364 0.09590 0.10676 0.14570 0.14610 Eigenvalues --- 0.15806 0.16980 0.18860 0.26525 0.39808 Eigenvalues --- 0.39827 0.39998 0.40026 0.40075 0.40390 Eigenvalues --- 0.40462 0.40579 0.40681 0.40973 0.43755 Eigenvalues --- 0.49555 0.50499 Eigenvectors required to have negative eigenvalues: R4 R7 D42 D34 D39 1 -0.59309 -0.57879 0.19344 -0.19167 0.16343 D37 R3 D5 D1 A26 1 -0.16184 0.15443 0.12434 -0.12155 0.09543 RFO step: Lambda0=4.726139322D-03 Lambda=-4.44896206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.651 Iteration 1 RMS(Cart)= 0.08608325 RMS(Int)= 0.00346008 Iteration 2 RMS(Cart)= 0.00367914 RMS(Int)= 0.00148769 Iteration 3 RMS(Cart)= 0.00000409 RMS(Int)= 0.00148769 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00148769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02975 0.00185 0.00000 0.00033 0.00033 2.03009 R2 2.02464 0.00158 0.00000 0.00000 0.00000 2.02465 R3 2.64983 -0.00275 0.00000 -0.03443 -0.03482 2.61501 R4 4.41808 -0.03204 0.00000 0.01872 0.01862 4.43669 R5 2.02460 0.00156 0.00000 0.00003 0.00003 2.02463 R6 2.02957 0.00192 0.00000 0.00192 0.00192 2.03148 R7 4.44509 -0.03236 0.00000 -0.19138 -0.19153 4.25356 R8 2.03152 0.00144 0.00000 0.00095 0.00095 2.03247 R9 2.62613 -0.01419 0.00000 0.00654 0.00690 2.63303 R10 2.61780 0.00910 0.00000 -0.01819 -0.01836 2.59944 R11 2.03129 0.00152 0.00000 0.00207 0.00207 2.03336 R12 2.61905 0.00872 0.00000 -0.02487 -0.02426 2.59479 R13 2.03337 0.00258 0.00000 0.00135 0.00135 2.03471 R14 2.02267 0.00221 0.00000 0.00017 0.00017 2.02283 R15 2.02289 0.00208 0.00000 -0.00072 -0.00072 2.02217 R16 2.03340 0.00259 0.00000 0.00140 0.00140 2.03481 A1 1.96380 0.00070 0.00000 0.01982 0.01464 1.97844 A2 1.95501 0.00531 0.00000 0.04061 0.03895 1.99396 A3 1.69346 -0.00890 0.00000 -0.06388 -0.06228 1.63118 A4 2.09426 0.00329 0.00000 0.03282 0.03153 2.12579 A5 1.76011 -0.00716 0.00000 -0.06437 -0.06288 1.69723 A6 1.94320 0.00270 0.00000 -0.00077 -0.00286 1.94034 A7 2.09514 0.00346 0.00000 0.03400 0.03322 2.12836 A8 1.95476 0.00522 0.00000 0.03048 0.02975 1.98451 A9 1.94509 0.00275 0.00000 0.00967 0.00738 1.95247 A10 1.96394 0.00068 0.00000 0.01726 0.01265 1.97659 A11 1.75379 -0.00744 0.00000 -0.05275 -0.05106 1.70273 A12 1.69725 -0.00876 0.00000 -0.07289 -0.07195 1.62530 A13 2.00240 0.00037 0.00000 0.00414 0.00460 2.00700 A14 2.03050 -0.00068 0.00000 0.00126 0.00161 2.03211 A15 2.24114 0.00004 0.00000 -0.00925 -0.01057 2.23057 A16 2.00186 0.00055 0.00000 0.00599 0.00588 2.00774 A17 2.24315 -0.00034 0.00000 -0.01460 -0.01502 2.22814 A18 2.02878 -0.00048 0.00000 0.00492 0.00503 2.03381 A19 1.87996 -0.00396 0.00000 -0.00883 -0.01011 1.86986 A20 1.89092 -0.00444 0.00000 -0.03364 -0.03264 1.85829 A21 1.63720 -0.00836 0.00000 -0.08268 -0.08141 1.55579 A22 1.92752 0.00656 0.00000 0.03641 0.03548 1.96301 A23 2.12064 0.00569 0.00000 0.04203 0.03939 2.16003 A24 1.97126 -0.00012 0.00000 0.01290 0.00835 1.97961 A25 1.88142 -0.00385 0.00000 -0.03746 -0.03734 1.84408 A26 1.64003 -0.00814 0.00000 -0.08807 -0.08780 1.55223 A27 1.88697 -0.00455 0.00000 -0.01176 -0.01011 1.87686 A28 2.12305 0.00546 0.00000 0.03785 0.03313 2.15618 A29 1.92587 0.00661 0.00000 0.04442 0.04236 1.96823 A30 1.97015 -0.00010 0.00000 0.01962 0.01596 1.98611 D1 2.34000 0.01170 0.00000 0.19126 0.19305 2.53305 D2 -0.02166 0.00016 0.00000 0.08609 0.08631 0.06465 D3 -1.90223 0.00639 0.00000 0.15223 0.15338 -1.74884 D4 -0.02073 0.00022 0.00000 0.07103 0.07085 0.05012 D5 -2.38239 -0.01132 0.00000 -0.03415 -0.03589 -2.41828 D6 2.02023 -0.00509 0.00000 0.03199 0.03118 2.05141 D7 -2.06809 0.00530 0.00000 0.13568 0.13671 -1.93138 D8 1.85343 -0.00624 0.00000 0.03050 0.02997 1.88340 D9 -0.02713 -0.00001 0.00000 0.09664 0.09704 0.06990 D10 2.66260 0.00406 0.00000 -0.03328 -0.03293 2.62966 D11 0.47974 0.00287 0.00000 -0.02429 -0.02580 0.45393 D12 -1.53863 0.00726 0.00000 -0.00780 -0.00876 -1.54739 D13 -1.62019 0.00081 0.00000 -0.04407 -0.04222 -1.66241 D14 2.48013 -0.00038 0.00000 -0.03507 -0.03509 2.44505 D15 0.46177 0.00402 0.00000 -0.01859 -0.01805 0.44372 D16 0.62098 0.00163 0.00000 -0.04672 -0.04529 0.57569 D17 -1.56188 0.00044 0.00000 -0.03772 -0.03816 -1.60004 D18 2.70295 0.00484 0.00000 -0.02123 -0.02112 2.68182 D19 -0.57297 -0.00172 0.00000 -0.13087 -0.13097 -0.70394 D20 -2.65827 -0.00485 0.00000 -0.15060 -0.14963 -2.80790 D21 1.60557 -0.00034 0.00000 -0.12361 -0.12369 1.48187 D22 1.66620 -0.00086 0.00000 -0.11873 -0.11985 1.54636 D23 -0.41910 -0.00399 0.00000 -0.13846 -0.13851 -0.55761 D24 -2.43845 0.00052 0.00000 -0.11147 -0.11257 -2.55102 D25 -2.61685 -0.00412 0.00000 -0.13167 -0.13107 -2.74792 D26 1.58103 -0.00725 0.00000 -0.15141 -0.14973 1.43130 D27 -0.43832 -0.00274 0.00000 -0.12441 -0.12379 -0.56210 D28 -0.00208 0.00001 0.00000 0.01056 0.01096 0.00888 D29 2.98558 -0.00227 0.00000 -0.01876 -0.01859 2.96698 D30 -2.99190 0.00232 0.00000 0.04208 0.04289 -2.94900 D31 -0.00424 0.00003 0.00000 0.01277 0.01334 0.00910 D32 -2.26057 0.00340 0.00000 0.10549 0.10517 -2.15540 D33 -0.19869 -0.00062 0.00000 0.08013 0.07931 -0.11938 D34 2.17067 0.01407 0.00000 0.19625 0.19801 2.36868 D35 0.72718 0.00113 0.00000 0.07373 0.07304 0.80022 D36 2.78905 -0.00289 0.00000 0.04837 0.04718 2.83624 D37 -1.12477 0.01181 0.00000 0.16449 0.16588 -0.95889 D38 -0.73704 -0.00116 0.00000 -0.01893 -0.01748 -0.75452 D39 1.12084 -0.01163 0.00000 -0.14000 -0.14116 0.97968 D40 -2.79408 0.00289 0.00000 -0.00753 -0.00588 -2.79996 D41 2.24862 -0.00340 0.00000 -0.04858 -0.04738 2.20124 D42 -2.17669 -0.01387 0.00000 -0.16965 -0.17106 -2.34775 D43 0.19157 0.00065 0.00000 -0.03718 -0.03578 0.15579 Item Value Threshold Converged? Maximum Force 0.032363 0.000450 NO RMS Force 0.007153 0.000300 NO Maximum Displacement 0.363715 0.001800 NO RMS Displacement 0.086321 0.001200 NO Predicted change in Energy=-2.402998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.273381 0.824823 1.988495 2 1 0 2.983690 0.019826 1.949651 3 1 0 2.724542 1.781525 2.158984 4 6 0 1.056220 0.482045 2.550575 5 1 0 0.490763 1.172812 3.143005 6 1 0 1.021142 -0.525327 2.924245 7 6 0 -0.345068 1.031849 -0.002313 8 1 0 -1.202879 1.639062 -0.230847 9 6 0 0.843567 1.442532 -0.602215 10 1 0 0.763544 2.322943 -1.215622 11 6 0 -0.509423 0.085835 0.982685 12 1 0 -1.462991 0.166843 1.476122 13 1 0 -0.154354 -0.921054 0.905633 14 6 0 2.113163 0.985277 -0.348328 15 1 0 2.395776 -0.044433 -0.418450 16 1 0 2.876347 1.668795 -0.679680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074275 0.000000 3 H 1.071397 1.792920 0.000000 4 C 1.383803 2.071206 2.150649 0.000000 5 H 2.152142 2.994687 2.515670 1.071389 0.000000 6 H 2.065584 2.258012 2.967956 1.075015 1.792438 7 C 3.295823 3.989359 3.828280 2.963635 3.257531 8 H 4.203908 4.990376 4.599590 3.765439 3.803773 9 C 3.022864 3.621635 3.358155 3.302702 3.771457 10 H 3.845821 4.500261 3.940383 4.202239 4.516065 11 C 3.049878 3.625082 3.836350 2.250889 2.617035 12 H 3.828308 4.474239 4.539707 2.756851 2.758193 13 H 3.180342 3.438393 4.142809 2.477905 3.131499 14 C 2.347798 2.640193 2.700816 3.126341 3.854446 15 H 2.562025 2.440835 3.175748 3.299500 4.218379 16 H 2.862693 3.105480 2.844955 3.893043 4.533203 6 7 8 9 10 6 H 0.000000 7 C 3.585536 0.000000 8 H 4.425546 1.075535 0.000000 9 C 4.042267 1.393340 2.089134 0.000000 10 H 5.031650 2.089991 2.303106 1.076009 0.000000 11 C 2.546724 1.375564 2.089511 2.486588 3.384916 12 H 2.957546 2.045424 2.269104 3.356647 4.105084 13 H 2.369216 2.162075 2.990851 2.975902 3.983187 14 C 3.766188 2.482900 3.381918 1.373104 2.088785 15 H 3.646162 2.973849 3.977395 2.157357 2.983980 16 H 4.609147 3.352915 4.103951 2.046800 2.275759 11 12 13 14 15 11 C 0.000000 12 H 1.076724 0.000000 13 H 1.070438 1.794857 0.000000 14 C 3.075475 4.097235 3.216854 0.000000 15 H 3.228054 4.303967 3.004135 1.070089 0.000000 16 H 4.090557 5.072790 4.290185 1.076774 1.798427 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 1.577380 -0.810815 -0.161903 2 1 0 1.997567 -1.252494 0.722647 3 1 0 1.709002 -1.410682 -1.039813 4 6 0 1.661752 0.569811 -0.202731 5 1 0 1.817191 1.101386 -1.119868 6 1 0 2.192889 0.995126 0.629529 7 6 0 -1.292106 0.810150 -0.193066 8 1 0 -1.968174 1.344892 -0.836306 9 6 0 -1.435945 -0.575647 -0.209614 10 1 0 -2.200234 -0.946243 -0.870156 11 6 0 -0.280949 1.546080 0.379774 12 1 0 -0.241165 2.553949 0.003010 13 1 0 0.005049 1.464601 1.408075 14 6 0 -0.603499 -1.512306 0.351740 15 1 0 -0.335615 -1.520087 1.387726 16 1 0 -0.736310 -2.494089 -0.070047 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2369996 3.3388158 2.0768333 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 221.2909237423 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= 7.01D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998776 -0.002959 -0.004278 0.049189 Ang= -5.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723599. 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) = -231.573793131 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0024 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 0.000965759 -0.004549860 -0.002168801 2 1 0.003050745 0.001875960 -0.008081227 3 1 -0.005841083 0.005268877 -0.009432305 4 6 0.000998532 -0.005676840 -0.000663571 5 1 -0.003158686 0.004837882 -0.007221801 6 1 -0.009659304 -0.001739097 -0.003881445 7 6 0.009455555 0.003893014 -0.011865781 8 1 0.001482396 0.005524974 0.005942405 9 6 -0.015134175 -0.003942099 0.002536591 10 1 0.000813483 0.005515851 0.006881084 11 6 -0.004504130 -0.001127208 0.003486441 12 1 0.000680187 -0.007256695 0.005302294 13 1 0.012166776 0.003225099 0.003311103 14 6 0.005567773 0.002915704 0.000001441 15 1 -0.003827996 -0.003249892 0.014605763 16 1 0.006944168 -0.005515671 0.001247809 ------------------------------------------------------------------- Cartesian Forces: Max 0.015134175 RMS 0.006074794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020467608 RMS 0.004563887 Search for a saddle point. Step number 6 out of a maximum of 99 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 --- -0.07830 -0.00132 0.00229 0.00571 0.01048 Eigenvalues --- 0.02076 0.02157 0.02311 0.02649 0.03759 Eigenvalues --- 0.03879 0.03965 0.04509 0.04540 0.04978 Eigenvalues --- 0.05284 0.05867 0.06337 0.06675 0.07317 Eigenvalues --- 0.07479 0.09584 0.10642 0.14168 0.14515 Eigenvalues --- 0.15742 0.16746 0.18790 0.26447 0.39807 Eigenvalues --- 0.39823 0.39999 0.40022 0.40074 0.40390 Eigenvalues --- 0.40467 0.40578 0.40681 0.40972 0.43841 Eigenvalues --- 0.49456 0.50344 Eigenvectors required to have negative eigenvalues: R7 R4 D42 D34 D39 1 0.59517 0.58850 -0.19475 0.18602 -0.16686 D37 R3 D5 D1 A26 1 0.15790 -0.15417 -0.13223 0.11818 -0.09013 RFO step: Lambda0=1.263921281D-03 Lambda=-2.70787341D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.07748844 RMS(Int)= 0.00461747 Iteration 2 RMS(Cart)= 0.00649302 RMS(Int)= 0.00104073 Iteration 3 RMS(Cart)= 0.00000612 RMS(Int)= 0.00104072 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00104072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03009 0.00090 0.00000 0.00084 0.00084 2.03093 R2 2.02465 0.00074 0.00000 0.00022 0.00022 2.02486 R3 2.61501 -0.00027 0.00000 -0.00351 -0.00387 2.61114 R4 4.43669 -0.02047 0.00000 -0.23607 -0.23540 4.20129 R5 2.02463 0.00079 0.00000 -0.00083 -0.00083 2.02381 R6 2.03148 0.00060 0.00000 -0.00138 -0.00138 2.03011 R7 4.25356 -0.01646 0.00000 0.07587 0.07483 4.32839 R8 2.03247 0.00067 0.00000 0.00063 0.00063 2.03310 R9 2.63303 -0.00901 0.00000 -0.00374 -0.00328 2.62976 R10 2.59944 0.00609 0.00000 -0.01168 -0.01151 2.58793 R11 2.03336 0.00053 0.00000 -0.00002 -0.00002 2.03335 R12 2.59479 0.00692 0.00000 -0.00067 -0.00029 2.59450 R13 2.03471 0.00128 0.00000 -0.00119 -0.00119 2.03352 R14 2.02283 0.00076 0.00000 -0.00120 -0.00120 2.02164 R15 2.02217 0.00116 0.00000 0.00115 0.00115 2.02332 R16 2.03481 0.00104 0.00000 -0.00008 -0.00008 2.03472 A1 1.97844 0.00033 0.00000 0.01189 0.00999 1.98843 A2 1.99396 0.00234 0.00000 0.01460 0.01505 2.00901 A3 1.63118 -0.00504 0.00000 -0.02053 -0.02021 1.61097 A4 2.12579 0.00243 0.00000 0.01152 0.01124 2.13703 A5 1.69723 -0.00541 0.00000 -0.07258 -0.07156 1.62567 A6 1.94034 0.00178 0.00000 0.03159 0.02983 1.97017 A7 2.12836 0.00124 0.00000 0.01065 0.00950 2.13786 A8 1.98451 0.00331 0.00000 0.02726 0.02572 2.01023 A9 1.95247 0.00085 0.00000 -0.04117 -0.04412 1.90834 A10 1.97659 0.00025 0.00000 0.02119 0.01967 1.99626 A11 1.70273 -0.00354 0.00000 -0.00700 -0.00545 1.69728 A12 1.62530 -0.00526 0.00000 -0.04299 -0.04133 1.58397 A13 2.00700 0.00077 0.00000 0.01322 0.01385 2.02085 A14 2.03211 -0.00012 0.00000 0.00665 0.00769 2.03980 A15 2.23057 -0.00093 0.00000 -0.02178 -0.02352 2.20705 A16 2.00774 0.00035 0.00000 0.01188 0.01281 2.02054 A17 2.22814 -0.00019 0.00000 -0.01566 -0.01720 2.21094 A18 2.03381 -0.00042 0.00000 0.00170 0.00219 2.03600 A19 1.86986 -0.00251 0.00000 -0.06025 -0.06157 1.80829 A20 1.85829 -0.00339 0.00000 -0.00531 -0.00330 1.85498 A21 1.55579 -0.00366 0.00000 -0.03887 -0.03937 1.51641 A22 1.96301 0.00441 0.00000 0.04005 0.03930 2.00230 A23 2.16003 0.00148 0.00000 0.00623 0.00244 2.16247 A24 1.97961 -0.00021 0.00000 0.01923 0.01783 1.99744 A25 1.84408 -0.00209 0.00000 0.01487 0.01390 1.85798 A26 1.55223 -0.00555 0.00000 -0.03991 -0.03883 1.51341 A27 1.87686 -0.00300 0.00000 -0.04569 -0.04609 1.83076 A28 2.15618 0.00240 0.00000 0.00699 0.00624 2.16242 A29 1.96823 0.00410 0.00000 0.02832 0.02890 1.99713 A30 1.98611 -0.00022 0.00000 0.00461 0.00253 1.98864 D1 2.53305 0.00700 0.00000 0.12615 0.12699 2.66004 D2 0.06465 -0.00044 0.00000 0.02786 0.02719 0.09184 D3 -1.74884 0.00374 0.00000 0.08838 0.08848 -1.66037 D4 0.05012 -0.00111 0.00000 0.06214 0.06247 0.11259 D5 -2.41828 -0.00854 0.00000 -0.03615 -0.03733 -2.45561 D6 2.05141 -0.00437 0.00000 0.02437 0.02396 2.07536 D7 -1.93138 0.00310 0.00000 0.12656 0.12751 -1.80388 D8 1.88340 -0.00434 0.00000 0.02826 0.02771 1.91111 D9 0.06990 -0.00017 0.00000 0.08879 0.08899 0.15890 D10 2.62966 0.00282 0.00000 -0.00750 -0.00830 2.62136 D11 0.45393 0.00247 0.00000 -0.00432 -0.00443 0.44950 D12 -1.54739 0.00496 0.00000 0.01004 0.00878 -1.53861 D13 -1.66241 0.00165 0.00000 -0.00777 -0.00754 -1.66995 D14 2.44505 0.00130 0.00000 -0.00459 -0.00367 2.44138 D15 0.44372 0.00379 0.00000 0.00978 0.00954 0.45326 D16 0.57569 0.00211 0.00000 -0.02260 -0.02339 0.55230 D17 -1.60004 0.00177 0.00000 -0.01941 -0.01952 -1.61956 D18 2.68182 0.00425 0.00000 -0.00505 -0.00631 2.67551 D19 -0.70394 -0.00169 0.00000 -0.12613 -0.12557 -0.82951 D20 -2.80790 -0.00373 0.00000 -0.13854 -0.13809 -2.94600 D21 1.48187 -0.00196 0.00000 -0.14576 -0.14435 1.33752 D22 1.54636 -0.00200 0.00000 -0.13822 -0.13824 1.40811 D23 -0.55761 -0.00405 0.00000 -0.15063 -0.15076 -0.70837 D24 -2.55102 -0.00227 0.00000 -0.15785 -0.15702 -2.70804 D25 -2.74792 -0.00307 0.00000 -0.12481 -0.12536 -2.87328 D26 1.43130 -0.00511 0.00000 -0.13722 -0.13788 1.29342 D27 -0.56210 -0.00333 0.00000 -0.14444 -0.14414 -0.70625 D28 0.00888 -0.00035 0.00000 -0.00200 -0.00301 0.00587 D29 2.96698 -0.00210 0.00000 -0.01542 -0.01661 2.95037 D30 -2.94900 0.00148 0.00000 0.00967 0.00850 -2.94051 D31 0.00910 -0.00026 0.00000 -0.00375 -0.00511 0.00399 D32 -2.15540 0.00333 0.00000 0.06669 0.06567 -2.08974 D33 -0.11938 0.00010 0.00000 0.04516 0.04387 -0.07551 D34 2.36868 0.00922 0.00000 0.15827 0.15854 2.52722 D35 0.80022 0.00154 0.00000 0.05541 0.05456 0.85478 D36 2.83624 -0.00169 0.00000 0.03388 0.03277 2.86901 D37 -0.95889 0.00743 0.00000 0.14700 0.14744 -0.81145 D38 -0.75452 -0.00170 0.00000 -0.05829 -0.05935 -0.81386 D39 0.97968 -0.00926 0.00000 -0.09525 -0.09602 0.88366 D40 -2.79996 0.00103 0.00000 -0.02731 -0.02755 -2.82751 D41 2.20124 -0.00339 0.00000 -0.07100 -0.07212 2.12911 D42 -2.34775 -0.01096 0.00000 -0.10796 -0.10879 -2.45654 D43 0.15579 -0.00066 0.00000 -0.04002 -0.04033 0.11547 Item Value Threshold Converged? Maximum Force 0.020468 0.000450 NO RMS Force 0.004564 0.000300 NO Maximum Displacement 0.276481 0.001800 NO RMS Displacement 0.081825 0.001200 NO Predicted change in Energy=-1.424874D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264418 0.811339 1.922807 2 1 0 2.941168 -0.020734 1.854343 3 1 0 2.751545 1.761481 2.012677 4 6 0 1.057217 0.536299 2.536210 5 1 0 0.490305 1.284433 3.051810 6 1 0 0.969906 -0.450687 2.951334 7 6 0 -0.356638 1.035842 0.016443 8 1 0 -1.212477 1.661098 -0.168197 9 6 0 0.840634 1.466579 -0.547093 10 1 0 0.790949 2.384651 -1.106068 11 6 0 -0.507985 0.036418 0.940406 12 1 0 -1.459438 0.028482 1.443047 13 1 0 -0.039367 -0.922292 0.864551 14 6 0 2.094257 0.970197 -0.288200 15 1 0 2.342694 -0.070779 -0.320361 16 1 0 2.900230 1.621021 -0.581769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074721 0.000000 3 H 1.071512 1.799255 0.000000 4 C 1.381754 2.079543 2.155436 0.000000 5 H 2.155445 3.023925 2.533886 1.070952 0.000000 6 H 2.079985 2.296546 2.991488 1.074287 1.802985 7 C 3.248779 3.920429 3.764612 2.932193 3.161102 8 H 4.145261 4.916503 4.525456 3.705469 3.661938 9 C 2.925219 3.520119 3.207954 3.227860 3.620498 10 H 3.717594 4.378739 3.736154 4.093103 4.311475 11 C 3.041682 3.568642 3.840591 2.290486 2.648046 12 H 3.835380 4.420059 4.589132 2.790418 2.822592 13 H 3.071288 3.267428 4.038567 2.474758 3.151871 14 C 2.223228 2.507927 2.520356 3.039903 3.718478 15 H 2.411652 2.256106 2.994563 3.190767 4.079152 16 H 2.707903 2.937972 2.602496 3.780887 4.373091 6 7 8 9 10 6 H 0.000000 7 C 3.547263 0.000000 8 H 4.353608 1.075870 0.000000 9 C 3.991442 1.391607 2.096822 0.000000 10 H 4.953148 2.096729 2.327412 1.076001 0.000000 11 C 2.542688 1.369475 2.089233 2.465114 3.374831 12 H 2.899352 2.065463 2.307061 3.364388 4.136878 13 H 2.365525 2.157368 3.019381 2.910987 3.938101 14 C 3.711827 2.470628 3.380271 1.372949 2.090024 15 H 3.568314 2.936740 3.957498 2.161264 3.009051 16 H 4.527796 3.362660 4.133643 2.065669 2.303712 11 12 13 14 15 11 C 0.000000 12 H 1.076092 0.000000 13 H 1.069805 1.804226 0.000000 14 C 3.025405 4.063593 3.076150 0.000000 15 H 3.118877 4.192334 2.793440 1.070695 0.000000 16 H 4.055109 5.063868 4.147471 1.076730 1.800380 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 1.616469 -0.612899 -0.131176 2 1 0 2.060771 -0.958851 0.784213 3 1 0 1.776194 -1.265754 -0.965685 4 6 0 1.547432 0.760429 -0.267006 5 1 0 1.548437 1.244809 -1.222156 6 1 0 2.024174 1.321595 0.515236 7 6 0 -1.381456 0.636842 -0.203006 8 1 0 -2.093479 1.078947 -0.877589 9 6 0 -1.303754 -0.752332 -0.229967 10 1 0 -1.959696 -1.244093 -0.926881 11 6 0 -0.511391 1.488483 0.424015 12 1 0 -0.587025 2.516622 0.115497 13 1 0 -0.159265 1.351365 1.424859 14 6 0 -0.345228 -1.531851 0.368839 15 1 0 -0.056855 -1.440046 1.395873 16 1 0 -0.285685 -2.536624 -0.013567 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2765698 3.4703252 2.1603024 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 223.4312469491 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997671 0.004668 -0.002959 -0.067980 Ang= 7.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723826. 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) = -231.586782992 A.U. after 13 cycles NFock= 13 Conv=0.44D-08 -V/T= 2.0022 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 0.000653865 -0.002619952 -0.000581770 2 1 0.002828564 0.002286621 -0.002492239 3 1 -0.005345673 0.003462297 -0.004444321 4 6 0.001309744 -0.006007875 -0.002359705 5 1 -0.001402268 0.003257225 -0.005500078 6 1 -0.007445847 -0.000671094 -0.002217295 7 6 0.005571389 0.004060132 -0.008846504 8 1 0.001526777 0.003648058 0.004400271 9 6 -0.009438553 -0.001123477 -0.001815320 10 1 0.000269525 0.003754705 0.005721346 11 6 -0.001118056 -0.000708983 0.005437990 12 1 0.000989720 -0.006012513 0.003009348 13 1 0.008362761 0.003106107 0.001979230 14 6 0.004046995 0.000358998 0.000665278 15 1 -0.005219472 -0.001794952 0.007412598 16 1 0.004410526 -0.004995296 -0.000368829 ------------------------------------------------------------------- Cartesian Forces: Max 0.009438553 RMS 0.004192376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013104005 RMS 0.002955126 Search for a saddle point. Step number 7 out of a maximum of 99 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 --- -0.07753 -0.00251 0.00410 0.00922 0.01139 Eigenvalues --- 0.02073 0.02180 0.02310 0.02645 0.03813 Eigenvalues --- 0.03843 0.03960 0.04474 0.04524 0.04992 Eigenvalues --- 0.05329 0.05760 0.06234 0.06583 0.07373 Eigenvalues --- 0.07418 0.09549 0.10623 0.13871 0.14443 Eigenvalues --- 0.15706 0.16600 0.18733 0.26383 0.39807 Eigenvalues --- 0.39820 0.39998 0.40019 0.40074 0.40390 Eigenvalues --- 0.40471 0.40577 0.40681 0.40971 0.43903 Eigenvalues --- 0.49336 0.50204 Eigenvectors required to have negative eigenvalues: R4 R7 D42 D34 D39 1 0.61078 0.58113 -0.19289 0.18236 -0.16492 R3 D37 D5 D1 R9 1 -0.15619 0.15388 -0.13451 0.11518 0.08763 RFO step: Lambda0=4.998826129D-04 Lambda=-1.72451061D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.738 Iteration 1 RMS(Cart)= 0.09955556 RMS(Int)= 0.00689491 Iteration 2 RMS(Cart)= 0.00948957 RMS(Int)= 0.00146323 Iteration 3 RMS(Cart)= 0.00001817 RMS(Int)= 0.00146312 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00146312 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03093 0.00017 0.00000 -0.00028 -0.00028 2.03064 R2 2.02486 0.00027 0.00000 -0.00038 -0.00038 2.02448 R3 2.61114 -0.00208 0.00000 0.00321 0.00350 2.61464 R4 4.20129 -0.00895 0.00000 0.07735 0.07735 4.27864 R5 2.02381 0.00037 0.00000 0.00107 0.00107 2.02487 R6 2.03011 0.00036 0.00000 -0.00030 -0.00030 2.02981 R7 4.32839 -0.01310 0.00000 -0.24335 -0.24293 4.08546 R8 2.03310 0.00015 0.00000 -0.00146 -0.00146 2.03164 R9 2.62976 -0.00667 0.00000 -0.01017 -0.01062 2.61913 R10 2.58793 0.00571 0.00000 0.00457 0.00385 2.59179 R11 2.03335 0.00022 0.00000 -0.00045 -0.00045 2.03290 R12 2.59450 0.00434 0.00000 -0.00425 -0.00403 2.59047 R13 2.03352 0.00057 0.00000 -0.00089 -0.00089 2.03263 R14 2.02164 0.00074 0.00000 0.00261 0.00261 2.02425 R15 2.02332 0.00031 0.00000 0.00006 0.00006 2.02338 R16 2.03472 0.00038 0.00000 -0.00157 -0.00157 2.03316 A1 1.98843 0.00015 0.00000 0.02070 0.02077 2.00920 A2 2.00901 0.00058 0.00000 0.00911 0.00925 2.01826 A3 1.61097 -0.00126 0.00000 0.03954 0.04075 1.65172 A4 2.13703 0.00124 0.00000 -0.00145 -0.00266 2.13437 A5 1.62567 -0.00219 0.00000 -0.04020 -0.03915 1.58652 A6 1.97017 -0.00014 0.00000 -0.03975 -0.04364 1.92653 A7 2.13786 0.00047 0.00000 -0.00768 -0.00704 2.13082 A8 2.01023 0.00206 0.00000 0.02435 0.02386 2.03408 A9 1.90834 0.00131 0.00000 0.00253 -0.00112 1.90723 A10 1.99626 0.00002 0.00000 0.01065 0.00967 2.00593 A11 1.69728 -0.00255 0.00000 -0.01829 -0.01722 1.68006 A12 1.58397 -0.00371 0.00000 -0.03377 -0.03177 1.55221 A13 2.02085 0.00042 0.00000 0.02435 0.02543 2.04628 A14 2.03980 0.00013 0.00000 0.01233 0.01308 2.05288 A15 2.20705 -0.00078 0.00000 -0.03718 -0.03934 2.16770 A16 2.02054 0.00051 0.00000 0.02062 0.02055 2.04110 A17 2.21094 -0.00150 0.00000 -0.03567 -0.03663 2.17431 A18 2.03600 0.00073 0.00000 0.01428 0.01513 2.05112 A19 1.80829 -0.00100 0.00000 -0.01561 -0.02158 1.78671 A20 1.85498 -0.00233 0.00000 -0.04417 -0.04119 1.81379 A21 1.51641 -0.00238 0.00000 0.00421 0.00607 1.52249 A22 2.00230 0.00255 0.00000 0.03287 0.03286 2.03517 A23 2.16247 0.00047 0.00000 -0.01110 -0.01077 2.15171 A24 1.99744 -0.00024 0.00000 0.00428 0.00351 2.00094 A25 1.85798 -0.00098 0.00000 -0.05328 -0.05418 1.80380 A26 1.51341 -0.00199 0.00000 -0.01307 -0.01552 1.49789 A27 1.83076 -0.00158 0.00000 0.00031 0.00328 1.83405 A28 2.16242 0.00034 0.00000 -0.00803 -0.00894 2.15348 A29 1.99713 0.00206 0.00000 0.03024 0.02917 2.02630 A30 1.98864 -0.00006 0.00000 0.01392 0.01367 2.00231 D1 2.66004 0.00344 0.00000 0.09428 0.09529 2.75533 D2 0.09184 -0.00139 0.00000 0.03875 0.03877 0.13062 D3 -1.66037 0.00140 0.00000 0.06679 0.06689 -1.59347 D4 0.11259 -0.00014 0.00000 0.03597 0.03612 0.14871 D5 -2.45561 -0.00497 0.00000 -0.01955 -0.02039 -2.47600 D6 2.07536 -0.00218 0.00000 0.00848 0.00773 2.08309 D7 -1.80388 0.00212 0.00000 0.12472 0.12433 -1.67955 D8 1.91111 -0.00271 0.00000 0.06919 0.06782 1.97892 D9 0.15890 0.00008 0.00000 0.09723 0.09594 0.25483 D10 2.62136 0.00243 0.00000 0.02291 0.02325 2.64461 D11 0.44950 0.00284 0.00000 0.04259 0.04228 0.49178 D12 -1.53861 0.00352 0.00000 0.03161 0.03205 -1.50656 D13 -1.66995 0.00233 0.00000 0.04402 0.04358 -1.62637 D14 2.44138 0.00273 0.00000 0.06370 0.06261 2.50399 D15 0.45326 0.00341 0.00000 0.05273 0.05239 0.50565 D16 0.55230 0.00245 0.00000 0.00379 0.00572 0.55802 D17 -1.61956 0.00286 0.00000 0.02347 0.02475 -1.59481 D18 2.67551 0.00354 0.00000 0.01250 0.01452 2.69003 D19 -0.82951 -0.00169 0.00000 -0.18180 -0.18241 -1.01192 D20 -2.94600 -0.00303 0.00000 -0.19127 -0.19150 -3.13750 D21 1.33752 -0.00191 0.00000 -0.19374 -0.19403 1.14349 D22 1.40811 -0.00197 0.00000 -0.19949 -0.20010 1.20801 D23 -0.70837 -0.00331 0.00000 -0.20897 -0.20919 -0.91756 D24 -2.70804 -0.00219 0.00000 -0.21143 -0.21172 -2.91976 D25 -2.87328 -0.00268 0.00000 -0.19499 -0.19535 -3.06863 D26 1.29342 -0.00402 0.00000 -0.20446 -0.20444 1.08898 D27 -0.70625 -0.00290 0.00000 -0.20693 -0.20697 -0.91321 D28 0.00587 0.00025 0.00000 0.02301 0.02422 0.03009 D29 2.95037 -0.00120 0.00000 0.02052 0.02081 2.97118 D30 -2.94051 0.00166 0.00000 0.02404 0.02721 -2.91329 D31 0.00399 0.00021 0.00000 0.02156 0.02381 0.02780 D32 -2.08974 0.00284 0.00000 0.12595 0.12633 -1.96341 D33 -0.07551 0.00065 0.00000 0.07902 0.07850 0.00300 D34 2.52722 0.00636 0.00000 0.13503 0.13681 2.66403 D35 0.85478 0.00145 0.00000 0.12600 0.12451 0.97929 D36 2.86901 -0.00074 0.00000 0.07908 0.07668 2.94569 D37 -0.81145 0.00496 0.00000 0.13508 0.13499 -0.67646 D38 -0.81386 -0.00152 0.00000 -0.06787 -0.06419 -0.87805 D39 0.88366 -0.00460 0.00000 -0.12557 -0.12414 0.75952 D40 -2.82751 -0.00007 0.00000 -0.05041 -0.04824 -2.87576 D41 2.12911 -0.00301 0.00000 -0.06981 -0.06712 2.06199 D42 -2.45654 -0.00609 0.00000 -0.12751 -0.12708 -2.58362 D43 0.11547 -0.00155 0.00000 -0.05235 -0.05118 0.06429 Item Value Threshold Converged? Maximum Force 0.013104 0.000450 NO RMS Force 0.002955 0.000300 NO Maximum Displacement 0.402646 0.001800 NO RMS Displacement 0.104164 0.001200 NO Predicted change in Energy=-1.191330D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.240392 0.784974 1.922518 2 1 0 2.887161 -0.072890 1.901040 3 1 0 2.741102 1.730984 1.967899 4 6 0 0.993627 0.580767 2.486650 5 1 0 0.407575 1.387261 2.879412 6 1 0 0.830708 -0.369642 2.959870 7 6 0 -0.333664 1.064243 0.072099 8 1 0 -1.202966 1.689737 -0.022288 9 6 0 0.838441 1.514110 -0.515053 10 1 0 0.803391 2.473314 -1.000816 11 6 0 -0.403652 0.005094 0.940636 12 1 0 -1.332537 -0.125721 1.466960 13 1 0 0.173704 -0.889652 0.824330 14 6 0 2.070581 0.942585 -0.329757 15 1 0 2.236677 -0.115146 -0.337891 16 1 0 2.916877 1.533333 -0.633671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074571 0.000000 3 H 1.071310 1.811012 0.000000 4 C 1.383607 2.087026 2.155405 0.000000 5 H 2.153512 3.039342 2.528705 1.071518 0.000000 6 H 2.096770 2.331991 3.007697 1.074131 1.808928 7 C 3.182422 3.874508 3.673253 2.797411 2.921435 8 H 4.056795 4.851308 4.417943 3.514200 3.332446 9 C 2.904971 3.543068 3.135634 3.147289 3.424051 10 H 3.668971 4.387029 3.622022 3.972448 4.048747 11 C 2.926308 3.428981 3.731413 2.161931 2.515418 12 H 3.715202 4.242296 4.504756 2.636273 2.704094 13 H 2.877775 3.031378 3.842787 2.365949 3.076100 14 C 2.264160 2.583496 2.519999 3.036921 3.641716 15 H 2.433040 2.331894 2.996550 3.163464 3.994231 16 H 2.748050 3.000933 2.614982 3.787173 4.319686 6 7 8 9 10 6 H 0.000000 7 C 3.427974 0.000000 8 H 4.155735 1.075099 0.000000 9 C 3.952678 1.385986 2.107369 0.000000 10 H 4.875467 2.104643 2.365794 1.075764 0.000000 11 C 2.396117 1.371514 2.098606 2.436997 3.364268 12 H 2.639680 2.087917 2.351708 3.366090 4.172180 13 H 2.294034 2.154293 3.043885 2.830882 3.877784 14 C 3.752448 2.440632 3.371778 1.370819 2.097432 15 H 3.593987 2.857569 3.897224 2.154281 3.032146 16 H 4.570224 3.359192 4.167896 2.081906 2.342046 11 12 13 14 15 11 C 0.000000 12 H 1.075619 0.000000 13 H 1.071185 1.807022 0.000000 14 C 2.935067 3.993831 2.878742 0.000000 15 H 2.936056 3.999611 2.491280 1.070724 0.000000 16 H 3.979933 5.022213 3.939749 1.075901 1.807662 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 1.488784 -0.839112 -0.133166 2 1 0 1.916222 -1.215787 0.777940 3 1 0 1.495635 -1.524834 -0.956235 4 6 0 1.570808 0.530503 -0.311482 5 1 0 1.510845 0.982887 -1.280968 6 1 0 2.156968 1.073759 0.406186 7 6 0 -1.206583 0.850815 -0.216575 8 1 0 -1.767080 1.453522 -0.908259 9 6 0 -1.395346 -0.521101 -0.272898 10 1 0 -2.069628 -0.889909 -1.025621 11 6 0 -0.205732 1.462754 0.493974 12 1 0 -0.054723 2.511361 0.308024 13 1 0 0.119266 1.128793 1.458487 14 6 0 -0.629051 -1.439977 0.396134 15 1 0 -0.324211 -1.322324 1.415781 16 1 0 -0.720572 -2.460764 0.068749 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3638096 3.5980678 2.2757095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.0355090071 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996503 -0.006331 -0.004319 0.083199 Ang= -9.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723983. 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) = -231.596534320 A.U. after 13 cycles NFock= 13 Conv=0.36D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000870660 -0.000936507 -0.003323438 2 1 0.003718888 0.002400345 -0.002181336 3 1 -0.003614353 0.001542138 -0.002788261 4 6 -0.001842359 -0.004845903 -0.003274855 5 1 0.002010502 0.001629460 -0.001202832 6 1 -0.003358745 0.000683638 0.001015801 7 6 0.000018543 0.002758170 -0.009496345 8 1 0.001062476 0.002027837 0.002593438 9 6 -0.006884302 0.001100121 -0.001959150 10 1 0.000354466 0.001772766 0.003589465 11 6 0.001858942 -0.000699260 0.007671909 12 1 0.000835519 -0.004197722 0.000980265 13 1 0.002180024 0.001974247 -0.002542762 14 6 0.005244534 0.000349309 0.006729361 15 1 -0.003681392 -0.001043311 0.004684794 16 1 0.002967917 -0.004515328 -0.000496054 ------------------------------------------------------------------- Cartesian Forces: Max 0.009496345 RMS 0.003333116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009733476 RMS 0.001974111 Search for a saddle point. Step number 8 out of a maximum of 99 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 --- -0.07609 -0.00094 0.00584 0.00959 0.01398 Eigenvalues --- 0.02086 0.02162 0.02308 0.02637 0.03747 Eigenvalues --- 0.03816 0.03989 0.04443 0.04490 0.05011 Eigenvalues --- 0.05410 0.05707 0.06139 0.06577 0.07330 Eigenvalues --- 0.07510 0.09512 0.10597 0.13598 0.14355 Eigenvalues --- 0.15675 0.16443 0.18649 0.26286 0.39807 Eigenvalues --- 0.39815 0.39996 0.40014 0.40072 0.40395 Eigenvalues --- 0.40473 0.40576 0.40680 0.40971 0.43874 Eigenvalues --- 0.49230 0.49981 Eigenvectors required to have negative eigenvalues: R7 R4 D42 D34 D39 1 -0.60887 -0.59488 0.18905 -0.17274 0.15934 R3 D37 D5 D1 D8 1 0.15787 -0.14200 0.13670 -0.10998 0.08820 RFO step: Lambda0=6.006633259D-04 Lambda=-9.75045882D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11070573 RMS(Int)= 0.03544111 Iteration 2 RMS(Cart)= 0.03714315 RMS(Int)= 0.00299741 Iteration 3 RMS(Cart)= 0.00096137 RMS(Int)= 0.00287714 Iteration 4 RMS(Cart)= 0.00000084 RMS(Int)= 0.00287714 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03064 0.00037 0.00000 0.00094 0.00094 2.03158 R2 2.02448 -0.00045 0.00000 -0.00169 -0.00169 2.02279 R3 2.61464 -0.00066 0.00000 0.03694 0.03589 2.65053 R4 4.27864 -0.00973 0.00000 -0.18278 -0.18389 4.09476 R5 2.02487 -0.00031 0.00000 0.00067 0.00067 2.02555 R6 2.02981 0.00035 0.00000 0.00076 0.00076 2.03057 R7 4.08546 -0.00412 0.00000 -0.03705 -0.03667 4.04879 R8 2.03164 0.00009 0.00000 -0.00108 -0.00108 2.03056 R9 2.61913 -0.00350 0.00000 0.00175 0.00283 2.62196 R10 2.59179 0.00564 0.00000 -0.01079 -0.00873 2.58306 R11 2.03290 -0.00005 0.00000 -0.00250 -0.00250 2.03040 R12 2.59047 0.00534 0.00000 -0.01378 -0.01470 2.57577 R13 2.03263 0.00027 0.00000 -0.00011 -0.00011 2.03252 R14 2.02425 -0.00020 0.00000 0.00135 0.00135 2.02560 R15 2.02338 0.00042 0.00000 0.00038 0.00038 2.02376 R16 2.03316 0.00000 0.00000 -0.00312 -0.00312 2.03004 A1 2.00920 -0.00050 0.00000 0.01912 0.01825 2.02745 A2 2.01826 0.00104 0.00000 0.00648 0.00774 2.02600 A3 1.65172 -0.00205 0.00000 -0.02699 -0.02237 1.62935 A4 2.13437 0.00054 0.00000 -0.00806 -0.00754 2.12683 A5 1.58652 -0.00151 0.00000 0.00677 0.01234 1.59886 A6 1.92653 0.00117 0.00000 -0.01205 -0.02489 1.90163 A7 2.13082 -0.00048 0.00000 -0.02631 -0.02497 2.10586 A8 2.03408 0.00086 0.00000 0.01123 0.01140 2.04548 A9 1.90723 -0.00052 0.00000 0.01665 0.00498 1.91221 A10 2.00593 -0.00023 0.00000 0.01433 0.01408 2.02001 A11 1.68006 0.00045 0.00000 -0.04037 -0.03591 1.64415 A12 1.55221 -0.00021 0.00000 0.03261 0.03653 1.58874 A13 2.04628 0.00071 0.00000 0.02510 0.02556 2.07184 A14 2.05288 0.00104 0.00000 0.01984 0.02120 2.07408 A15 2.16770 -0.00201 0.00000 -0.04460 -0.04664 2.12107 A16 2.04110 0.00038 0.00000 0.02312 0.02553 2.06663 A17 2.17431 -0.00096 0.00000 -0.04007 -0.04521 2.12910 A18 2.05112 0.00035 0.00000 0.01755 0.01984 2.07096 A19 1.78671 0.00020 0.00000 -0.01865 -0.02040 1.76631 A20 1.81379 -0.00092 0.00000 -0.00309 0.00005 1.81384 A21 1.52249 0.00050 0.00000 -0.00257 -0.00462 1.51787 A22 2.03517 0.00137 0.00000 0.02785 0.02801 2.06317 A23 2.15171 -0.00123 0.00000 -0.02035 -0.02051 2.13119 A24 2.00094 -0.00016 0.00000 0.00224 0.00227 2.00322 A25 1.80380 0.00082 0.00000 -0.02939 -0.04005 1.76375 A26 1.49789 -0.00195 0.00000 -0.03558 -0.03308 1.46481 A27 1.83405 -0.00123 0.00000 -0.00456 0.00093 1.83497 A28 2.15348 0.00004 0.00000 -0.00499 -0.00723 2.14625 A29 2.02630 0.00109 0.00000 0.02873 0.03080 2.05710 A30 2.00231 -0.00014 0.00000 0.00816 0.00697 2.00928 D1 2.75533 0.00073 0.00000 -0.13905 -0.13640 2.61893 D2 0.13062 0.00044 0.00000 -0.14224 -0.14207 -0.01145 D3 -1.59347 0.00061 0.00000 -0.19547 -0.19422 -1.78769 D4 0.14871 -0.00132 0.00000 -0.18071 -0.18110 -0.03238 D5 -2.47600 -0.00161 0.00000 -0.18390 -0.18677 -2.66277 D6 2.08309 -0.00144 0.00000 -0.23713 -0.23891 1.84418 D7 -1.67955 -0.00053 0.00000 -0.17606 -0.17463 -1.85418 D8 1.97892 -0.00081 0.00000 -0.17925 -0.18030 1.79863 D9 0.25483 -0.00065 0.00000 -0.23248 -0.23244 0.02239 D10 2.64461 0.00233 0.00000 0.29343 0.29345 2.93806 D11 0.49178 0.00269 0.00000 0.30899 0.30879 0.80057 D12 -1.50656 0.00340 0.00000 0.31008 0.31001 -1.19656 D13 -1.62637 0.00157 0.00000 0.31180 0.31156 -1.31480 D14 2.50399 0.00193 0.00000 0.32736 0.32690 2.83089 D15 0.50565 0.00264 0.00000 0.32845 0.32812 0.83377 D16 0.55802 0.00179 0.00000 0.30268 0.30199 0.86001 D17 -1.59481 0.00215 0.00000 0.31824 0.31733 -1.27748 D18 2.69003 0.00286 0.00000 0.31933 0.31854 3.00858 D19 -1.01192 -0.00064 0.00000 0.11089 0.11141 -0.90051 D20 -3.13750 -0.00186 0.00000 0.08923 0.08908 -3.04841 D21 1.14349 -0.00176 0.00000 0.08776 0.08789 1.23138 D22 1.20801 -0.00115 0.00000 0.06670 0.06719 1.27520 D23 -0.91756 -0.00238 0.00000 0.04504 0.04486 -0.87270 D24 -2.91976 -0.00228 0.00000 0.04357 0.04367 -2.87609 D25 -3.06863 -0.00139 0.00000 0.08355 0.08350 -2.98513 D26 1.08898 -0.00262 0.00000 0.06190 0.06117 1.15015 D27 -0.91321 -0.00252 0.00000 0.06042 0.05997 -0.85324 D28 0.03009 -0.00054 0.00000 -0.01928 -0.02011 0.00998 D29 2.97118 -0.00185 0.00000 -0.01309 -0.01646 2.95472 D30 -2.91329 0.00088 0.00000 -0.02409 -0.02362 -2.93692 D31 0.02780 -0.00043 0.00000 -0.01790 -0.01997 0.00783 D32 -1.96341 0.00159 0.00000 0.04990 0.04681 -1.91660 D33 0.00300 0.00122 0.00000 0.04679 0.04602 0.04902 D34 2.66403 0.00119 0.00000 0.07130 0.07111 2.73515 D35 0.97929 0.00013 0.00000 0.05524 0.05077 1.03006 D36 2.94569 -0.00024 0.00000 0.05213 0.04998 2.99567 D37 -0.67646 -0.00027 0.00000 0.07664 0.07507 -0.60138 D38 -0.87805 -0.00054 0.00000 -0.14957 -0.14619 -1.02424 D39 0.75952 -0.00237 0.00000 -0.21463 -0.21471 0.54482 D40 -2.87576 -0.00011 0.00000 -0.13893 -0.13542 -3.01117 D41 2.06199 -0.00186 0.00000 -0.14282 -0.14196 1.92003 D42 -2.58362 -0.00368 0.00000 -0.20788 -0.21048 -2.79410 D43 0.06429 -0.00143 0.00000 -0.13218 -0.13119 -0.06690 Item Value Threshold Converged? Maximum Force 0.009733 0.000450 NO RMS Force 0.001974 0.000300 NO Maximum Displacement 0.505173 0.001800 NO RMS Displacement 0.140793 0.001200 NO Predicted change in Energy=-9.236140D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.218159 0.900773 1.873544 2 1 0 3.001541 0.164729 1.891393 3 1 0 2.532177 1.923702 1.845345 4 6 0 0.997809 0.516546 2.448355 5 1 0 0.355813 1.243426 2.904862 6 1 0 0.935462 -0.478427 2.849309 7 6 0 -0.322834 1.133452 0.109117 8 1 0 -1.160009 1.806315 0.077502 9 6 0 0.874479 1.531731 -0.467876 10 1 0 0.925464 2.505469 -0.919157 11 6 0 -0.399691 0.022243 0.901398 12 1 0 -1.317515 -0.162132 1.430965 13 1 0 0.196902 -0.849520 0.719538 14 6 0 2.031496 0.834976 -0.284251 15 1 0 2.056355 -0.225937 -0.140281 16 1 0 2.941809 1.266007 -0.657823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075066 0.000000 3 H 1.070414 1.821101 0.000000 4 C 1.402602 2.109248 2.167486 0.000000 5 H 2.156237 3.031598 2.514341 1.071873 0.000000 6 H 2.121231 2.366418 3.054123 1.074534 1.817652 7 C 3.102255 3.894406 3.433667 2.756212 2.879036 8 H 3.931639 4.827370 4.095276 3.455521 3.257073 9 C 2.772333 3.458213 2.872733 3.090342 3.424544 10 H 3.470632 4.205752 3.249992 3.911673 4.066986 11 C 2.927460 3.545247 3.619728 2.142526 2.464943 12 H 3.718418 4.355810 4.398016 2.618475 2.635905 13 H 2.912170 3.204364 3.796276 2.344440 3.030069 14 C 2.166852 2.474599 2.443601 2.938884 3.625629 15 H 2.313255 2.274576 2.964805 2.893586 3.784676 16 H 2.657985 2.777567 2.620345 3.740210 4.402341 6 7 8 9 10 6 H 0.000000 7 C 3.419081 0.000000 8 H 4.158601 1.074526 0.000000 9 C 3.879197 1.387482 2.124141 0.000000 10 H 4.806773 2.120855 2.414817 1.074439 0.000000 11 C 2.414055 1.366895 2.107084 2.403534 3.352144 12 H 2.680979 2.101241 2.394046 3.358513 4.203585 13 H 2.284536 2.138906 3.050717 2.745801 3.804218 14 C 3.570086 2.405555 3.355602 1.363038 2.101657 15 H 3.202780 2.751486 3.810837 2.143256 3.057146 16 H 4.400960 3.356137 4.202088 2.092974 2.381220 11 12 13 14 15 11 C 0.000000 12 H 1.075563 0.000000 13 H 1.071899 1.808891 0.000000 14 C 2.824353 3.892565 2.685304 0.000000 15 H 2.679338 3.722350 2.141428 1.070926 0.000000 16 H 3.891496 4.954236 3.729221 1.074250 1.810462 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 1.484701 -0.725996 -0.232491 2 1 0 2.022766 -1.195533 0.571118 3 1 0 1.384969 -1.298310 -1.131544 4 6 0 1.495229 0.676510 -0.245022 5 1 0 1.432225 1.215300 -1.169494 6 1 0 2.025901 1.170770 0.547895 7 6 0 -1.260446 0.718270 -0.279926 8 1 0 -1.821635 1.246946 -1.028374 9 6 0 -1.286578 -0.668961 -0.283398 10 1 0 -1.861160 -1.167508 -1.042163 11 6 0 -0.375223 1.414558 0.494648 12 1 0 -0.306389 2.478975 0.356396 13 1 0 -0.066035 1.066046 1.460003 14 6 0 -0.441216 -1.409016 0.488325 15 1 0 -0.076561 -1.075246 1.438328 16 1 0 -0.432884 -2.473632 0.345019 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4414521 3.7554529 2.4013956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.8191816894 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.54D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998809 0.003955 -0.001681 -0.048598 Ang= 5.59 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724225. 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) = -231.602066712 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009191363 -0.006815264 -0.003215486 2 1 0.003019935 0.003852517 -0.000998293 3 1 -0.000975131 -0.000195965 0.004508147 4 6 0.003670222 0.000851718 -0.009689326 5 1 0.001176620 -0.000225726 -0.000208534 6 1 -0.000243032 0.002037934 0.004203222 7 6 0.004499174 0.010808984 -0.015129330 8 1 0.000843896 0.000892490 0.001102673 9 6 -0.021274901 0.004047591 -0.004746238 10 1 -0.000131991 0.000124089 0.000085202 11 6 0.004211739 -0.005349690 0.017679377 12 1 0.001031252 -0.002723143 0.000231270 13 1 -0.001492683 0.000365175 -0.003624608 14 6 0.015338991 -0.004382928 0.015472448 15 1 -0.002973823 -0.000422027 -0.006749022 16 1 0.002491095 -0.002865757 0.001078497 ------------------------------------------------------------------- Cartesian Forces: Max 0.021274901 RMS 0.006655573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016802163 RMS 0.003034517 Search for a saddle point. Step number 9 out of a maximum of 99 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 --- -0.07524 -0.00049 0.00747 0.00960 0.01391 Eigenvalues --- 0.02113 0.02177 0.02312 0.02656 0.03684 Eigenvalues --- 0.03820 0.03963 0.04422 0.04500 0.05048 Eigenvalues --- 0.05397 0.05702 0.06088 0.06520 0.07406 Eigenvalues --- 0.07501 0.09487 0.10565 0.13554 0.14352 Eigenvalues --- 0.15651 0.16403 0.18514 0.26243 0.39807 Eigenvalues --- 0.39818 0.39991 0.40008 0.40076 0.40397 Eigenvalues --- 0.40488 0.40573 0.40680 0.40973 0.44024 Eigenvalues --- 0.49455 0.49632 Eigenvectors required to have negative eigenvalues: R7 R4 D42 D34 R3 1 0.61590 0.60803 -0.17427 0.17088 -0.16190 D39 D37 D1 D5 R9 1 -0.14155 0.13786 0.12305 -0.12284 0.08491 RFO step: Lambda0=1.121696455D-03 Lambda=-4.86109610D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09290533 RMS(Int)= 0.00627821 Iteration 2 RMS(Cart)= 0.00669013 RMS(Int)= 0.00171820 Iteration 3 RMS(Cart)= 0.00004320 RMS(Int)= 0.00171770 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00171770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03158 -0.00045 0.00000 -0.00235 -0.00235 2.02923 R2 2.02279 -0.00059 0.00000 0.00011 0.00011 2.02290 R3 2.65053 -0.00809 0.00000 -0.07501 -0.07631 2.57423 R4 4.09476 -0.00285 0.00000 0.12878 0.12758 4.22234 R5 2.02555 -0.00095 0.00000 -0.00192 -0.00192 2.02363 R6 2.03057 -0.00030 0.00000 0.00028 0.00028 2.03086 R7 4.04879 -0.00343 0.00000 0.05990 0.05988 4.10867 R8 2.03056 -0.00013 0.00000 -0.00083 -0.00083 2.02973 R9 2.62196 -0.00788 0.00000 -0.00362 -0.00203 2.61993 R10 2.58306 0.01378 0.00000 0.02539 0.02500 2.60806 R11 2.03040 0.00007 0.00000 -0.00037 -0.00037 2.03003 R12 2.57577 0.01680 0.00000 0.03358 0.03561 2.61138 R13 2.03252 -0.00030 0.00000 -0.00164 -0.00164 2.03088 R14 2.02560 -0.00051 0.00000 -0.00059 -0.00059 2.02500 R15 2.02376 -0.00056 0.00000 0.00083 0.00083 2.02459 R16 2.03004 0.00059 0.00000 0.00206 0.00206 2.03210 A1 2.02745 -0.00089 0.00000 -0.02904 -0.02911 1.99834 A2 2.02600 0.00168 0.00000 0.06466 0.06451 2.09051 A3 1.62935 -0.00132 0.00000 -0.04662 -0.04131 1.58803 A4 2.12683 -0.00175 0.00000 -0.02595 -0.02497 2.10186 A5 1.59886 0.00139 0.00000 0.03694 0.03885 1.63770 A6 1.90163 0.00171 0.00000 -0.01759 -0.02473 1.87691 A7 2.10586 -0.00001 0.00000 -0.01445 -0.01486 2.09099 A8 2.04548 -0.00040 0.00000 0.03298 0.03321 2.07869 A9 1.91221 0.00148 0.00000 0.02529 0.01747 1.92967 A10 2.02001 -0.00062 0.00000 -0.02270 -0.02196 1.99805 A11 1.64415 -0.00019 0.00000 -0.06950 -0.06544 1.57871 A12 1.58874 0.00068 0.00000 0.05206 0.05178 1.64052 A13 2.07184 0.00006 0.00000 -0.00137 -0.00051 2.07133 A14 2.07408 0.00099 0.00000 -0.00564 -0.00516 2.06892 A15 2.12107 -0.00150 0.00000 -0.00192 -0.00469 2.11638 A16 2.06663 -0.00002 0.00000 0.00298 0.00215 2.06878 A17 2.12910 -0.00129 0.00000 -0.00858 -0.00883 2.12028 A18 2.07096 0.00088 0.00000 -0.00289 -0.00302 2.06794 A19 1.76631 0.00154 0.00000 0.04756 0.04415 1.81046 A20 1.81384 -0.00031 0.00000 -0.00959 -0.00918 1.80466 A21 1.51787 0.00084 0.00000 -0.00715 -0.00534 1.51253 A22 2.06317 0.00067 0.00000 0.01483 0.01619 2.07937 A23 2.13119 -0.00126 0.00000 -0.02139 -0.02266 2.10853 A24 2.00322 -0.00042 0.00000 -0.00979 -0.01025 1.99297 A25 1.76375 0.00060 0.00000 -0.01704 -0.01922 1.74453 A26 1.46481 0.00295 0.00000 0.05518 0.05494 1.51975 A27 1.83497 -0.00068 0.00000 0.00282 0.00500 1.83997 A28 2.14625 -0.00159 0.00000 -0.02192 -0.02184 2.12441 A29 2.05710 0.00112 0.00000 0.01640 0.01643 2.07352 A30 2.00928 -0.00080 0.00000 -0.01181 -0.01252 1.99676 D1 2.61893 -0.00130 0.00000 -0.08396 -0.08190 2.53703 D2 -0.01145 0.00106 0.00000 -0.06907 -0.06819 -0.07964 D3 -1.78769 -0.00047 0.00000 -0.16316 -0.16111 -1.94880 D4 -0.03238 0.00103 0.00000 -0.09883 -0.09891 -0.13129 D5 -2.66277 0.00339 0.00000 -0.08394 -0.08520 -2.74797 D6 1.84418 0.00186 0.00000 -0.17803 -0.17812 1.66606 D7 -1.85418 -0.00110 0.00000 -0.12012 -0.11813 -1.97231 D8 1.79863 0.00126 0.00000 -0.10522 -0.10443 1.69420 D9 0.02239 -0.00027 0.00000 -0.19931 -0.19734 -0.17495 D10 2.93806 0.00163 0.00000 0.21282 0.21353 -3.13159 D11 0.80057 0.00277 0.00000 0.22608 0.22689 1.02746 D12 -1.19656 0.00287 0.00000 0.22457 0.22517 -0.97139 D13 -1.31480 0.00077 0.00000 0.18379 0.18391 -1.13089 D14 2.83089 0.00191 0.00000 0.19705 0.19727 3.02816 D15 0.83377 0.00200 0.00000 0.19555 0.19554 1.02931 D16 0.86001 -0.00008 0.00000 0.16682 0.16647 1.02648 D17 -1.27748 0.00106 0.00000 0.18009 0.17983 -1.09765 D18 3.00858 0.00116 0.00000 0.17858 0.17810 -3.09650 D19 -0.90051 -0.00034 0.00000 0.17514 0.17738 -0.72313 D20 -3.04841 -0.00161 0.00000 0.14238 0.14372 -2.90469 D21 1.23138 -0.00137 0.00000 0.15480 0.15602 1.38740 D22 1.27520 0.00005 0.00000 0.13399 0.13563 1.41083 D23 -0.87270 -0.00122 0.00000 0.10122 0.10196 -0.77074 D24 -2.87609 -0.00098 0.00000 0.11365 0.11426 -2.76183 D25 -2.98513 -0.00052 0.00000 0.11203 0.11256 -2.87257 D26 1.15015 -0.00179 0.00000 0.07926 0.07889 1.22905 D27 -0.85324 -0.00155 0.00000 0.09169 0.09119 -0.76204 D28 0.00998 0.00010 0.00000 -0.02972 -0.02886 -0.01888 D29 2.95472 -0.00233 0.00000 -0.08007 -0.07965 2.87507 D30 -2.93692 0.00265 0.00000 0.02399 0.02558 -2.91134 D31 0.00783 0.00022 0.00000 -0.02636 -0.02521 -0.01739 D32 -1.91660 0.00049 0.00000 0.02932 0.02913 -1.88746 D33 0.04902 0.00144 0.00000 0.05571 0.05605 0.10507 D34 2.73515 -0.00121 0.00000 0.01252 0.01378 2.74892 D35 1.03006 -0.00216 0.00000 -0.02399 -0.02473 1.00533 D36 2.99567 -0.00122 0.00000 0.00240 0.00219 2.99787 D37 -0.60138 -0.00386 0.00000 -0.04079 -0.04009 -0.64147 D38 -1.02424 0.00217 0.00000 -0.00107 0.00114 -1.02310 D39 0.54482 0.00582 0.00000 0.05027 0.05048 0.59529 D40 -3.01117 0.00210 0.00000 -0.00051 0.00072 -3.01046 D41 1.92003 -0.00036 0.00000 -0.05091 -0.04906 1.87097 D42 -2.79410 0.00328 0.00000 0.00043 0.00027 -2.79383 D43 -0.06690 -0.00043 0.00000 -0.05035 -0.04949 -0.11639 Item Value Threshold Converged? Maximum Force 0.016802 0.000450 NO RMS Force 0.003035 0.000300 NO Maximum Displacement 0.390117 0.001800 NO RMS Displacement 0.094135 0.001200 NO Predicted change in Energy=-2.409266D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.189861 0.956048 1.923328 2 1 0 3.090424 0.371170 1.924848 3 1 0 2.348061 2.014479 1.898795 4 6 0 1.048030 0.441381 2.459041 5 1 0 0.359863 1.086709 2.965710 6 1 0 1.047041 -0.574323 2.810168 7 6 0 -0.321067 1.169464 0.081645 8 1 0 -1.116561 1.891111 0.090409 9 6 0 0.882029 1.512661 -0.515769 10 1 0 0.972709 2.483743 -0.966075 11 6 0 -0.423402 0.065242 0.903208 12 1 0 -1.332421 -0.095043 1.453629 13 1 0 0.124106 -0.830713 0.689215 14 6 0 2.031504 0.777147 -0.298228 15 1 0 2.002516 -0.284302 -0.155704 16 1 0 2.964725 1.148576 -0.682281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073823 0.000000 3 H 1.070470 1.803398 0.000000 4 C 1.362222 2.112265 2.116269 0.000000 5 H 2.110101 3.008546 2.439671 1.070856 0.000000 6 H 2.105839 2.419330 3.037293 1.074684 1.804282 7 C 3.121234 3.958906 3.337713 2.838405 2.964514 8 H 3.894401 4.834677 3.910126 3.521020 3.330802 9 C 2.823019 3.483765 2.869005 3.166179 3.546094 10 H 3.487688 4.159942 3.212364 3.988526 4.217371 11 C 2.943353 3.672099 3.531534 2.174215 2.431217 12 H 3.705656 4.472243 4.265467 2.639157 2.558662 13 H 2.997148 3.430795 3.808435 2.367307 2.985719 14 C 2.234367 2.495635 2.541281 2.946607 3.680150 15 H 2.428156 2.437598 3.102380 2.876552 3.784337 16 H 2.725193 2.723469 2.791418 3.747232 4.482964 6 7 8 9 10 6 H 0.000000 7 C 3.515302 0.000000 8 H 4.261059 1.074087 0.000000 9 C 3.929960 1.386408 2.122507 0.000000 10 H 4.859764 2.121062 2.415040 1.074244 0.000000 11 C 2.491534 1.380125 2.115398 2.410947 3.360431 12 H 2.780602 2.122300 2.418631 3.371503 4.221225 13 H 2.327227 2.137295 3.050599 2.741867 3.800755 14 C 3.529556 2.415121 3.361885 1.381883 2.116492 15 H 3.129448 2.751147 3.810727 2.148073 3.062561 16 H 4.340862 3.373491 4.219632 2.120827 2.414817 11 12 13 14 15 11 C 0.000000 12 H 1.074696 0.000000 13 H 1.071584 1.801947 0.000000 14 C 2.824327 3.891750 2.682988 0.000000 15 H 2.669935 3.707773 2.130934 1.071367 0.000000 16 H 3.894456 4.957234 3.723936 1.075340 1.804513 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 1.470877 -0.763814 -0.306026 2 1 0 1.981440 -1.417808 0.375673 3 1 0 1.279513 -1.188884 -1.269665 4 6 0 1.576808 0.585981 -0.156084 5 1 0 1.588961 1.218201 -1.020308 6 1 0 2.111945 0.977508 0.689659 7 6 0 -1.252108 0.761786 -0.307317 8 1 0 -1.739985 1.289962 -1.105232 9 6 0 -1.348258 -0.620727 -0.268061 10 1 0 -1.922942 -1.116900 -1.028028 11 6 0 -0.326111 1.437394 0.461336 12 1 0 -0.188477 2.492159 0.308035 13 1 0 -0.084065 1.102119 1.449919 14 6 0 -0.509435 -1.380255 0.525092 15 1 0 -0.159306 -1.027348 1.474141 16 1 0 -0.537725 -2.451199 0.432164 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4640814 3.6098348 2.3572739 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5250860148 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999735 -0.002135 0.002863 0.022762 Ang= -2.64 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724209. 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) = -231.601753680 A.U. after 14 cycles NFock= 14 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016529484 0.003887855 -0.013253925 2 1 -0.000131126 -0.000844352 -0.002590776 3 1 -0.000520725 0.000658654 0.000278060 4 6 -0.017248840 -0.004474581 0.008516365 5 1 -0.001122350 0.000458993 -0.000693562 6 1 -0.000387668 0.000043261 0.000127819 7 6 -0.001464292 -0.004632050 0.005476947 8 1 -0.000163840 0.000212013 -0.000852489 9 6 0.007828241 -0.004090705 0.002403049 10 1 -0.000079351 -0.000165733 -0.000634692 11 6 0.000225896 0.001776069 -0.002008990 12 1 0.000324492 -0.000244342 0.000466183 13 1 0.000654991 0.000706810 -0.000714246 14 6 -0.003414146 0.006388402 0.001110853 15 1 -0.001413821 0.000722129 0.000856019 16 1 0.000383055 -0.000402423 0.001513385 ------------------------------------------------------------------- Cartesian Forces: Max 0.017248840 RMS 0.004725070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018538501 RMS 0.002459326 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07346 -0.00179 0.00699 0.00963 0.01438 Eigenvalues --- 0.02109 0.02180 0.02305 0.02708 0.03675 Eigenvalues --- 0.03830 0.03976 0.04417 0.04509 0.05091 Eigenvalues --- 0.05415 0.05871 0.06121 0.06574 0.07397 Eigenvalues --- 0.07585 0.09512 0.10580 0.13474 0.14347 Eigenvalues --- 0.15485 0.16394 0.18543 0.26803 0.39807 Eigenvalues --- 0.39816 0.39993 0.40009 0.40077 0.40399 Eigenvalues --- 0.40497 0.40574 0.40680 0.40978 0.44230 Eigenvalues --- 0.49563 0.49769 Eigenvectors required to have negative eigenvalues: R7 R4 D42 D34 R3 1 -0.61922 -0.59635 0.17395 -0.17346 0.15051 D39 D37 D1 D5 A26 1 0.14390 -0.14327 -0.13581 0.11375 0.09372 RFO step: Lambda0=5.061053708D-04 Lambda=-3.02526784D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08828822 RMS(Int)= 0.00446459 Iteration 2 RMS(Cart)= 0.00583631 RMS(Int)= 0.00151109 Iteration 3 RMS(Cart)= 0.00001037 RMS(Int)= 0.00151106 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00151106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02923 0.00035 0.00000 0.00116 0.00116 2.03039 R2 2.02290 0.00057 0.00000 0.00069 0.00069 2.02359 R3 2.57423 0.01854 0.00000 0.02526 0.02384 2.59807 R4 4.22234 -0.00688 0.00000 -0.08494 -0.08474 4.13760 R5 2.02363 0.00067 0.00000 0.00000 0.00000 2.02362 R6 2.03086 0.00000 0.00000 -0.00012 -0.00012 2.03074 R7 4.10867 -0.00237 0.00000 0.10071 0.09959 4.20826 R8 2.02973 0.00026 0.00000 -0.00003 -0.00003 2.02970 R9 2.61993 0.00389 0.00000 -0.00545 -0.00401 2.61592 R10 2.60806 -0.00407 0.00000 -0.00687 -0.00600 2.60206 R11 2.03003 0.00011 0.00000 -0.00031 -0.00031 2.02972 R12 2.61138 -0.00727 0.00000 -0.00768 -0.00709 2.60429 R13 2.03088 0.00000 0.00000 -0.00042 -0.00042 2.03047 R14 2.02500 -0.00011 0.00000 0.00039 0.00039 2.02539 R15 2.02459 -0.00056 0.00000 0.00135 0.00135 2.02594 R16 2.03210 -0.00035 0.00000 -0.00087 -0.00087 2.03123 A1 1.99834 0.00029 0.00000 0.00524 0.00512 2.00346 A2 2.09051 0.00099 0.00000 -0.00544 -0.00470 2.08581 A3 1.58803 -0.00099 0.00000 0.02255 0.02430 1.61233 A4 2.10186 -0.00086 0.00000 -0.00662 -0.00677 2.09509 A5 1.63770 -0.00041 0.00000 -0.04674 -0.04360 1.59410 A6 1.87691 0.00049 0.00000 0.03841 0.03243 1.90934 A7 2.09099 0.00044 0.00000 -0.00499 -0.00469 2.08630 A8 2.07869 0.00051 0.00000 0.00427 0.00498 2.08368 A9 1.92967 -0.00290 0.00000 -0.03997 -0.04736 1.88231 A10 1.99805 -0.00029 0.00000 0.01218 0.01171 2.00977 A11 1.57871 0.00141 0.00000 0.03246 0.03499 1.61371 A12 1.64052 0.00031 0.00000 -0.01071 -0.00757 1.63295 A13 2.07133 -0.00132 0.00000 0.00608 0.00709 2.07843 A14 2.06892 -0.00025 0.00000 0.00751 0.00874 2.07767 A15 2.11638 0.00178 0.00000 -0.01139 -0.01377 2.10261 A16 2.06878 -0.00057 0.00000 0.00779 0.00912 2.07790 A17 2.12028 0.00156 0.00000 -0.01185 -0.01453 2.10574 A18 2.06794 -0.00077 0.00000 0.00723 0.00842 2.07636 A19 1.81046 -0.00070 0.00000 -0.04555 -0.04912 1.76134 A20 1.80466 -0.00038 0.00000 0.00696 0.00871 1.81337 A21 1.51253 0.00058 0.00000 0.01241 0.01310 1.52563 A22 2.07937 0.00076 0.00000 0.00781 0.00884 2.08820 A23 2.10853 -0.00075 0.00000 -0.00156 -0.00225 2.10628 A24 1.99297 0.00020 0.00000 0.00763 0.00727 2.00024 A25 1.74453 0.00008 0.00000 0.02791 0.02637 1.77090 A26 1.51975 0.00005 0.00000 0.00023 0.00099 1.52074 A27 1.83997 -0.00148 0.00000 -0.03016 -0.02979 1.81018 A28 2.12441 -0.00145 0.00000 -0.00931 -0.01052 2.11389 A29 2.07352 0.00162 0.00000 0.00799 0.00960 2.08312 A30 1.99676 0.00030 0.00000 0.00061 0.00038 1.99714 D1 2.53703 0.00166 0.00000 0.11925 0.12080 2.65784 D2 -0.07964 0.00037 0.00000 0.09157 0.09144 0.01179 D3 -1.94880 0.00172 0.00000 0.13072 0.13068 -1.81812 D4 -0.13129 0.00060 0.00000 0.13427 0.13435 0.00306 D5 -2.74797 -0.00069 0.00000 0.10659 0.10498 -2.64298 D6 1.66606 0.00065 0.00000 0.14573 0.14423 1.81029 D7 -1.97231 0.00120 0.00000 0.16961 0.17029 -1.80202 D8 1.69420 -0.00009 0.00000 0.14193 0.14092 1.83512 D9 -0.17495 0.00125 0.00000 0.18107 0.18017 0.00521 D10 -3.13159 -0.00094 0.00000 -0.10798 -0.10861 3.04298 D11 1.02746 0.00052 0.00000 -0.09990 -0.09956 0.92790 D12 -0.97139 0.00030 0.00000 -0.09850 -0.09835 -1.06974 D13 -1.13089 -0.00075 0.00000 -0.10320 -0.10426 -1.23515 D14 3.02816 0.00071 0.00000 -0.09513 -0.09521 2.93295 D15 1.02931 0.00049 0.00000 -0.09372 -0.09399 0.93532 D16 1.02648 -0.00173 0.00000 -0.11907 -0.12149 0.90499 D17 -1.09765 -0.00026 0.00000 -0.11100 -0.11244 -1.21009 D18 -3.09650 -0.00048 0.00000 -0.10959 -0.11122 3.07546 D19 -0.72313 0.00004 0.00000 -0.19392 -0.19216 -0.91529 D20 -2.90469 -0.00032 0.00000 -0.18494 -0.18385 -3.08854 D21 1.38740 -0.00064 0.00000 -0.19600 -0.19499 1.19241 D22 1.41083 0.00044 0.00000 -0.19468 -0.19412 1.21671 D23 -0.77074 0.00008 0.00000 -0.18569 -0.18581 -0.95654 D24 -2.76183 -0.00024 0.00000 -0.19675 -0.19695 -2.95878 D25 -2.87257 0.00027 0.00000 -0.18028 -0.17984 -3.05241 D26 1.22905 -0.00008 0.00000 -0.17130 -0.17153 1.05752 D27 -0.76204 -0.00041 0.00000 -0.18236 -0.18267 -0.94471 D28 -0.01888 -0.00004 0.00000 0.00949 0.00912 -0.00975 D29 2.87507 0.00084 0.00000 0.02533 0.02477 2.89984 D30 -2.91134 -0.00097 0.00000 -0.00181 -0.00186 -2.91320 D31 -0.01739 -0.00010 0.00000 0.01403 0.01378 -0.00360 D32 -1.88746 0.00003 0.00000 0.03620 0.03543 -1.85203 D33 0.10507 -0.00057 0.00000 0.01617 0.01568 0.12075 D34 2.74892 -0.00002 0.00000 0.04985 0.05042 2.79935 D35 1.00533 0.00082 0.00000 0.04729 0.04619 1.05152 D36 2.99787 0.00022 0.00000 0.02725 0.02644 3.02430 D37 -0.64147 0.00077 0.00000 0.06094 0.06118 -0.58029 D38 -1.02310 -0.00109 0.00000 -0.03187 -0.03162 -1.05471 D39 0.59529 -0.00128 0.00000 -0.01600 -0.01637 0.57892 D40 -3.01046 -0.00003 0.00000 -0.01745 -0.01746 -3.02792 D41 1.87097 -0.00019 0.00000 -0.01595 -0.01588 1.85509 D42 -2.79383 -0.00038 0.00000 -0.00009 -0.00064 -2.79447 D43 -0.11639 0.00087 0.00000 -0.00154 -0.00173 -0.11812 Item Value Threshold Converged? Maximum Force 0.018539 0.000450 NO RMS Force 0.002459 0.000300 NO Maximum Displacement 0.326399 0.001800 NO RMS Displacement 0.089154 0.001200 NO Predicted change in Energy=-2.139535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.215761 0.899498 1.897767 2 1 0 3.048970 0.221155 1.892546 3 1 0 2.480487 1.936168 1.853872 4 6 0 1.033464 0.515341 2.484944 5 1 0 0.380909 1.259432 2.893881 6 1 0 0.962053 -0.455143 2.940874 7 6 0 -0.336731 1.150405 0.089970 8 1 0 -1.156404 1.844102 0.113324 9 6 0 0.862450 1.544601 -0.478200 10 1 0 0.944014 2.532649 -0.891432 11 6 0 -0.403311 0.010860 0.860032 12 1 0 -1.311892 -0.224908 1.382902 13 1 0 0.217323 -0.834828 0.640135 14 6 0 2.009726 0.807201 -0.280088 15 1 0 1.972041 -0.259286 -0.177399 16 1 0 2.948557 1.186105 -0.641188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074437 0.000000 3 H 1.070837 1.807191 0.000000 4 C 1.374838 2.121261 2.123883 0.000000 5 H 2.118602 3.033025 2.438816 1.070854 0.000000 6 H 2.120119 2.431377 3.034071 1.074621 1.810995 7 C 3.137881 3.946613 3.415478 2.831367 2.896345 8 H 3.930395 4.846107 4.032984 3.490803 3.230583 9 C 2.809418 3.486088 2.865297 3.141471 3.418207 10 H 3.473349 4.186212 3.202066 3.934138 4.033208 11 C 2.953998 3.609508 3.607052 2.226917 2.512066 12 H 3.738142 4.413142 4.390240 2.695025 2.711439 13 H 2.929723 3.271369 3.778027 2.427419 3.080919 14 C 2.189526 2.478673 2.459668 2.946807 3.596059 15 H 2.389245 2.382282 3.033908 2.927293 3.777693 16 H 2.658087 2.713119 2.647075 3.726956 4.369772 6 7 8 9 10 6 H 0.000000 7 C 3.520267 0.000000 8 H 4.215379 1.074069 0.000000 9 C 3.962191 1.384284 2.124941 0.000000 10 H 4.859402 2.124631 2.428042 1.074082 0.000000 11 C 2.532050 1.376950 2.117900 2.396952 3.352959 12 H 2.766064 2.124641 2.432449 3.364911 4.226799 13 H 2.447894 2.133262 3.056358 2.707128 3.770103 14 C 3.614655 2.400123 3.354745 1.378132 2.118172 15 H 3.283605 2.718298 3.780996 2.139084 3.059670 16 H 4.412602 3.365855 4.225275 2.122952 2.427755 11 12 13 14 15 11 C 0.000000 12 H 1.074476 0.000000 13 H 1.071788 1.806158 0.000000 14 C 2.785100 3.855377 2.599188 0.000000 15 H 2.606058 3.635923 2.019566 1.072082 0.000000 16 H 3.856149 4.923345 3.631198 1.074879 1.804948 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 1.533486 -0.659492 -0.226032 2 1 0 2.075164 -1.176999 0.544153 3 1 0 1.422733 -1.204829 -1.140928 4 6 0 1.521296 0.715236 -0.238422 5 1 0 1.397699 1.233717 -1.167201 6 1 0 2.063349 1.254196 0.516900 7 6 0 -1.308877 0.667525 -0.305408 8 1 0 -1.831541 1.176852 -1.093464 9 6 0 -1.274228 -0.716325 -0.305648 10 1 0 -1.778587 -1.250608 -1.089113 11 6 0 -0.465211 1.386972 0.511058 12 1 0 -0.425687 2.457147 0.423516 13 1 0 -0.177368 1.006814 1.470930 14 6 0 -0.393423 -1.397199 0.506658 15 1 0 -0.114697 -1.011776 1.467450 16 1 0 -0.309316 -2.464814 0.414529 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4864933 3.6082466 2.3773032 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.8133212682 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999123 0.003152 0.001961 -0.041699 Ang= 4.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602573276 A.U. after 13 cycles NFock= 13 Conv=0.99D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005685750 0.001647351 -0.005506044 2 1 -0.000153160 -0.000036001 -0.000516580 3 1 -0.000029629 0.000042778 0.000842119 4 6 -0.006030018 -0.002011221 -0.001051184 5 1 -0.000988392 -0.000547360 -0.000305956 6 1 -0.001538692 -0.000332079 -0.001819800 7 6 -0.002868163 -0.005035792 0.005291838 8 1 -0.000310372 -0.000290848 -0.000812831 9 6 0.007306890 -0.002026094 -0.001398653 10 1 -0.000071994 -0.000150638 -0.000464260 11 6 -0.001384254 0.003059695 0.003157313 12 1 0.000410860 0.000051394 0.000654860 13 1 -0.000471593 0.000770151 0.001208352 14 6 0.000505531 0.003648860 0.000663061 15 1 -0.000263168 0.001377797 -0.000715119 16 1 0.000200405 -0.000167994 0.000772885 ------------------------------------------------------------------- Cartesian Forces: Max 0.007306890 RMS 0.002408470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008037808 RMS 0.001664075 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06917 -0.00031 0.00778 0.00963 0.01479 Eigenvalues --- 0.02104 0.02176 0.02292 0.02648 0.03780 Eigenvalues --- 0.03850 0.04018 0.04452 0.04526 0.05190 Eigenvalues --- 0.05479 0.05869 0.06108 0.06602 0.07259 Eigenvalues --- 0.07567 0.09572 0.10587 0.13501 0.14600 Eigenvalues --- 0.15519 0.16434 0.18504 0.26978 0.39807 Eigenvalues --- 0.39834 0.39991 0.40008 0.40080 0.40399 Eigenvalues --- 0.40496 0.40573 0.40680 0.40978 0.45236 Eigenvalues --- 0.49587 0.49744 Eigenvectors required to have negative eigenvalues: R4 R7 D42 D34 D39 1 0.61284 0.58762 -0.18102 0.17050 -0.14802 D37 R3 D1 D5 A26 1 0.13917 -0.13893 0.12992 -0.12955 -0.10626 RFO step: Lambda0=2.195909419D-04 Lambda=-1.53418782D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08940730 RMS(Int)= 0.00386029 Iteration 2 RMS(Cart)= 0.00465897 RMS(Int)= 0.00137768 Iteration 3 RMS(Cart)= 0.00000673 RMS(Int)= 0.00137767 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00137767 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03039 -0.00009 0.00000 0.00018 0.00018 2.03057 R2 2.02359 0.00000 0.00000 -0.00165 -0.00165 2.02194 R3 2.59807 0.00720 0.00000 -0.03515 -0.03513 2.56294 R4 4.13760 -0.00262 0.00000 0.11124 0.11093 4.24853 R5 2.02362 0.00011 0.00000 0.00033 0.00033 2.02395 R6 2.03074 -0.00037 0.00000 -0.00097 -0.00097 2.02977 R7 4.20826 -0.00583 0.00000 -0.12045 -0.12005 4.08821 R8 2.02970 0.00003 0.00000 -0.00003 -0.00003 2.02966 R9 2.61592 0.00804 0.00000 0.01473 0.01466 2.63058 R10 2.60206 -0.00279 0.00000 -0.00250 -0.00275 2.59931 R11 2.02972 0.00003 0.00000 0.00084 0.00084 2.03057 R12 2.60429 -0.00302 0.00000 -0.00547 -0.00529 2.59901 R13 2.03047 -0.00004 0.00000 0.00050 0.00050 2.03097 R14 2.02539 -0.00113 0.00000 -0.00125 -0.00125 2.02414 R15 2.02594 -0.00143 0.00000 -0.00279 -0.00279 2.02315 R16 2.03123 -0.00014 0.00000 -0.00033 -0.00033 2.03090 A1 2.00346 0.00005 0.00000 -0.00078 -0.00094 2.00253 A2 2.08581 0.00099 0.00000 -0.00529 -0.00583 2.07998 A3 1.61233 -0.00036 0.00000 0.01776 0.02074 1.63308 A4 2.09509 -0.00107 0.00000 0.01131 0.01250 2.10759 A5 1.59410 0.00082 0.00000 -0.03006 -0.02867 1.56543 A6 1.90934 -0.00038 0.00000 0.00054 -0.00461 1.90473 A7 2.08630 -0.00065 0.00000 0.00390 0.00385 2.09016 A8 2.08368 0.00127 0.00000 0.01752 0.01842 2.10210 A9 1.88231 0.00262 0.00000 0.04096 0.03588 1.91818 A10 2.00977 -0.00020 0.00000 -0.01415 -0.01469 1.99508 A11 1.61371 -0.00115 0.00000 0.00955 0.01191 1.62561 A12 1.63295 -0.00261 0.00000 -0.07138 -0.07004 1.56292 A13 2.07843 -0.00120 0.00000 -0.01392 -0.01404 2.06438 A14 2.07767 -0.00080 0.00000 -0.00853 -0.00803 2.06963 A15 2.10261 0.00202 0.00000 0.02143 0.02084 2.12345 A16 2.07790 -0.00099 0.00000 -0.02085 -0.02104 2.05686 A17 2.10574 0.00170 0.00000 0.03103 0.03094 2.13668 A18 2.07636 -0.00075 0.00000 -0.01317 -0.01328 2.06308 A19 1.76134 -0.00166 0.00000 0.00980 0.00949 1.77083 A20 1.81337 0.00083 0.00000 -0.00233 -0.00082 1.81255 A21 1.52563 -0.00063 0.00000 -0.00947 -0.01083 1.51481 A22 2.08820 0.00138 0.00000 0.00331 0.00321 2.09142 A23 2.10628 -0.00053 0.00000 -0.00375 -0.00366 2.10262 A24 2.00024 -0.00026 0.00000 0.00064 0.00069 2.00093 A25 1.77090 -0.00133 0.00000 0.01844 0.01350 1.78440 A26 1.52074 0.00029 0.00000 -0.05286 -0.05202 1.46872 A27 1.81018 0.00049 0.00000 0.01926 0.02226 1.83244 A28 2.11389 -0.00117 0.00000 0.00703 0.00807 2.12196 A29 2.08312 0.00145 0.00000 -0.00692 -0.00732 2.07581 A30 1.99714 -0.00010 0.00000 0.00598 0.00594 2.00309 D1 2.65784 0.00040 0.00000 0.09696 0.09817 2.75601 D2 0.01179 -0.00050 0.00000 0.08464 0.08478 0.09657 D3 -1.81812 0.00039 0.00000 0.13769 0.13941 -1.67870 D4 0.00306 0.00044 0.00000 0.08514 0.08504 0.08809 D5 -2.64298 -0.00045 0.00000 0.07283 0.07164 -2.57134 D6 1.81029 0.00044 0.00000 0.12587 0.12628 1.93657 D7 -1.80202 0.00020 0.00000 0.11695 0.11813 -1.68389 D8 1.83512 -0.00070 0.00000 0.10464 0.10473 1.93986 D9 0.00521 0.00019 0.00000 0.15768 0.15937 0.16458 D10 3.04298 -0.00111 0.00000 -0.19479 -0.19363 2.84935 D11 0.92790 0.00012 0.00000 -0.19223 -0.19204 0.73586 D12 -1.06974 0.00013 0.00000 -0.18650 -0.18607 -1.25581 D13 -1.23515 -0.00103 0.00000 -0.19648 -0.19563 -1.43078 D14 2.93295 0.00020 0.00000 -0.19392 -0.19404 2.73892 D15 0.93532 0.00021 0.00000 -0.18819 -0.18807 0.74725 D16 0.90499 -0.00193 0.00000 -0.19703 -0.19521 0.70978 D17 -1.21009 -0.00070 0.00000 -0.19447 -0.19362 -1.40371 D18 3.07546 -0.00069 0.00000 -0.18874 -0.18765 2.88781 D19 -0.91529 0.00184 0.00000 -0.09479 -0.09527 -1.01056 D20 -3.08854 0.00070 0.00000 -0.10175 -0.10265 3.09200 D21 1.19241 0.00107 0.00000 -0.09988 -0.10062 1.09179 D22 1.21671 0.00134 0.00000 -0.07631 -0.07588 1.14083 D23 -0.95654 0.00019 0.00000 -0.08328 -0.08326 -1.03980 D24 -2.95878 0.00057 0.00000 -0.08140 -0.08123 -3.04001 D25 -3.05241 0.00083 0.00000 -0.09518 -0.09464 3.13613 D26 1.05752 -0.00031 0.00000 -0.10214 -0.10202 0.95550 D27 -0.94471 0.00006 0.00000 -0.10027 -0.10000 -1.04471 D28 -0.00975 0.00026 0.00000 0.03388 0.03356 0.02380 D29 2.89984 -0.00002 0.00000 0.01730 0.01531 2.91515 D30 -2.91320 0.00030 0.00000 0.04003 0.04061 -2.87259 D31 -0.00360 0.00003 0.00000 0.02345 0.02236 0.01876 D32 -1.85203 -0.00132 0.00000 -0.01237 -0.01429 -1.86632 D33 0.12075 -0.00084 0.00000 -0.00690 -0.00713 0.11362 D34 2.79935 0.00056 0.00000 -0.00623 -0.00634 2.79301 D35 1.05152 -0.00141 0.00000 -0.01925 -0.02216 1.02936 D36 3.02430 -0.00093 0.00000 -0.01378 -0.01500 3.00930 D37 -0.58029 0.00046 0.00000 -0.01311 -0.01421 -0.59450 D38 -1.05471 0.00121 0.00000 0.08761 0.09011 -0.96460 D39 0.57892 0.00045 0.00000 0.03765 0.03822 0.61715 D40 -3.02792 0.00086 0.00000 0.05412 0.05648 -2.97144 D41 1.85509 0.00090 0.00000 0.07003 0.07081 1.92590 D42 -2.79447 0.00015 0.00000 0.02007 0.01893 -2.77554 D43 -0.11812 0.00056 0.00000 0.03654 0.03719 -0.08094 Item Value Threshold Converged? Maximum Force 0.008038 0.000450 NO RMS Force 0.001664 0.000300 NO Maximum Displacement 0.322088 0.001800 NO RMS Displacement 0.089128 0.001200 NO Predicted change in Energy=-9.181636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.225128 0.822637 1.920311 2 1 0 2.972488 0.050713 1.906108 3 1 0 2.611554 1.820272 1.905397 4 6 0 1.010803 0.557263 2.462899 5 1 0 0.395368 1.362894 2.808300 6 1 0 0.826687 -0.381018 2.952223 7 6 0 -0.342930 1.107849 0.092446 8 1 0 -1.183224 1.776795 0.090667 9 6 0 0.843380 1.537525 -0.495621 10 1 0 0.869572 2.530460 -0.905507 11 6 0 -0.385289 0.000262 0.906968 12 1 0 -1.286830 -0.235344 1.442490 13 1 0 0.253605 -0.838265 0.717232 14 6 0 2.035877 0.875398 -0.319314 15 1 0 2.078266 -0.191311 -0.238517 16 1 0 2.942964 1.337219 -0.664142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074531 0.000000 3 H 1.069964 1.805994 0.000000 4 C 1.356248 2.101146 2.113860 0.000000 5 H 2.104382 3.029408 2.436372 1.071029 0.000000 6 H 2.114064 2.425945 3.021138 1.074108 1.802216 7 C 3.165021 3.924143 3.538830 2.784742 2.825950 8 H 3.984328 4.852332 4.206599 3.453766 3.169983 9 C 2.873502 3.537232 2.995208 3.121183 3.338728 10 H 3.569234 4.298439 3.382314 3.906355 3.921790 11 C 2.918465 3.503639 3.645595 2.163388 2.466020 12 H 3.698849 4.294014 4.431392 2.636016 2.692507 13 H 2.844801 3.097746 3.746929 2.359703 3.039369 14 C 2.248226 2.551441 2.484659 2.982063 3.565234 15 H 2.389602 2.336156 2.987847 2.999582 3.811928 16 H 2.731205 2.874397 2.635470 3.757654 4.306826 6 7 8 9 10 6 H 0.000000 7 C 3.429731 0.000000 8 H 4.109064 1.074051 0.000000 9 C 3.945721 1.392040 2.123230 0.000000 10 H 4.833283 2.118937 2.402986 1.074529 0.000000 11 C 2.407764 1.375496 2.111663 2.416621 3.355837 12 H 2.601436 2.125495 2.426286 3.381883 4.220525 13 H 2.352166 2.129218 3.048869 2.731890 3.789591 14 C 3.707247 2.425347 3.367969 1.375335 2.107871 15 H 3.432676 2.767588 3.823496 2.140074 3.051861 16 H 4.528694 3.379665 4.217628 2.115839 2.404378 11 12 13 14 15 11 C 0.000000 12 H 1.074742 0.000000 13 H 1.071126 1.806226 0.000000 14 C 2.851610 3.921490 2.680963 0.000000 15 H 2.723590 3.761861 2.159026 1.070604 0.000000 16 H 3.915751 4.980161 3.724725 1.074705 1.807004 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 1.519495 -0.749381 -0.177228 2 1 0 2.002565 -1.211996 0.663752 3 1 0 1.449030 -1.366634 -1.048352 4 6 0 1.529821 0.602605 -0.284168 5 1 0 1.385497 1.061263 -1.241198 6 1 0 2.088773 1.199350 0.412379 7 6 0 -1.248979 0.782440 -0.257438 8 1 0 -1.762954 1.349473 -1.011021 9 6 0 -1.348019 -0.605584 -0.294301 10 1 0 -1.917893 -1.047176 -1.091077 11 6 0 -0.306703 1.418806 0.516606 12 1 0 -0.174408 2.481972 0.431486 13 1 0 -0.008840 1.005668 1.458893 14 6 0 -0.531227 -1.423201 0.451286 15 1 0 -0.202829 -1.144450 1.431411 16 1 0 -0.545270 -2.481576 0.265182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4451651 3.6287190 2.3455010 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5906661974 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999240 -0.004659 -0.003660 0.038524 Ang= -4.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724209. 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) = -231.601819890 A.U. after 13 cycles NFock= 13 Conv=0.82D-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 0.019432401 0.003361723 -0.007463521 2 1 0.000559393 0.000485554 -0.001195335 3 1 -0.000959732 0.001109514 -0.001394637 4 6 -0.019456720 -0.002441726 0.010632030 5 1 0.000261843 0.000362021 0.001213594 6 1 0.000670821 -0.000657684 -0.001031329 7 6 -0.000849082 -0.003585891 0.002639418 8 1 -0.000117212 0.000416916 -0.000232363 9 6 0.005700166 -0.000800099 0.002279075 10 1 -0.000286600 0.000031400 -0.000641838 11 6 0.000827394 0.001543460 -0.005348194 12 1 0.000371981 0.000333466 0.000250496 13 1 -0.000425219 -0.000316995 -0.000402591 14 6 -0.005005248 0.001360752 -0.000559341 15 1 -0.001306511 -0.000188856 0.000340881 16 1 0.000582325 -0.001013554 0.000913654 ------------------------------------------------------------------- Cartesian Forces: Max 0.019456720 RMS 0.004732852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019644243 RMS 0.002349674 Search for a saddle point. Step number 12 out of a maximum of 99 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 --- -0.06885 0.00022 0.00806 0.00965 0.01481 Eigenvalues --- 0.02112 0.02175 0.02291 0.02682 0.03788 Eigenvalues --- 0.03916 0.04078 0.04462 0.04507 0.05214 Eigenvalues --- 0.05511 0.05904 0.06112 0.06611 0.07261 Eigenvalues --- 0.07573 0.09616 0.10588 0.13420 0.14574 Eigenvalues --- 0.15498 0.16401 0.18551 0.27433 0.39807 Eigenvalues --- 0.39832 0.39993 0.40009 0.40079 0.40400 Eigenvalues --- 0.40499 0.40574 0.40680 0.40981 0.45218 Eigenvalues --- 0.49593 0.49905 Eigenvectors required to have negative eigenvalues: R4 R7 D42 D34 D39 1 0.60861 0.59285 -0.18422 0.16989 -0.15252 D37 D5 R3 D1 A26 1 0.13925 -0.13484 -0.13404 0.12665 -0.10190 RFO step: Lambda0=4.187869479D-05 Lambda=-2.45836058D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02425076 RMS(Int)= 0.00034207 Iteration 2 RMS(Cart)= 0.00038296 RMS(Int)= 0.00012159 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00012159 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 0.00006 0.00000 -0.00109 -0.00109 2.02948 R2 2.02194 0.00071 0.00000 0.00080 0.00080 2.02274 R3 2.56294 0.01964 0.00000 0.07268 0.07279 2.63573 R4 4.24853 -0.00214 0.00000 -0.02546 -0.02544 4.22309 R5 2.02395 0.00051 0.00000 -0.00004 -0.00004 2.02391 R6 2.02977 -0.00001 0.00000 -0.00059 -0.00059 2.02918 R7 4.08821 0.00182 0.00000 0.06645 0.06650 4.15471 R8 2.02966 0.00035 0.00000 0.00070 0.00070 2.03036 R9 2.63058 0.00108 0.00000 0.00318 0.00307 2.63364 R10 2.59931 -0.00348 0.00000 -0.00866 -0.00872 2.59059 R11 2.03057 0.00027 0.00000 0.00038 0.00038 2.03095 R12 2.59901 -0.00467 0.00000 -0.00910 -0.00917 2.58984 R13 2.03097 -0.00026 0.00000 -0.00109 -0.00109 2.02988 R14 2.02414 0.00007 0.00000 -0.00070 -0.00070 2.02344 R15 2.02315 0.00016 0.00000 0.00023 0.00023 2.02338 R16 2.03090 -0.00024 0.00000 -0.00082 -0.00082 2.03007 A1 2.00253 -0.00015 0.00000 0.01426 0.01429 2.01682 A2 2.07998 0.00067 0.00000 -0.00471 -0.00482 2.07516 A3 1.63308 -0.00016 0.00000 -0.00835 -0.00828 1.62479 A4 2.10759 0.00017 0.00000 -0.00802 -0.00794 2.09965 A5 1.56543 0.00031 0.00000 0.01146 0.01138 1.57681 A6 1.90473 -0.00166 0.00000 -0.00377 -0.00382 1.90091 A7 2.09016 0.00028 0.00000 -0.00309 -0.00293 2.08722 A8 2.10210 -0.00018 0.00000 -0.01830 -0.01826 2.08384 A9 1.91818 -0.00358 0.00000 -0.02621 -0.02638 1.89180 A10 1.99508 0.00015 0.00000 0.02009 0.01986 2.01494 A11 1.62561 0.00201 0.00000 0.01952 0.01958 1.64520 A12 1.56292 0.00133 0.00000 0.01546 0.01507 1.57799 A13 2.06438 -0.00038 0.00000 -0.00032 -0.00027 2.06411 A14 2.06963 0.00010 0.00000 0.00613 0.00626 2.07589 A15 2.12345 0.00046 0.00000 -0.00643 -0.00661 2.11684 A16 2.05686 -0.00021 0.00000 0.00365 0.00374 2.06060 A17 2.13668 0.00056 0.00000 -0.00986 -0.01006 2.12662 A18 2.06308 -0.00006 0.00000 0.00824 0.00829 2.07137 A19 1.77083 0.00068 0.00000 -0.00816 -0.00799 1.76284 A20 1.81255 -0.00155 0.00000 -0.00693 -0.00683 1.80571 A21 1.51481 0.00115 0.00000 -0.00113 -0.00129 1.51351 A22 2.09142 0.00022 0.00000 0.00603 0.00593 2.09734 A23 2.10262 -0.00031 0.00000 0.00459 0.00454 2.10716 A24 2.00093 -0.00006 0.00000 -0.00347 -0.00350 1.99743 A25 1.78440 0.00158 0.00000 0.00338 0.00293 1.78734 A26 1.46872 0.00032 0.00000 0.01197 0.01214 1.48087 A27 1.83244 -0.00221 0.00000 -0.02361 -0.02337 1.80907 A28 2.12196 -0.00051 0.00000 -0.00381 -0.00380 2.11817 A29 2.07581 0.00049 0.00000 0.01108 0.01108 2.08688 A30 2.00309 0.00006 0.00000 -0.00455 -0.00452 1.99857 D1 2.75601 0.00075 0.00000 -0.01192 -0.01195 2.74405 D2 0.09657 0.00013 0.00000 -0.01426 -0.01418 0.08239 D3 -1.67870 0.00096 0.00000 -0.00704 -0.00699 -1.68570 D4 0.08809 -0.00088 0.00000 -0.01935 -0.01938 0.06871 D5 -2.57134 -0.00150 0.00000 -0.02169 -0.02161 -2.59295 D6 1.93657 -0.00067 0.00000 -0.01447 -0.01443 1.92214 D7 -1.68389 -0.00022 0.00000 -0.02739 -0.02732 -1.71121 D8 1.93986 -0.00084 0.00000 -0.02973 -0.02954 1.91031 D9 0.16458 -0.00001 0.00000 -0.02251 -0.02236 0.14222 D10 2.84935 0.00032 0.00000 0.03058 0.03071 2.88006 D11 0.73586 0.00076 0.00000 0.03215 0.03215 0.76800 D12 -1.25581 0.00064 0.00000 0.03408 0.03413 -1.22167 D13 -1.43078 0.00019 0.00000 0.04544 0.04553 -1.38524 D14 2.73892 0.00063 0.00000 0.04701 0.04697 2.78589 D15 0.74725 0.00051 0.00000 0.04894 0.04896 0.79621 D16 0.70978 0.00014 0.00000 0.04065 0.04077 0.75055 D17 -1.40371 0.00058 0.00000 0.04222 0.04221 -1.36151 D18 2.88781 0.00046 0.00000 0.04414 0.04420 2.93200 D19 -1.01056 0.00001 0.00000 0.00050 0.00053 -1.01003 D20 3.09200 0.00011 0.00000 0.00031 0.00025 3.09225 D21 1.09179 -0.00004 0.00000 0.00451 0.00450 1.09629 D22 1.14083 0.00018 0.00000 -0.00171 -0.00178 1.13905 D23 -1.03980 0.00027 0.00000 -0.00190 -0.00206 -1.04186 D24 -3.04001 0.00013 0.00000 0.00231 0.00218 -3.03782 D25 3.13613 0.00043 0.00000 0.01960 0.01978 -3.12727 D26 0.95550 0.00053 0.00000 0.01941 0.01951 0.97501 D27 -1.04471 0.00039 0.00000 0.02362 0.02375 -1.02096 D28 0.02380 -0.00025 0.00000 -0.01427 -0.01434 0.00946 D29 2.91515 0.00108 0.00000 -0.00359 -0.00382 2.91133 D30 -2.87259 -0.00113 0.00000 -0.01230 -0.01236 -2.88495 D31 0.01876 0.00021 0.00000 -0.00162 -0.00183 0.01693 D32 -1.86632 0.00125 0.00000 0.02327 0.02308 -1.84324 D33 0.11362 -0.00008 0.00000 0.01167 0.01163 0.12525 D34 2.79301 -0.00045 0.00000 0.02843 0.02839 2.82139 D35 1.02936 0.00207 0.00000 0.02041 0.02018 1.04954 D36 3.00930 0.00073 0.00000 0.00881 0.00873 3.01803 D37 -0.59450 0.00037 0.00000 0.02557 0.02548 -0.56902 D38 -0.96460 -0.00227 0.00000 -0.03999 -0.03990 -1.00450 D39 0.61715 -0.00102 0.00000 -0.02445 -0.02446 0.59269 D40 -2.97144 -0.00088 0.00000 -0.01848 -0.01830 -2.98974 D41 1.92590 -0.00095 0.00000 -0.02991 -0.02995 1.89595 D42 -2.77554 0.00030 0.00000 -0.01437 -0.01451 -2.79005 D43 -0.08094 0.00044 0.00000 -0.00840 -0.00835 -0.08929 Item Value Threshold Converged? Maximum Force 0.019644 0.000450 NO RMS Force 0.002350 0.000300 NO Maximum Displacement 0.084203 0.001800 NO RMS Displacement 0.024261 0.001200 NO Predicted change in Energy=-1.257108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.240536 0.845268 1.911627 2 1 0 2.993030 0.079284 1.891500 3 1 0 2.605096 1.851400 1.888755 4 6 0 1.001943 0.558433 2.485203 5 1 0 0.388372 1.358539 2.846339 6 1 0 0.849226 -0.391503 2.962003 7 6 0 -0.345454 1.113453 0.089358 8 1 0 -1.178637 1.791760 0.098612 9 6 0 0.847906 1.541804 -0.489181 10 1 0 0.885177 2.536876 -0.893523 11 6 0 -0.391728 -0.004924 0.880819 12 1 0 -1.292865 -0.255560 1.408991 13 1 0 0.257250 -0.835575 0.692758 14 6 0 2.023086 0.859191 -0.312490 15 1 0 2.039932 -0.207756 -0.224195 16 1 0 2.944548 1.292661 -0.654637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073957 0.000000 3 H 1.070388 1.814083 0.000000 4 C 1.394767 2.132251 2.144204 0.000000 5 H 2.137205 3.054906 2.464496 1.071008 0.000000 6 H 2.137436 2.442030 3.043937 1.073797 1.813398 7 C 3.174891 3.932263 3.533856 2.804210 2.863479 8 H 3.984170 4.852816 4.186263 3.460034 3.192679 9 C 2.861548 3.522522 2.972902 3.136511 3.372010 10 H 3.545053 4.270732 3.342016 3.917098 3.952450 11 C 2.951983 3.533433 3.666446 2.198576 2.516119 12 H 3.734888 4.325949 4.456855 2.662135 2.738220 13 H 2.871289 3.123850 3.763327 2.389704 3.077214 14 C 2.234765 2.531129 2.483685 2.993371 3.591634 15 H 2.389735 2.338151 3.004013 3.000883 3.822186 16 H 2.698426 2.820895 2.626074 3.764492 4.335344 6 7 8 9 10 6 H 0.000000 7 C 3.456044 0.000000 8 H 4.132538 1.074421 0.000000 9 C 3.955799 1.393664 2.124818 0.000000 10 H 4.841671 2.122886 2.408082 1.074733 0.000000 11 C 2.453719 1.370882 2.111669 2.409556 3.352540 12 H 2.649317 2.124433 2.433446 3.378827 4.224114 13 H 2.386862 2.127452 3.052486 2.719887 3.779419 14 C 3.696550 2.415805 3.360018 1.370485 2.108806 15 H 3.406376 2.744808 3.802821 2.133566 3.051960 16 H 4.506314 3.377834 4.221035 2.117866 2.417880 11 12 13 14 15 11 C 0.000000 12 H 1.074166 0.000000 13 H 1.070757 1.803404 0.000000 14 C 2.828782 3.898936 2.645928 0.000000 15 H 2.678650 3.711754 2.100694 1.070727 0.000000 16 H 3.895137 4.960970 3.683264 1.074269 1.804124 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 1.542533 -0.718937 -0.178121 2 1 0 2.031278 -1.170283 0.664967 3 1 0 1.482167 -1.327094 -1.056888 4 6 0 1.525462 0.671831 -0.282269 5 1 0 1.387883 1.128697 -1.241125 6 1 0 2.063459 1.260827 0.436537 7 6 0 -1.278008 0.735555 -0.272635 8 1 0 -1.795160 1.277466 -1.042873 9 6 0 -1.315456 -0.657188 -0.306767 10 1 0 -1.853573 -1.129011 -1.108554 11 6 0 -0.384516 1.404409 0.523369 12 1 0 -0.292593 2.472290 0.452570 13 1 0 -0.074966 0.994347 1.462810 14 6 0 -0.479242 -1.422159 0.463813 15 1 0 -0.173871 -1.103887 1.439471 16 1 0 -0.439265 -2.484425 0.308743 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4261069 3.6005251 2.3419104 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.9947417266 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 0.001420 0.003238 -0.018210 Ang= 2.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724153. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602376388 A.U. after 12 cycles NFock= 12 Conv=0.73D-08 -V/T= 2.0021 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 -0.015272894 -0.003041357 0.005230293 2 1 0.000487285 0.000673528 -0.000136865 3 1 -0.000787895 0.000255977 -0.000432179 4 6 0.014728939 0.002314498 -0.008130774 5 1 -0.000091503 -0.000287382 0.000074101 6 1 -0.000426177 -0.000128058 -0.000752884 7 6 0.001075037 0.000599164 0.000428962 8 1 -0.000340712 -0.000442542 -0.000619755 9 6 0.000100978 0.000709001 0.001078319 10 1 -0.000062216 -0.000253503 -0.000466307 11 6 0.000716236 -0.000124469 0.001870167 12 1 -0.000203359 0.000629749 0.000253509 13 1 -0.000175282 -0.000179482 -0.000275386 14 6 0.000999522 -0.000383632 0.001866292 15 1 -0.001015951 -0.000075443 -0.000176356 16 1 0.000267992 -0.000266052 0.000188863 ------------------------------------------------------------------- Cartesian Forces: Max 0.015272894 RMS 0.003462955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015921353 RMS 0.001785433 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06901 -0.02762 0.00713 0.00955 0.01442 Eigenvalues --- 0.02085 0.02241 0.02299 0.02582 0.03737 Eigenvalues --- 0.03866 0.03949 0.04387 0.04521 0.05310 Eigenvalues --- 0.05485 0.05903 0.06528 0.06828 0.07267 Eigenvalues --- 0.07560 0.09880 0.10592 0.13449 0.14605 Eigenvalues --- 0.15503 0.16396 0.18526 0.34551 0.39807 Eigenvalues --- 0.39836 0.39992 0.40009 0.40093 0.40399 Eigenvalues --- 0.40517 0.40574 0.40680 0.41012 0.45995 Eigenvalues --- 0.49612 0.49931 Eigenvectors required to have negative eigenvalues: R7 R4 D42 D34 R3 1 0.59883 0.58925 -0.18620 0.17433 -0.16283 D39 D5 D37 D1 A21 1 -0.15636 -0.14535 0.14304 0.12360 -0.10077 RFO step: Lambda0=3.340955660D-08 Lambda=-2.82009153D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08724168 RMS(Int)= 0.00396132 Iteration 2 RMS(Cart)= 0.00454450 RMS(Int)= 0.00110693 Iteration 3 RMS(Cart)= 0.00001117 RMS(Int)= 0.00110688 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02948 -0.00014 0.00000 -0.00127 -0.00127 2.02821 R2 2.02274 -0.00002 0.00000 0.00107 0.00107 2.02381 R3 2.63573 -0.01592 0.00000 -0.13991 -0.13971 2.49602 R4 4.22309 -0.00201 0.00000 -0.20246 -0.20262 4.02047 R5 2.02391 -0.00014 0.00000 -0.00185 -0.00185 2.02206 R6 2.02918 -0.00016 0.00000 -0.00142 -0.00142 2.02776 R7 4.15471 -0.00183 0.00000 0.07148 0.07177 4.22647 R8 2.03036 -0.00002 0.00000 -0.00040 -0.00040 2.02996 R9 2.63364 -0.00107 0.00000 0.00631 0.00611 2.63975 R10 2.59059 -0.00020 0.00000 -0.00770 -0.00717 2.58343 R11 2.03095 -0.00006 0.00000 -0.00183 -0.00183 2.02912 R12 2.58984 -0.00054 0.00000 -0.00302 -0.00375 2.58609 R13 2.02988 0.00015 0.00000 -0.00014 -0.00014 2.02974 R14 2.02344 0.00008 0.00000 -0.00174 -0.00174 2.02170 R15 2.02338 0.00004 0.00000 0.00035 0.00035 2.02373 R16 2.03007 0.00006 0.00000 0.00030 0.00030 2.03037 A1 2.01682 0.00004 0.00000 -0.00423 -0.00445 2.01237 A2 2.07516 -0.00022 0.00000 0.02856 0.02894 2.10410 A3 1.62479 -0.00084 0.00000 -0.05642 -0.05513 1.56966 A4 2.09965 0.00013 0.00000 -0.01966 -0.01937 2.08028 A5 1.57681 -0.00071 0.00000 0.01241 0.01476 1.59157 A6 1.90091 0.00156 0.00000 0.02975 0.02570 1.92661 A7 2.08722 0.00001 0.00000 0.00014 0.00104 2.08826 A8 2.08384 -0.00002 0.00000 0.01491 0.01422 2.09806 A9 1.89180 0.00169 0.00000 0.00637 0.00263 1.89443 A10 2.01494 0.00001 0.00000 0.00215 0.00149 2.01643 A11 1.64520 -0.00084 0.00000 -0.03545 -0.03442 1.61078 A12 1.57799 -0.00097 0.00000 -0.00892 -0.00694 1.57105 A13 2.06411 0.00023 0.00000 0.00336 0.00269 2.06681 A14 2.07589 0.00030 0.00000 0.01090 0.01059 2.08648 A15 2.11684 -0.00057 0.00000 -0.01575 -0.01506 2.10178 A16 2.06060 0.00032 0.00000 0.01433 0.01431 2.07491 A17 2.12662 -0.00076 0.00000 -0.02931 -0.02994 2.09668 A18 2.07137 0.00037 0.00000 0.01872 0.01902 2.09040 A19 1.76284 -0.00088 0.00000 -0.04065 -0.04241 1.72044 A20 1.80571 0.00084 0.00000 0.02918 0.03123 1.83694 A21 1.51351 -0.00009 0.00000 -0.02767 -0.02875 1.48476 A22 2.09734 -0.00019 0.00000 0.01390 0.01352 2.11086 A23 2.10716 0.00013 0.00000 -0.00853 -0.00896 2.09819 A24 1.99743 0.00015 0.00000 0.01113 0.01126 2.00869 A25 1.78734 -0.00100 0.00000 -0.02558 -0.02808 1.75926 A26 1.48087 0.00017 0.00000 0.04669 0.04643 1.52729 A27 1.80907 0.00064 0.00000 -0.01925 -0.01673 1.79234 A28 2.11817 0.00002 0.00000 -0.02716 -0.02666 2.09151 A29 2.08688 -0.00006 0.00000 0.02535 0.02518 2.11206 A30 1.99857 0.00015 0.00000 0.00030 0.00042 1.99899 D1 2.74405 -0.00022 0.00000 -0.05754 -0.05665 2.68741 D2 0.08239 -0.00023 0.00000 -0.09789 -0.09791 -0.01552 D3 -1.68570 -0.00010 0.00000 -0.09770 -0.09750 -1.78320 D4 0.06871 -0.00012 0.00000 -0.06781 -0.06798 0.00073 D5 -2.59295 -0.00013 0.00000 -0.10815 -0.10925 -2.70220 D6 1.92214 0.00000 0.00000 -0.10797 -0.10883 1.81331 D7 -1.71121 -0.00034 0.00000 -0.09395 -0.09402 -1.80523 D8 1.91031 -0.00035 0.00000 -0.13430 -0.13528 1.77503 D9 0.14222 -0.00022 0.00000 -0.13411 -0.13487 0.00735 D10 2.88006 0.00064 0.00000 0.18583 0.18561 3.06566 D11 0.76800 0.00061 0.00000 0.20488 0.20483 0.97283 D12 -1.22167 0.00041 0.00000 0.19422 0.19442 -1.02725 D13 -1.38524 0.00061 0.00000 0.18054 0.18017 -1.20508 D14 2.78589 0.00058 0.00000 0.19959 0.19939 2.98528 D15 0.79621 0.00037 0.00000 0.18892 0.18898 0.98519 D16 0.75055 0.00081 0.00000 0.17105 0.17159 0.92214 D17 -1.36151 0.00078 0.00000 0.19010 0.19081 -1.17069 D18 2.93200 0.00058 0.00000 0.17944 0.18040 3.11241 D19 -1.01003 -0.00019 0.00000 0.08629 0.08436 -0.92567 D20 3.09225 0.00006 0.00000 0.07652 0.07564 -3.11530 D21 1.09629 -0.00011 0.00000 0.07029 0.06997 1.16626 D22 1.13905 -0.00003 0.00000 0.07259 0.07130 1.21035 D23 -1.04186 0.00022 0.00000 0.06282 0.06258 -0.97928 D24 -3.03782 0.00005 0.00000 0.05659 0.05691 -2.98091 D25 -3.12727 -0.00014 0.00000 0.07243 0.07126 -3.05602 D26 0.97501 0.00011 0.00000 0.06266 0.06253 1.03754 D27 -1.02096 -0.00006 0.00000 0.05644 0.05687 -0.96409 D28 0.00946 -0.00005 0.00000 -0.04277 -0.04271 -0.03326 D29 2.91133 -0.00029 0.00000 -0.02205 -0.02325 2.88809 D30 -2.88495 0.00013 0.00000 -0.03751 -0.03626 -2.92121 D31 0.01693 -0.00011 0.00000 -0.01679 -0.01680 0.00013 D32 -1.84324 -0.00090 0.00000 -0.00628 -0.00736 -1.85060 D33 0.12525 -0.00057 0.00000 0.00737 0.00702 0.13228 D34 2.82139 -0.00029 0.00000 0.05297 0.05316 2.87455 D35 1.04954 -0.00108 0.00000 -0.01264 -0.01502 1.03451 D36 3.01803 -0.00076 0.00000 0.00100 -0.00064 3.01739 D37 -0.56902 -0.00048 0.00000 0.04661 0.04549 -0.52352 D38 -1.00450 0.00073 0.00000 -0.07842 -0.07597 -1.08047 D39 0.59269 0.00032 0.00000 -0.04480 -0.04399 0.54870 D40 -2.98974 0.00067 0.00000 -0.04845 -0.04664 -3.03637 D41 1.89595 0.00048 0.00000 -0.05821 -0.05704 1.83891 D42 -2.79005 0.00007 0.00000 -0.02459 -0.02505 -2.81510 D43 -0.08929 0.00042 0.00000 -0.02824 -0.02770 -0.11699 Item Value Threshold Converged? Maximum Force 0.015921 0.000450 NO RMS Force 0.001785 0.000300 NO Maximum Displacement 0.319305 0.001800 NO RMS Displacement 0.088115 0.001200 NO Predicted change in Energy=-1.120367D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.188575 0.905908 1.871966 2 1 0 3.024051 0.233249 1.833936 3 1 0 2.436127 1.946575 1.820277 4 6 0 1.058067 0.540546 2.449085 5 1 0 0.406253 1.285557 2.855357 6 1 0 0.960850 -0.440212 2.873453 7 6 0 -0.336866 1.140472 0.108784 8 1 0 -1.144194 1.848285 0.142640 9 6 0 0.879866 1.545806 -0.444923 10 1 0 0.961941 2.538243 -0.846543 11 6 0 -0.411647 -0.003564 0.853448 12 1 0 -1.312875 -0.264200 1.376451 13 1 0 0.248847 -0.820859 0.652639 14 6 0 2.008510 0.798105 -0.245198 15 1 0 1.931467 -0.264613 -0.137731 16 1 0 2.968448 1.144052 -0.581700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073283 0.000000 3 H 1.070954 1.811443 0.000000 4 C 1.320835 2.082771 2.066729 0.000000 5 H 2.070715 3.000586 2.372493 1.070028 0.000000 6 H 2.079019 2.406438 2.997061 1.073044 1.812784 7 C 3.088961 3.885224 3.356859 2.789760 2.849024 8 H 3.871175 4.779445 3.955102 3.446713 3.174805 9 C 2.736816 3.393160 2.777354 3.068809 3.344231 10 H 3.399918 4.092709 3.104066 3.855023 3.947414 11 C 2.936949 3.580706 3.584357 2.236554 2.517625 12 H 3.724894 4.389268 4.374874 2.723881 2.746691 13 H 2.868977 3.195054 3.715679 2.394886 3.051841 14 C 2.127541 2.381844 2.401672 2.868596 3.523958 15 H 2.339895 2.308479 2.996303 2.846529 3.699714 16 H 2.585613 2.582237 2.587837 3.633103 4.289315 6 7 8 9 10 6 H 0.000000 7 C 3.438898 0.000000 8 H 4.138329 1.074209 0.000000 9 C 3.868131 1.396897 2.129212 0.000000 10 H 4.765456 2.133849 2.427000 1.073763 0.000000 11 C 2.480893 1.367090 2.114525 2.398816 3.352238 12 H 2.727970 2.129009 2.452211 3.376631 4.239125 13 H 2.363018 2.117937 3.053685 2.684014 3.746948 14 C 3.515253 2.396520 3.345571 1.368498 2.117783 15 H 3.168621 2.679621 3.742010 2.116093 3.049328 16 H 4.298654 3.376667 4.234907 2.131265 2.457637 11 12 13 14 15 11 C 0.000000 12 H 1.074093 0.000000 13 H 1.069835 1.809074 0.000000 14 C 2.776123 3.845756 2.554129 0.000000 15 H 2.557492 3.580294 1.940440 1.070913 0.000000 16 H 3.847299 4.913986 3.575011 1.074427 1.804654 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 1.556503 -0.486389 -0.222541 2 1 0 2.124874 -0.955689 0.557619 3 1 0 1.488922 -1.040694 -1.136391 4 6 0 1.414955 0.826476 -0.253454 5 1 0 1.234665 1.317595 -1.186865 6 1 0 1.856722 1.435323 0.511772 7 6 0 -1.358659 0.531623 -0.307174 8 1 0 -1.919686 0.965228 -1.114119 9 6 0 -1.154709 -0.850305 -0.306536 10 1 0 -1.589160 -1.439062 -1.092401 11 6 0 -0.622355 1.340437 0.512954 12 1 0 -0.690211 2.409886 0.439808 13 1 0 -0.261799 0.971807 1.450322 14 6 0 -0.213779 -1.405451 0.517631 15 1 0 0.001358 -0.950664 1.463009 16 1 0 0.022584 -2.452077 0.461968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5380778 3.7310863 2.4527523 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.3064132451 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.34D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997223 0.007677 -0.000124 -0.074081 Ang= 8.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724322. 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) = -231.598132381 A.U. after 12 cycles NFock= 12 Conv=0.83D-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 0.053007343 0.018983539 -0.020107839 2 1 0.001662405 0.000610571 0.001119475 3 1 0.003792222 -0.000401815 0.000912741 4 6 -0.048825779 -0.019091405 0.030416056 5 1 -0.003062045 -0.001771268 0.000563644 6 1 -0.001913692 -0.000359302 0.001293366 7 6 0.000804518 0.000694785 0.000783363 8 1 -0.001164787 -0.001257630 -0.001349177 9 6 -0.001630307 -0.001353848 -0.005194306 10 1 0.000435649 0.000135439 0.000216818 11 6 -0.002230554 0.002320005 -0.000573364 12 1 0.000417702 0.001072579 0.000551556 13 1 -0.002303854 -0.001605582 0.000666865 14 6 -0.000266575 0.000539494 -0.007286992 15 1 0.002136411 0.000327423 -0.001767698 16 1 -0.000858659 0.001157016 -0.000244507 ------------------------------------------------------------------- Cartesian Forces: Max 0.053007343 RMS 0.012423418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063754731 RMS 0.007174626 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06935 -0.00010 0.00276 0.00947 0.01467 Eigenvalues --- 0.02085 0.02287 0.02322 0.02555 0.03757 Eigenvalues --- 0.03832 0.04064 0.04163 0.04433 0.05194 Eigenvalues --- 0.05527 0.05841 0.06591 0.06817 0.07282 Eigenvalues --- 0.07559 0.09900 0.10567 0.13327 0.14551 Eigenvalues --- 0.15508 0.16346 0.18467 0.39745 0.39807 Eigenvalues --- 0.39988 0.40003 0.40014 0.40395 0.40437 Eigenvalues --- 0.40573 0.40677 0.40760 0.42007 0.49408 Eigenvalues --- 0.49535 0.51007 Eigenvectors required to have negative eigenvalues: R7 R4 D34 D42 D39 1 0.59692 0.58581 0.18424 -0.18292 -0.15440 R3 D37 D5 D1 A26 1 -0.15372 0.15153 -0.14616 0.13499 -0.10319 RFO step: Lambda0=6.053008722D-05 Lambda=-1.03792882D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03665089 RMS(Int)= 0.00044654 Iteration 2 RMS(Cart)= 0.00050093 RMS(Int)= 0.00022391 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00022391 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00087 0.00000 0.00106 0.00106 2.02928 R2 2.02381 0.00044 0.00000 -0.00007 -0.00007 2.02374 R3 2.49602 0.06375 0.00000 0.11902 0.11925 2.61526 R4 4.02047 0.01049 0.00000 0.10650 0.10682 4.12729 R5 2.02206 0.00085 0.00000 0.00028 0.00028 2.02234 R6 2.02776 0.00101 0.00000 0.00012 0.00012 2.02788 R7 4.22647 0.00244 0.00000 -0.01840 -0.01856 4.20792 R8 2.02996 0.00000 0.00000 0.00042 0.00042 2.03038 R9 2.63975 0.00570 0.00000 0.00370 0.00348 2.64323 R10 2.58343 0.00298 0.00000 0.00705 0.00701 2.59043 R11 2.02912 0.00008 0.00000 0.00065 0.00065 2.02977 R12 2.58609 0.00364 0.00000 0.00811 0.00792 2.59401 R13 2.02974 -0.00034 0.00000 -0.00142 -0.00142 2.02832 R14 2.02170 -0.00032 0.00000 0.00027 0.00027 2.02197 R15 2.02373 -0.00066 0.00000 -0.00044 -0.00044 2.02329 R16 2.03037 -0.00032 0.00000 -0.00102 -0.00102 2.02935 A1 2.01237 -0.00179 0.00000 0.00430 0.00402 2.01639 A2 2.10410 0.00238 0.00000 0.00135 0.00145 2.10555 A3 1.56966 0.00315 0.00000 0.02357 0.02352 1.59319 A4 2.08028 -0.00034 0.00000 -0.01095 -0.01087 2.06941 A5 1.59157 0.00307 0.00000 0.01475 0.01459 1.60616 A6 1.92661 -0.00668 0.00000 -0.02324 -0.02318 1.90342 A7 2.08826 -0.00052 0.00000 -0.01052 -0.01029 2.07797 A8 2.09806 0.00344 0.00000 0.01682 0.01660 2.11465 A9 1.89443 -0.00437 0.00000 0.01058 0.01010 1.90453 A10 2.01643 -0.00198 0.00000 -0.00226 -0.00230 2.01413 A11 1.61078 0.00048 0.00000 -0.02504 -0.02496 1.58581 A12 1.57105 0.00157 0.00000 0.00383 0.00382 1.57488 A13 2.06681 -0.00088 0.00000 -0.00685 -0.00691 2.05990 A14 2.08648 -0.00255 0.00000 -0.01061 -0.01043 2.07604 A15 2.10178 0.00392 0.00000 0.01797 0.01782 2.11960 A16 2.07491 -0.00122 0.00000 -0.01087 -0.01072 2.06418 A17 2.09668 0.00322 0.00000 0.02058 0.02024 2.11692 A18 2.09040 -0.00186 0.00000 -0.01281 -0.01277 2.07762 A19 1.72044 0.00493 0.00000 0.03563 0.03535 1.75578 A20 1.83694 -0.00378 0.00000 -0.01155 -0.01131 1.82564 A21 1.48476 0.00016 0.00000 -0.01694 -0.01707 1.46769 A22 2.11086 0.00078 0.00000 0.00841 0.00821 2.11908 A23 2.09819 -0.00101 0.00000 -0.01446 -0.01413 2.08406 A24 2.00869 -0.00046 0.00000 0.00125 0.00108 2.00978 A25 1.75926 0.00366 0.00000 0.01756 0.01700 1.77626 A26 1.52729 -0.00003 0.00000 -0.02246 -0.02223 1.50506 A27 1.79234 -0.00176 0.00000 0.00916 0.00927 1.80161 A28 2.09151 -0.00101 0.00000 -0.00454 -0.00436 2.08715 A29 2.11206 0.00024 0.00000 0.00140 0.00125 2.11331 A30 1.99899 -0.00015 0.00000 0.00016 0.00017 1.99916 D1 2.68741 0.00138 0.00000 0.00822 0.00823 2.69563 D2 -0.01552 -0.00055 0.00000 -0.00161 -0.00163 -0.01715 D3 -1.78320 -0.00119 0.00000 -0.02108 -0.02113 -1.80433 D4 0.00073 0.00125 0.00000 0.02031 0.02039 0.02112 D5 -2.70220 -0.00068 0.00000 0.01047 0.01053 -2.69167 D6 1.81331 -0.00133 0.00000 -0.00899 -0.00896 1.80435 D7 -1.80523 0.00200 0.00000 0.02285 0.02276 -1.78247 D8 1.77503 0.00007 0.00000 0.01301 0.01290 1.78793 D9 0.00735 -0.00058 0.00000 -0.00645 -0.00659 0.00076 D10 3.06566 -0.00106 0.00000 -0.02535 -0.02552 3.04014 D11 0.97283 -0.00024 0.00000 -0.01739 -0.01752 0.95531 D12 -1.02725 0.00001 0.00000 -0.01295 -0.01305 -1.04030 D13 -1.20508 -0.00276 0.00000 -0.02039 -0.02028 -1.22536 D14 2.98528 -0.00194 0.00000 -0.01243 -0.01228 2.97300 D15 0.98519 -0.00168 0.00000 -0.00799 -0.00780 0.97739 D16 0.92214 -0.00345 0.00000 -0.03169 -0.03163 0.89051 D17 -1.17069 -0.00263 0.00000 -0.02373 -0.02363 -1.19432 D18 3.11241 -0.00238 0.00000 -0.01929 -0.01915 3.09325 D19 -0.92567 0.00446 0.00000 0.03757 0.03736 -0.88832 D20 -3.11530 0.00285 0.00000 0.01692 0.01679 -3.09851 D21 1.16626 0.00340 0.00000 0.02038 0.02013 1.18639 D22 1.21035 0.00296 0.00000 0.01832 0.01822 1.22856 D23 -0.97928 0.00135 0.00000 -0.00234 -0.00235 -0.98163 D24 -2.98091 0.00190 0.00000 0.00113 0.00099 -2.97992 D25 -3.05602 0.00106 0.00000 0.01573 0.01565 -3.04037 D26 1.03754 -0.00055 0.00000 -0.00492 -0.00492 1.03262 D27 -0.96409 -0.00001 0.00000 -0.00146 -0.00158 -0.96567 D28 -0.03326 0.00120 0.00000 0.01357 0.01330 -0.01995 D29 2.88809 0.00165 0.00000 -0.00401 -0.00457 2.88352 D30 -2.92121 -0.00056 0.00000 0.01292 0.01280 -2.90841 D31 0.00013 -0.00011 0.00000 -0.00466 -0.00508 -0.00494 D32 -1.85060 0.00083 0.00000 -0.00859 -0.00938 -1.85998 D33 0.13228 0.00002 0.00000 0.00631 0.00626 0.13854 D34 2.87455 -0.00208 0.00000 -0.00745 -0.00742 2.86713 D35 1.03451 0.00286 0.00000 -0.00733 -0.00831 1.02620 D36 3.01739 0.00205 0.00000 0.00758 0.00733 3.02472 D37 -0.52352 -0.00005 0.00000 -0.00619 -0.00635 -0.52987 D38 -1.08047 -0.00086 0.00000 0.03758 0.03773 -1.04274 D39 0.54870 0.00102 0.00000 0.02047 0.02052 0.56922 D40 -3.03637 -0.00143 0.00000 0.01274 0.01296 -3.02341 D41 1.83891 -0.00032 0.00000 0.02014 0.02002 1.85894 D42 -2.81510 0.00156 0.00000 0.00303 0.00281 -2.81229 D43 -0.11699 -0.00088 0.00000 -0.00469 -0.00475 -0.12174 Item Value Threshold Converged? Maximum Force 0.063755 0.000450 NO RMS Force 0.007175 0.000300 NO Maximum Displacement 0.094269 0.001800 NO RMS Displacement 0.036491 0.001200 NO Predicted change in Energy=-5.381633D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.231089 0.900587 1.892397 2 1 0 3.070438 0.231469 1.862073 3 1 0 2.471397 1.943898 1.867495 4 6 0 1.038374 0.509904 2.475560 5 1 0 0.381384 1.258539 2.866954 6 1 0 0.920275 -0.470881 2.894695 7 6 0 -0.341123 1.136676 0.095552 8 1 0 -1.148015 1.845879 0.114416 9 6 0 0.870392 1.534745 -0.479115 10 1 0 0.936478 2.523740 -0.892917 11 6 0 -0.427590 0.012375 0.875012 12 1 0 -1.329488 -0.235279 1.401613 13 1 0 0.228080 -0.811247 0.683712 14 6 0 2.023613 0.817259 -0.280194 15 1 0 1.971346 -0.245784 -0.163727 16 1 0 2.970770 1.181470 -0.631585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073846 0.000000 3 H 1.070918 1.814192 0.000000 4 C 1.383937 2.140836 2.116516 0.000000 5 H 2.121155 3.048880 2.415946 1.070177 0.000000 6 H 2.145638 2.486525 3.048325 1.073108 1.811648 7 C 3.146532 3.946992 3.420769 2.821399 2.866624 8 H 3.933591 4.843137 4.022815 3.484269 3.203200 9 C 2.806728 3.466972 2.870053 3.131872 3.392874 10 H 3.473991 4.171122 3.211240 3.925883 4.005682 11 C 2.982041 3.641221 3.622144 2.226733 2.484994 12 H 3.769452 4.448509 4.405972 2.704705 2.702924 13 H 2.898852 3.248814 3.744948 2.369121 3.012318 14 C 2.184065 2.455260 2.466251 2.942676 3.577175 15 H 2.368392 2.353644 3.028303 2.899541 3.738448 16 H 2.645091 2.670350 2.660088 3.720149 4.353233 6 7 8 9 10 6 H 0.000000 7 C 3.465626 0.000000 8 H 4.168351 1.074430 0.000000 9 C 3.925254 1.398738 2.126746 0.000000 10 H 4.828460 2.129150 2.412328 1.074109 0.000000 11 C 2.475762 1.370798 2.111695 2.415787 3.360536 12 H 2.710394 2.136568 2.453778 3.392580 4.244014 13 H 2.341672 2.112896 3.045990 2.696000 3.756292 14 C 3.599525 2.415613 3.357529 1.372689 2.114088 15 H 3.241815 2.706646 3.766010 2.117039 3.045149 16 H 4.401073 3.391072 4.238201 2.135331 2.451189 11 12 13 14 15 11 C 0.000000 12 H 1.073342 0.000000 13 H 1.069978 1.809182 0.000000 14 C 2.826788 3.896100 2.608656 0.000000 15 H 2.626884 3.653205 2.019128 1.070681 0.000000 16 H 3.896853 4.963194 3.636382 1.073886 1.804105 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 1.564040 -0.603339 -0.226009 2 1 0 2.111140 -1.113528 0.544403 3 1 0 1.478644 -1.127618 -1.155904 4 6 0 1.480538 0.778048 -0.234995 5 1 0 1.313961 1.282695 -1.163899 6 1 0 1.944840 1.367400 0.532239 7 6 0 -1.335578 0.616504 -0.295758 8 1 0 -1.882221 1.082335 -1.094871 9 6 0 -1.236395 -0.778711 -0.293334 10 1 0 -1.725593 -1.324845 -1.078275 11 6 0 -0.530558 1.392014 0.497724 12 1 0 -0.531905 2.462489 0.419344 13 1 0 -0.185734 1.005007 1.433766 14 6 0 -0.323611 -1.427187 0.500757 15 1 0 -0.058609 -1.010045 1.450559 16 1 0 -0.175137 -2.487864 0.422325 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4296190 3.6430698 2.3639577 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6349691572 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.65D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999501 -0.003174 -0.000104 0.031413 Ang= -3.62 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724168. 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) = -231.602539266 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007908168 -0.001263231 0.003890529 2 1 -0.000758578 -0.000391111 0.000815833 3 1 0.001727139 -0.000394257 -0.000009978 4 6 0.004734029 0.002726100 -0.003286367 5 1 -0.000165118 -0.000487367 0.001543599 6 1 0.001887779 -0.000062243 0.000237615 7 6 0.001441491 0.001202562 0.001831387 8 1 -0.000937893 -0.000769668 -0.001763898 9 6 -0.000070479 -0.000560944 0.000914337 10 1 -0.000176934 0.000077407 -0.000364340 11 6 0.006218722 0.001610040 -0.002972533 12 1 -0.000095496 0.001673740 0.000479607 13 1 -0.002561274 -0.002601432 -0.000195473 14 6 -0.004283243 -0.001792126 -0.000215269 15 1 0.001690819 -0.000528018 -0.000854900 16 1 -0.000742796 0.001560550 -0.000050150 ------------------------------------------------------------------- Cartesian Forces: Max 0.007908168 RMS 0.002228950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007962050 RMS 0.001239021 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07628 0.00278 0.00938 0.01174 0.01605 Eigenvalues --- 0.02019 0.02267 0.02424 0.02513 0.03787 Eigenvalues --- 0.03952 0.04026 0.04194 0.04656 0.05417 Eigenvalues --- 0.05639 0.06391 0.06727 0.06968 0.07214 Eigenvalues --- 0.07651 0.10106 0.10574 0.13449 0.14829 Eigenvalues --- 0.15502 0.16882 0.18517 0.39735 0.39807 Eigenvalues --- 0.39991 0.40009 0.40033 0.40393 0.40492 Eigenvalues --- 0.40574 0.40682 0.40845 0.42201 0.49648 Eigenvalues --- 0.50008 0.56640 Eigenvectors required to have negative eigenvalues: R4 R7 D34 D42 R3 1 0.60574 0.56789 0.19153 -0.17605 -0.15730 D37 D5 D1 D39 A21 1 0.15542 -0.15313 0.14846 -0.13534 -0.12401 RFO step: Lambda0=1.252041068D-05 Lambda=-1.21628081D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02204527 RMS(Int)= 0.00040429 Iteration 2 RMS(Cart)= 0.00037543 RMS(Int)= 0.00012973 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02928 -0.00037 0.00000 0.00011 0.00011 2.02939 R2 2.02374 0.00000 0.00000 -0.00040 -0.00040 2.02335 R3 2.61526 -0.00796 0.00000 -0.01678 -0.01681 2.59846 R4 4.12729 0.00185 0.00000 0.04717 0.04721 4.17450 R5 2.02234 0.00032 0.00000 0.00099 0.00099 2.02333 R6 2.02788 -0.00006 0.00000 0.00129 0.00129 2.02917 R7 4.20792 0.00054 0.00000 -0.02465 -0.02471 4.18320 R8 2.03038 0.00017 0.00000 0.00002 0.00002 2.03040 R9 2.64323 -0.00378 0.00000 -0.00889 -0.00887 2.63436 R10 2.59043 -0.00157 0.00000 0.00085 0.00090 2.59133 R11 2.02977 0.00020 0.00000 0.00061 0.00061 2.03039 R12 2.59401 -0.00214 0.00000 -0.00154 -0.00157 2.59244 R13 2.02832 -0.00007 0.00000 0.00169 0.00169 2.03001 R14 2.02197 0.00047 0.00000 0.00135 0.00135 2.02332 R15 2.02329 0.00035 0.00000 0.00019 0.00019 2.02348 R16 2.02935 -0.00011 0.00000 0.00091 0.00091 2.03026 A1 2.01639 -0.00022 0.00000 -0.00888 -0.00887 2.00752 A2 2.10555 -0.00089 0.00000 -0.01440 -0.01435 2.09119 A3 1.59319 0.00031 0.00000 0.00206 0.00209 1.59527 A4 2.06941 0.00090 0.00000 0.02131 0.02128 2.09069 A5 1.60616 -0.00030 0.00000 -0.00199 -0.00207 1.60409 A6 1.90342 0.00039 0.00000 0.00265 0.00256 1.90598 A7 2.07797 0.00060 0.00000 0.01320 0.01303 2.09101 A8 2.11465 -0.00096 0.00000 -0.02248 -0.02266 2.09200 A9 1.90453 -0.00141 0.00000 0.00193 0.00183 1.90636 A10 2.01413 0.00009 0.00000 -0.00590 -0.00626 2.00786 A11 1.58581 0.00084 0.00000 0.01048 0.01046 1.59627 A12 1.57488 0.00137 0.00000 0.02432 0.02452 1.59940 A13 2.05990 0.00057 0.00000 0.00145 0.00141 2.06132 A14 2.07604 0.00075 0.00000 -0.00248 -0.00246 2.07358 A15 2.11960 -0.00120 0.00000 0.00155 0.00158 2.12117 A16 2.06418 0.00041 0.00000 -0.00260 -0.00256 2.06162 A17 2.11692 -0.00129 0.00000 0.00605 0.00598 2.12290 A18 2.07762 0.00087 0.00000 -0.00525 -0.00526 2.07236 A19 1.75578 0.00157 0.00000 0.01834 0.01823 1.77402 A20 1.82564 -0.00113 0.00000 -0.01247 -0.01239 1.81325 A21 1.46769 0.00105 0.00000 0.02799 0.02738 1.49507 A22 2.11908 -0.00133 0.00000 -0.02406 -0.02406 2.09502 A23 2.08406 0.00133 0.00000 0.02316 0.02260 2.10666 A24 2.00978 -0.00049 0.00000 -0.01024 -0.01015 1.99962 A25 1.77626 0.00084 0.00000 -0.00362 -0.00374 1.77252 A26 1.50506 -0.00003 0.00000 -0.01046 -0.01025 1.49481 A27 1.80161 -0.00004 0.00000 0.01515 0.01513 1.81674 A28 2.08715 0.00112 0.00000 0.02179 0.02175 2.10890 A29 2.11331 -0.00135 0.00000 -0.02045 -0.02037 2.09294 A30 1.99916 -0.00002 0.00000 -0.00027 -0.00024 1.99892 D1 2.69563 -0.00063 0.00000 -0.02923 -0.02921 2.66642 D2 -0.01715 0.00008 0.00000 0.01243 0.01234 -0.00481 D3 -1.80433 -0.00021 0.00000 -0.00874 -0.00867 -1.81299 D4 0.02112 -0.00008 0.00000 -0.02240 -0.02236 -0.00124 D5 -2.69167 0.00063 0.00000 0.01926 0.01919 -2.67247 D6 1.80435 0.00034 0.00000 -0.00191 -0.00181 1.80253 D7 -1.78247 -0.00040 0.00000 -0.03194 -0.03194 -1.81441 D8 1.78793 0.00031 0.00000 0.00972 0.00961 1.79754 D9 0.00076 0.00002 0.00000 -0.01146 -0.01140 -0.01064 D10 3.04014 0.00028 0.00000 -0.01645 -0.01644 3.02370 D11 0.95531 -0.00089 0.00000 -0.03647 -0.03650 0.91882 D12 -1.04030 -0.00087 0.00000 -0.03432 -0.03433 -1.07463 D13 -1.22536 0.00006 0.00000 -0.02533 -0.02530 -1.25066 D14 2.97300 -0.00111 0.00000 -0.04534 -0.04536 2.92764 D15 0.97739 -0.00108 0.00000 -0.04319 -0.04319 0.93419 D16 0.89051 0.00101 0.00000 -0.00235 -0.00236 0.88815 D17 -1.19432 -0.00016 0.00000 -0.02236 -0.02242 -1.21674 D18 3.09325 -0.00013 0.00000 -0.02021 -0.02025 3.07301 D19 -0.88832 -0.00101 0.00000 0.01821 0.01809 -0.87023 D20 -3.09851 0.00023 0.00000 0.04193 0.04192 -3.05658 D21 1.18639 0.00049 0.00000 0.04588 0.04609 1.23248 D22 1.22856 -0.00034 0.00000 0.03729 0.03709 1.26565 D23 -0.98163 0.00090 0.00000 0.06102 0.06092 -0.92071 D24 -2.97992 0.00116 0.00000 0.06497 0.06509 -2.91483 D25 -3.04037 -0.00021 0.00000 0.03197 0.03185 -3.00852 D26 1.03262 0.00103 0.00000 0.05569 0.05568 1.08830 D27 -0.96567 0.00128 0.00000 0.05964 0.05984 -0.90582 D28 -0.01995 0.00058 0.00000 0.01422 0.01413 -0.00582 D29 2.88352 0.00067 0.00000 0.00483 0.00471 2.88822 D30 -2.90841 -0.00004 0.00000 0.01222 0.01210 -2.89631 D31 -0.00494 0.00005 0.00000 0.00284 0.00267 -0.00227 D32 -1.85998 0.00026 0.00000 -0.00701 -0.00694 -1.86693 D33 0.13854 -0.00063 0.00000 -0.02060 -0.02065 0.11789 D34 2.86713 -0.00208 0.00000 -0.05396 -0.05420 2.81293 D35 1.02620 0.00086 0.00000 -0.00444 -0.00434 1.02186 D36 3.02472 -0.00003 0.00000 -0.01802 -0.01805 3.00668 D37 -0.52987 -0.00148 0.00000 -0.05139 -0.05160 -0.58147 D38 -1.04274 0.00005 0.00000 0.01829 0.01824 -1.02449 D39 0.56922 0.00076 0.00000 0.00899 0.00891 0.57813 D40 -3.02341 0.00013 0.00000 0.01182 0.01181 -3.01161 D41 1.85894 0.00007 0.00000 0.00920 0.00913 1.86807 D42 -2.81229 0.00078 0.00000 -0.00010 -0.00020 -2.81249 D43 -0.12174 0.00015 0.00000 0.00273 0.00270 -0.11904 Item Value Threshold Converged? Maximum Force 0.007962 0.000450 NO RMS Force 0.001239 0.000300 NO Maximum Displacement 0.086252 0.001800 NO RMS Displacement 0.022029 0.001200 NO Predicted change in Energy=-6.317488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.220251 0.901270 1.904878 2 1 0 3.055629 0.226795 1.882544 3 1 0 2.476516 1.940566 1.880242 4 6 0 1.035307 0.503274 2.477811 5 1 0 0.375129 1.234295 2.897537 6 1 0 0.948187 -0.481612 2.896667 7 6 0 -0.336809 1.135618 0.085451 8 1 0 -1.147404 1.840796 0.094317 9 6 0 0.868654 1.527983 -0.494433 10 1 0 0.932017 2.516089 -0.911613 11 6 0 -0.420875 0.022194 0.881449 12 1 0 -1.328512 -0.189637 1.415584 13 1 0 0.193726 -0.833608 0.691051 14 6 0 2.027144 0.820997 -0.294249 15 1 0 2.006805 -0.242585 -0.171990 16 1 0 2.961656 1.210913 -0.653305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073905 0.000000 3 H 1.070708 1.808975 0.000000 4 C 1.375044 2.124261 2.121316 0.000000 5 H 2.121498 3.038149 2.439167 1.070699 0.000000 6 H 2.124654 2.443685 3.039055 1.073793 1.809071 7 C 3.147028 3.945141 3.432785 2.829478 2.902485 8 H 3.937251 4.844403 4.041322 3.497748 3.247152 9 C 2.824230 3.482236 2.897331 3.148339 3.440244 10 H 3.492823 4.190216 3.242091 3.943386 4.057431 11 C 2.965759 3.623552 3.615607 2.213657 2.483430 12 H 3.744757 4.428562 4.385420 2.682553 2.669487 13 H 2.930867 3.276370 3.784356 2.384958 3.029475 14 C 2.209048 2.479776 2.486721 2.961251 3.617661 15 H 2.380618 2.354030 3.032892 2.919171 3.776975 16 H 2.681391 2.721736 2.680786 3.743723 4.393080 6 7 8 9 10 6 H 0.000000 7 C 3.488493 0.000000 8 H 4.199792 1.074439 0.000000 9 C 3.942633 1.394043 2.123433 0.000000 10 H 4.846594 2.123619 2.406638 1.074434 0.000000 11 C 2.487821 1.371274 2.110625 2.413159 3.356323 12 H 2.731706 2.123447 2.429240 3.380225 4.224546 13 H 2.357510 2.127456 3.050764 2.727272 3.786037 14 C 3.611493 2.414836 3.356893 1.371860 2.110397 15 H 3.254913 2.730979 3.789516 2.129383 3.051639 16 H 4.418257 3.381021 4.223750 2.122835 2.426859 11 12 13 14 15 11 C 0.000000 12 H 1.074234 0.000000 13 H 1.070693 1.804676 0.000000 14 C 2.830750 3.899402 2.658939 0.000000 15 H 2.659600 3.694257 2.093180 1.070780 0.000000 16 H 3.900005 4.964613 3.694428 1.074369 1.804456 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 1.531670 -0.681710 -0.233172 2 1 0 2.051353 -1.219066 0.537833 3 1 0 1.424630 -1.208646 -1.159076 4 6 0 1.529177 0.693310 -0.225473 5 1 0 1.421370 1.230481 -1.145377 6 1 0 2.042900 1.224554 0.553565 7 6 0 -1.299544 0.691129 -0.290891 8 1 0 -1.824955 1.192734 -1.082570 9 6 0 -1.291950 -0.702891 -0.287912 10 1 0 -1.816347 -1.213874 -1.074241 11 6 0 -0.436875 1.414703 0.491819 12 1 0 -0.376304 2.481477 0.380905 13 1 0 -0.130352 1.048626 1.450158 14 6 0 -0.420227 -1.415997 0.495400 15 1 0 -0.111321 -1.044467 1.450969 16 1 0 -0.354478 -2.483081 0.389213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4383503 3.6191138 2.3500815 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4235822608 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999546 -0.001841 0.000144 0.030081 Ang= -3.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603134158 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001129967 0.000597880 0.000294790 2 1 -0.000269451 -0.000247448 -0.000558577 3 1 0.000062865 0.000141953 -0.000319735 4 6 -0.000993471 0.000418728 0.000901945 5 1 -0.000234779 0.000019557 -0.000023604 6 1 -0.000134535 -0.000285082 -0.000647591 7 6 0.000259836 -0.000427647 0.002550697 8 1 -0.000509059 -0.000428518 -0.000810852 9 6 0.002108226 -0.000092372 0.001108359 10 1 -0.000107087 -0.000225700 -0.000808513 11 6 0.000633512 0.000176066 -0.001615943 12 1 0.000230351 0.000463542 0.000559187 13 1 -0.000087389 -0.000200747 -0.000250119 14 6 -0.001955541 -0.000219875 -0.000745016 15 1 -0.000220989 -0.000084258 -0.000455407 16 1 0.000087544 0.000393920 0.000820379 ------------------------------------------------------------------- Cartesian Forces: Max 0.002550697 RMS 0.000768655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001880693 RMS 0.000366493 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06959 0.00256 0.00959 0.01289 0.01643 Eigenvalues --- 0.02159 0.02263 0.02397 0.02639 0.03719 Eigenvalues --- 0.03853 0.04046 0.04369 0.04914 0.05471 Eigenvalues --- 0.05578 0.06434 0.06760 0.06988 0.07309 Eigenvalues --- 0.07760 0.10227 0.10573 0.13540 0.14809 Eigenvalues --- 0.15500 0.16959 0.18535 0.39749 0.39808 Eigenvalues --- 0.39992 0.40009 0.40038 0.40394 0.40508 Eigenvalues --- 0.40574 0.40683 0.40851 0.42280 0.49698 Eigenvalues --- 0.50054 0.56668 Eigenvectors required to have negative eigenvalues: R4 R7 D34 D42 D37 1 -0.58187 -0.57384 -0.19250 0.17350 -0.17025 D5 D1 D39 R3 A21 1 0.16743 -0.15551 0.15260 0.14747 0.12280 RFO step: Lambda0=2.432671974D-07 Lambda=-1.63170279D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01115535 RMS(Int)= 0.00012193 Iteration 2 RMS(Cart)= 0.00012328 RMS(Int)= 0.00002430 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02939 -0.00004 0.00000 -0.00067 -0.00067 2.02871 R2 2.02335 0.00016 0.00000 -0.00013 -0.00013 2.02322 R3 2.59846 0.00078 0.00000 0.00293 0.00294 2.60139 R4 4.17450 -0.00021 0.00000 -0.00029 -0.00030 4.17420 R5 2.02333 0.00015 0.00000 -0.00036 -0.00036 2.02297 R6 2.02917 0.00002 0.00000 -0.00027 -0.00027 2.02890 R7 4.18320 -0.00045 0.00000 -0.00462 -0.00461 4.17859 R8 2.03040 0.00010 0.00000 0.00040 0.00040 2.03080 R9 2.63436 0.00029 0.00000 -0.00059 -0.00059 2.63377 R10 2.59133 -0.00143 0.00000 -0.00284 -0.00285 2.58848 R11 2.03039 0.00010 0.00000 0.00033 0.00033 2.03072 R12 2.59244 -0.00188 0.00000 -0.00358 -0.00357 2.58887 R13 2.03001 -0.00001 0.00000 -0.00015 -0.00015 2.02986 R14 2.02332 0.00015 0.00000 0.00028 0.00028 2.02359 R15 2.02348 0.00004 0.00000 0.00025 0.00025 2.02373 R16 2.03026 -0.00006 0.00000 -0.00005 -0.00005 2.03021 A1 2.00752 0.00001 0.00000 0.00319 0.00318 2.01070 A2 2.09119 -0.00008 0.00000 -0.00327 -0.00338 2.08781 A3 1.59527 -0.00014 0.00000 -0.01526 -0.01529 1.57998 A4 2.09069 0.00028 0.00000 0.00686 0.00687 2.09756 A5 1.60409 -0.00002 0.00000 0.00387 0.00387 1.60796 A6 1.90598 -0.00029 0.00000 -0.00334 -0.00338 1.90260 A7 2.09101 0.00023 0.00000 0.01003 0.01002 2.10103 A8 2.09200 -0.00006 0.00000 -0.00608 -0.00616 2.08584 A9 1.90636 -0.00037 0.00000 -0.00026 -0.00031 1.90605 A10 2.00786 0.00003 0.00000 0.00230 0.00227 2.01014 A11 1.59627 0.00022 0.00000 0.00199 0.00199 1.59827 A12 1.59940 -0.00026 0.00000 -0.01563 -0.01569 1.58370 A13 2.06132 0.00010 0.00000 0.00233 0.00227 2.06359 A14 2.07358 0.00001 0.00000 0.00176 0.00171 2.07530 A15 2.12117 0.00000 0.00000 -0.00042 -0.00045 2.12073 A16 2.06162 0.00017 0.00000 0.00308 0.00302 2.06464 A17 2.12290 -0.00029 0.00000 -0.00342 -0.00342 2.11948 A18 2.07236 0.00020 0.00000 0.00362 0.00357 2.07593 A19 1.77402 0.00007 0.00000 0.00292 0.00293 1.77694 A20 1.81325 -0.00050 0.00000 -0.00790 -0.00790 1.80535 A21 1.49507 0.00024 0.00000 -0.00443 -0.00444 1.49063 A22 2.09502 -0.00003 0.00000 -0.00097 -0.00098 2.09404 A23 2.10666 0.00006 0.00000 0.00273 0.00273 2.10939 A24 1.99962 0.00007 0.00000 0.00233 0.00229 2.00191 A25 1.77252 0.00019 0.00000 -0.00072 -0.00074 1.77178 A26 1.49481 0.00032 0.00000 0.00569 0.00568 1.50049 A27 1.81674 -0.00067 0.00000 -0.01258 -0.01257 1.80418 A28 2.10890 -0.00008 0.00000 0.00215 0.00216 2.11106 A29 2.09294 0.00005 0.00000 0.00060 0.00054 2.09348 A30 1.99892 0.00010 0.00000 0.00073 0.00074 1.99967 D1 2.66642 0.00045 0.00000 0.00097 0.00097 2.66739 D2 -0.00481 -0.00002 0.00000 -0.01458 -0.01458 -0.01939 D3 -1.81299 0.00059 0.00000 0.00826 0.00826 -1.80473 D4 -0.00124 -0.00005 0.00000 -0.01597 -0.01598 -0.01722 D5 -2.67247 -0.00052 0.00000 -0.03153 -0.03153 -2.70400 D6 1.80253 0.00009 0.00000 -0.00869 -0.00869 1.79384 D7 -1.81441 0.00004 0.00000 -0.02201 -0.02200 -1.83640 D8 1.79754 -0.00043 0.00000 -0.03756 -0.03754 1.76000 D9 -0.01064 0.00018 0.00000 -0.01472 -0.01470 -0.02534 D10 3.02370 0.00002 0.00000 0.00529 0.00532 3.02902 D11 0.91882 0.00003 0.00000 0.00202 0.00204 0.92085 D12 -1.07463 -0.00013 0.00000 0.00026 0.00031 -1.07432 D13 -1.25066 0.00002 0.00000 0.00791 0.00792 -1.24275 D14 2.92764 0.00003 0.00000 0.00464 0.00464 2.93227 D15 0.93419 -0.00013 0.00000 0.00289 0.00291 0.93711 D16 0.88815 0.00024 0.00000 0.01621 0.01620 0.90435 D17 -1.21674 0.00025 0.00000 0.01294 0.01292 -1.20382 D18 3.07301 0.00009 0.00000 0.01118 0.01119 3.08420 D19 -0.87023 -0.00031 0.00000 0.01111 0.01112 -0.85911 D20 -3.05658 -0.00009 0.00000 0.01425 0.01427 -3.04231 D21 1.23248 -0.00020 0.00000 0.01313 0.01313 1.24561 D22 1.26565 -0.00006 0.00000 0.02282 0.02281 1.28846 D23 -0.92071 0.00016 0.00000 0.02596 0.02597 -0.89474 D24 -2.91483 0.00005 0.00000 0.02484 0.02483 -2.89001 D25 -3.00852 -0.00003 0.00000 0.02456 0.02455 -2.98398 D26 1.08830 0.00019 0.00000 0.02770 0.02770 1.11600 D27 -0.90582 0.00007 0.00000 0.02658 0.02656 -0.87926 D28 -0.00582 0.00013 0.00000 -0.00073 -0.00072 -0.00654 D29 2.88822 0.00055 0.00000 0.01495 0.01495 2.90317 D30 -2.89631 -0.00038 0.00000 -0.01767 -0.01767 -2.91398 D31 -0.00227 0.00004 0.00000 -0.00199 -0.00199 -0.00426 D32 -1.86693 -0.00008 0.00000 -0.01569 -0.01570 -1.88263 D33 0.11789 -0.00067 0.00000 -0.02393 -0.02393 0.09396 D34 2.81293 -0.00043 0.00000 -0.01281 -0.01281 2.80012 D35 1.02186 0.00044 0.00000 0.00144 0.00143 1.02328 D36 3.00668 -0.00015 0.00000 -0.00679 -0.00680 2.99987 D37 -0.58147 0.00010 0.00000 0.00432 0.00432 -0.57716 D38 -1.02449 -0.00040 0.00000 -0.00360 -0.00358 -1.02807 D39 0.57813 0.00008 0.00000 0.00320 0.00320 0.58134 D40 -3.01161 0.00028 0.00000 0.01234 0.01236 -2.99925 D41 1.86807 0.00002 0.00000 0.01210 0.01211 1.88018 D42 -2.81249 0.00050 0.00000 0.01889 0.01889 -2.79359 D43 -0.11904 0.00070 0.00000 0.02804 0.02805 -0.09099 Item Value Threshold Converged? Maximum Force 0.001881 0.000450 NO RMS Force 0.000366 0.000300 NO Maximum Displacement 0.051213 0.001800 NO RMS Displacement 0.011160 0.001200 NO Predicted change in Energy=-8.257257D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.219126 0.910450 1.907222 2 1 0 3.052984 0.235208 1.872050 3 1 0 2.472991 1.950214 1.880533 4 6 0 1.036014 0.501393 2.479881 5 1 0 0.369756 1.216903 2.915923 6 1 0 0.954027 -0.495676 2.869566 7 6 0 -0.334060 1.139567 0.087952 8 1 0 -1.149147 1.839921 0.084746 9 6 0 0.871287 1.527968 -0.494081 10 1 0 0.934750 2.509185 -0.927635 11 6 0 -0.419333 0.028013 0.883837 12 1 0 -1.324692 -0.176973 1.424316 13 1 0 0.194398 -0.829455 0.697342 14 6 0 2.024604 0.817000 -0.291101 15 1 0 2.001634 -0.246596 -0.168269 16 1 0 2.963080 1.206228 -0.640342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073549 0.000000 3 H 1.070640 1.810444 0.000000 4 C 1.376597 2.123319 2.126783 0.000000 5 H 2.128747 3.041893 2.456293 1.070508 0.000000 6 H 2.122209 2.436155 3.044309 1.073649 1.810096 7 C 3.143405 3.933566 3.427832 2.829433 2.915263 8 H 3.940889 4.840193 4.044367 3.507600 3.272734 9 C 2.822101 3.468373 2.895262 3.150467 3.460697 10 H 3.498856 4.182837 3.250299 3.956343 4.094161 11 C 2.964368 3.616142 3.613004 2.211217 2.483042 12 H 3.738226 4.419775 4.376694 2.673449 2.653099 13 H 2.930972 3.268786 3.783978 2.378427 3.023315 14 C 2.208890 2.464806 2.490225 2.958928 3.630902 15 H 2.386151 2.345288 3.040681 2.916266 3.783794 16 H 2.670400 2.695010 2.673671 3.734457 4.401417 6 7 8 9 10 6 H 0.000000 7 C 3.474272 0.000000 8 H 4.199236 1.074651 0.000000 9 C 3.926334 1.393729 2.124738 0.000000 10 H 4.842344 2.125359 2.411526 1.074609 0.000000 11 C 2.470524 1.369765 2.110495 2.411270 3.357258 12 H 2.717146 2.121437 2.427576 3.377779 4.225186 13 H 2.325296 2.127833 3.050568 2.726740 3.786185 14 C 3.585954 2.410607 3.355641 1.369969 2.111031 15 H 3.223036 2.728106 3.787479 2.129064 3.051100 16 H 4.387736 3.377276 4.223475 2.121440 2.427831 11 12 13 14 15 11 C 0.000000 12 H 1.074157 0.000000 13 H 1.070840 1.806062 0.000000 14 C 2.824147 3.892097 2.652826 0.000000 15 H 2.653943 3.688579 2.086890 1.070911 0.000000 16 H 3.892561 4.955910 3.687683 1.074340 1.804973 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 1.526683 -0.689921 -0.241041 2 1 0 2.031799 -1.234338 0.534185 3 1 0 1.414194 -1.214524 -1.167544 4 6 0 1.534198 0.686518 -0.221583 5 1 0 1.443642 1.241345 -1.132602 6 1 0 2.030420 1.201399 0.579282 7 6 0 -1.294316 0.695811 -0.293116 8 1 0 -1.828370 1.200944 -1.077016 9 6 0 -1.295036 -0.697903 -0.286798 10 1 0 -1.834391 -1.210528 -1.062103 11 6 0 -0.429195 1.414794 0.488476 12 1 0 -0.357940 2.480054 0.370340 13 1 0 -0.121599 1.049274 1.446848 14 6 0 -0.426525 -1.409334 0.498295 15 1 0 -0.116748 -1.037599 1.453649 16 1 0 -0.355854 -2.475819 0.389561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4475125 3.6221482 2.3537911 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5531414043 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.68D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000027 -0.000044 0.002528 Ang= -0.29 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603173074 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001183528 -0.000741269 0.000424594 2 1 0.000196818 0.000036117 -0.000005956 3 1 -0.000132603 0.000133513 0.000271864 4 6 0.001158482 -0.000135816 -0.000442422 5 1 0.000129457 0.000476302 -0.000279460 6 1 0.000099685 0.000154561 0.000724467 7 6 -0.000896347 -0.000186292 0.000550313 8 1 -0.000035673 -0.000207812 -0.000143201 9 6 0.000782872 -0.000001044 -0.000311230 10 1 0.000097173 -0.000061827 0.000200219 11 6 0.000135998 0.000070421 -0.000254777 12 1 -0.000026869 -0.000054103 0.000061325 13 1 -0.000364821 0.000013018 -0.000365984 14 6 0.000276945 0.000313066 -0.000366425 15 1 -0.000216715 0.000153759 0.000011716 16 1 -0.000020875 0.000037406 -0.000075044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001183528 RMS 0.000393589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001112995 RMS 0.000223430 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07086 0.00164 0.01064 0.01282 0.01685 Eigenvalues --- 0.02140 0.02246 0.02374 0.02699 0.03778 Eigenvalues --- 0.03971 0.04112 0.04451 0.04911 0.05477 Eigenvalues --- 0.05630 0.06424 0.06674 0.07003 0.07298 Eigenvalues --- 0.07891 0.10211 0.10572 0.13519 0.14848 Eigenvalues --- 0.15552 0.16945 0.18541 0.39788 0.39809 Eigenvalues --- 0.39992 0.40010 0.40040 0.40398 0.40512 Eigenvalues --- 0.40574 0.40683 0.40863 0.42341 0.49697 Eigenvalues --- 0.50108 0.56838 Eigenvectors required to have negative eigenvalues: R4 R7 D34 D5 D42 1 -0.58175 -0.57265 -0.18292 0.17697 0.16819 D37 D1 R3 D39 D8 1 -0.16448 -0.15658 0.14964 0.14952 0.12288 RFO step: Lambda0=2.654240812D-06 Lambda=-5.78653044D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00491957 RMS(Int)= 0.00002854 Iteration 2 RMS(Cart)= 0.00002722 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02871 0.00013 0.00000 0.00029 0.00029 2.02900 R2 2.02322 0.00009 0.00000 0.00029 0.00029 2.02351 R3 2.60139 -0.00111 0.00000 -0.00221 -0.00221 2.59918 R4 4.17420 0.00027 0.00000 0.00054 0.00054 4.17474 R5 2.02297 0.00012 0.00000 0.00037 0.00037 2.02334 R6 2.02890 0.00011 0.00000 0.00021 0.00021 2.02912 R7 4.17859 0.00059 0.00000 0.00328 0.00329 4.18188 R8 2.03080 -0.00011 0.00000 -0.00015 -0.00015 2.03064 R9 2.63377 0.00084 0.00000 0.00180 0.00180 2.63557 R10 2.58848 -0.00023 0.00000 0.00022 0.00022 2.58870 R11 2.03072 -0.00013 0.00000 -0.00019 -0.00019 2.03053 R12 2.58887 -0.00027 0.00000 -0.00026 -0.00026 2.58861 R13 2.02986 0.00006 0.00000 0.00030 0.00030 2.03016 R14 2.02359 -0.00016 0.00000 -0.00022 -0.00022 2.02337 R15 2.02373 -0.00015 0.00000 -0.00031 -0.00031 2.02342 R16 2.03021 0.00002 0.00000 -0.00017 -0.00017 2.03004 A1 2.01070 0.00005 0.00000 -0.00079 -0.00079 2.00991 A2 2.08781 0.00010 0.00000 0.00392 0.00391 2.09172 A3 1.57998 -0.00006 0.00000 0.00325 0.00323 1.58322 A4 2.09756 -0.00024 0.00000 -0.00435 -0.00435 2.09321 A5 1.60796 -0.00013 0.00000 -0.00275 -0.00275 1.60522 A6 1.90260 0.00038 0.00000 0.00222 0.00222 1.90482 A7 2.10103 -0.00028 0.00000 -0.00595 -0.00596 2.09507 A8 2.08584 0.00007 0.00000 0.00397 0.00395 2.08979 A9 1.90605 0.00007 0.00000 -0.00002 -0.00003 1.90602 A10 2.01014 0.00009 0.00000 0.00029 0.00030 2.01044 A11 1.59827 0.00000 0.00000 -0.00494 -0.00496 1.59331 A12 1.58370 0.00024 0.00000 0.00923 0.00920 1.59291 A13 2.06359 0.00003 0.00000 -0.00083 -0.00083 2.06276 A14 2.07530 -0.00006 0.00000 -0.00050 -0.00050 2.07479 A15 2.12073 0.00001 0.00000 0.00118 0.00118 2.12191 A16 2.06464 -0.00002 0.00000 -0.00106 -0.00106 2.06359 A17 2.11948 0.00015 0.00000 0.00137 0.00137 2.12086 A18 2.07593 -0.00015 0.00000 -0.00054 -0.00054 2.07539 A19 1.77694 -0.00025 0.00000 -0.00159 -0.00159 1.77535 A20 1.80535 0.00014 0.00000 -0.00062 -0.00062 1.80473 A21 1.49063 0.00031 0.00000 0.00704 0.00703 1.49766 A22 2.09404 -0.00004 0.00000 -0.00111 -0.00112 2.09292 A23 2.10939 0.00002 0.00000 0.00030 0.00030 2.10968 A24 2.00191 -0.00004 0.00000 -0.00098 -0.00099 2.00093 A25 1.77178 -0.00028 0.00000 -0.00133 -0.00133 1.77045 A26 1.50049 0.00005 0.00000 -0.00130 -0.00131 1.49919 A27 1.80418 0.00021 0.00000 0.00302 0.00302 1.80720 A28 2.11106 -0.00008 0.00000 -0.00378 -0.00378 2.10728 A29 2.09348 0.00002 0.00000 0.00161 0.00161 2.09509 A30 1.99967 0.00008 0.00000 0.00186 0.00186 2.00152 D1 2.66739 -0.00010 0.00000 0.00583 0.00582 2.67321 D2 -0.01939 0.00018 0.00000 0.00996 0.00997 -0.00943 D3 -1.80473 -0.00019 0.00000 -0.00341 -0.00342 -1.80815 D4 -0.01722 0.00011 0.00000 0.00905 0.00904 -0.00817 D5 -2.70400 0.00040 0.00000 0.01318 0.01319 -2.69081 D6 1.79384 0.00002 0.00000 -0.00020 -0.00020 1.79365 D7 -1.83640 0.00013 0.00000 0.01318 0.01317 -1.82323 D8 1.76000 0.00041 0.00000 0.01731 0.01732 1.77732 D9 -0.02534 0.00003 0.00000 0.00393 0.00393 -0.02141 D10 3.02902 0.00005 0.00000 0.00172 0.00172 3.03074 D11 0.92085 0.00013 0.00000 0.00588 0.00588 0.92673 D12 -1.07432 0.00004 0.00000 0.00417 0.00418 -1.07014 D13 -1.24275 0.00009 0.00000 0.00100 0.00100 -1.24175 D14 2.93227 0.00018 0.00000 0.00516 0.00516 2.93743 D15 0.93711 0.00008 0.00000 0.00345 0.00345 0.94056 D16 0.90435 -0.00012 0.00000 -0.00435 -0.00435 0.89999 D17 -1.20382 -0.00003 0.00000 -0.00019 -0.00019 -1.20401 D18 3.08420 -0.00013 0.00000 -0.00189 -0.00190 3.08230 D19 -0.85911 0.00000 0.00000 -0.00200 -0.00200 -0.86111 D20 -3.04231 0.00010 0.00000 0.00020 0.00020 -3.04211 D21 1.24561 0.00007 0.00000 -0.00037 -0.00037 1.24524 D22 1.28846 -0.00029 0.00000 -0.01064 -0.01063 1.27783 D23 -0.89474 -0.00019 0.00000 -0.00844 -0.00843 -0.90317 D24 -2.89001 -0.00022 0.00000 -0.00900 -0.00900 -2.89901 D25 -2.98398 -0.00019 0.00000 -0.01015 -0.01016 -2.99413 D26 1.11600 -0.00009 0.00000 -0.00795 -0.00795 1.10805 D27 -0.87926 -0.00012 0.00000 -0.00852 -0.00852 -0.88779 D28 -0.00654 0.00007 0.00000 0.00347 0.00347 -0.00307 D29 2.90317 -0.00006 0.00000 0.00228 0.00229 2.90546 D30 -2.91398 0.00013 0.00000 0.00428 0.00428 -2.90970 D31 -0.00426 0.00000 0.00000 0.00309 0.00309 -0.00117 D32 -1.88263 -0.00005 0.00000 -0.00141 -0.00141 -1.88403 D33 0.09396 -0.00008 0.00000 -0.00385 -0.00385 0.09011 D34 2.80012 -0.00027 0.00000 -0.00886 -0.00886 2.79125 D35 1.02328 -0.00010 0.00000 -0.00226 -0.00226 1.02103 D36 2.99987 -0.00013 0.00000 -0.00471 -0.00470 2.99517 D37 -0.57716 -0.00032 0.00000 -0.00972 -0.00972 -0.58687 D38 -1.02807 0.00015 0.00000 -0.00040 -0.00040 -1.02847 D39 0.58134 0.00003 0.00000 -0.00360 -0.00360 0.57774 D40 -2.99925 0.00008 0.00000 -0.00396 -0.00396 -3.00321 D41 1.88018 0.00003 0.00000 -0.00166 -0.00166 1.87852 D42 -2.79359 -0.00009 0.00000 -0.00486 -0.00486 -2.79845 D43 -0.09099 -0.00004 0.00000 -0.00522 -0.00522 -0.09621 Item Value Threshold Converged? Maximum Force 0.001113 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.025715 0.001800 NO RMS Displacement 0.004918 0.001200 NO Predicted change in Energy=-2.766818D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.219589 0.906664 1.906621 2 1 0 3.056090 0.234357 1.873357 3 1 0 2.470582 1.947291 1.880223 4 6 0 1.037078 0.500214 2.479568 5 1 0 0.371635 1.222849 2.905467 6 1 0 0.953965 -0.491330 2.883174 7 6 0 -0.334020 1.137785 0.088138 8 1 0 -1.149510 1.837545 0.084726 9 6 0 0.872277 1.529096 -0.492260 10 1 0 0.934780 2.512425 -0.920897 11 6 0 -0.420046 0.025508 0.883128 12 1 0 -1.325469 -0.177294 1.424640 13 1 0 0.188213 -0.834734 0.692198 14 6 0 2.026628 0.819195 -0.292373 15 1 0 2.000978 -0.244324 -0.170857 16 1 0 2.964650 1.208102 -0.642911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073702 0.000000 3 H 1.070793 1.810251 0.000000 4 C 1.375428 2.124754 2.123248 0.000000 5 H 2.124288 3.041162 2.445715 1.070704 0.000000 6 H 2.123640 2.442392 3.041860 1.073762 1.810529 7 C 3.143441 3.936500 3.425297 2.829371 2.905603 8 H 3.941658 4.843189 4.042390 3.507832 3.263175 9 C 2.820869 3.470091 2.891045 3.149209 3.448040 10 H 3.496293 4.182990 3.244123 3.952546 4.076911 11 C 2.965072 3.620455 3.611534 2.212956 2.479968 12 H 3.738277 4.423671 4.373948 2.674606 2.652058 13 H 2.938330 3.280672 3.789495 2.386911 3.027515 14 C 2.209177 2.468241 2.487945 2.960509 3.623275 15 H 2.385054 2.349725 3.038196 2.916880 3.777714 16 H 2.673219 2.699657 2.675203 3.737180 4.394876 6 7 8 9 10 6 H 0.000000 7 C 3.482118 0.000000 8 H 4.204708 1.074569 0.000000 9 C 3.934762 1.394682 2.125012 0.000000 10 H 4.847048 2.125474 2.410603 1.074510 0.000000 11 C 2.480970 1.369880 2.110223 2.413000 3.357799 12 H 2.724291 2.121000 2.426089 3.378811 4.224318 13 H 2.346205 2.128015 3.049524 2.731040 3.789843 14 C 3.598914 2.412250 3.356649 1.369833 2.110498 15 H 3.237955 2.725715 3.784848 2.126566 3.049427 16 H 4.400478 3.379439 4.225159 2.122207 2.428767 11 12 13 14 15 11 C 0.000000 12 H 1.074316 0.000000 13 H 1.070724 1.805528 0.000000 14 C 2.828066 3.895854 2.661697 0.000000 15 H 2.654252 3.689899 2.092742 1.070745 0.000000 16 H 3.896601 4.959760 3.696526 1.074249 1.805835 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 1.527800 -0.687278 -0.238007 2 1 0 2.036351 -1.232593 0.534549 3 1 0 1.414354 -1.210510 -1.165345 4 6 0 1.533333 0.688049 -0.222213 5 1 0 1.431847 1.234979 -1.137076 6 1 0 2.039398 1.209565 0.568283 7 6 0 -1.295164 0.694443 -0.292234 8 1 0 -1.830549 1.198535 -1.075785 9 6 0 -1.292601 -0.700230 -0.287763 10 1 0 -1.828249 -1.212046 -1.066028 11 6 0 -0.431714 1.415857 0.489166 12 1 0 -0.361648 2.480979 0.367674 13 1 0 -0.129005 1.055300 1.450839 14 6 0 -0.425071 -1.412188 0.497698 15 1 0 -0.117828 -1.037411 1.452496 16 1 0 -0.354164 -2.478722 0.390513 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4419057 3.6227975 2.3523557 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5100337736 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000214 0.000031 -0.000742 Ang= 0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603197279 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047755 -0.000012668 0.000390028 2 1 -0.000060741 -0.000093090 0.000034509 3 1 0.000075628 -0.000001418 -0.000034158 4 6 0.000179481 0.000204790 0.000132890 5 1 0.000077343 0.000079890 0.000048769 6 1 -0.000085932 -0.000009528 -0.000025649 7 6 -0.000167749 0.000020896 0.000448319 8 1 0.000007530 -0.000040655 0.000019629 9 6 0.000295396 -0.000016245 -0.000202748 10 1 0.000006863 -0.000027912 -0.000020213 11 6 -0.000161460 -0.000019523 -0.000581798 12 1 0.000021899 -0.000060384 -0.000020896 13 1 0.000222979 0.000050324 0.000039188 14 6 -0.000584723 -0.000151830 -0.000322732 15 1 0.000133864 -0.000045097 -0.000015587 16 1 -0.000008132 0.000122448 0.000110449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000584723 RMS 0.000182064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000303617 RMS 0.000088799 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 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 --- -0.06817 0.00251 0.01197 0.01384 0.01725 Eigenvalues --- 0.02161 0.02212 0.02329 0.02913 0.03770 Eigenvalues --- 0.03983 0.04071 0.04566 0.04894 0.05486 Eigenvalues --- 0.05780 0.06436 0.06651 0.07018 0.07283 Eigenvalues --- 0.07830 0.10242 0.10583 0.13545 0.14945 Eigenvalues --- 0.15558 0.17176 0.18554 0.39806 0.39820 Eigenvalues --- 0.39992 0.40011 0.40046 0.40399 0.40523 Eigenvalues --- 0.40574 0.40683 0.40867 0.42451 0.49708 Eigenvalues --- 0.50189 0.56943 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D42 D39 1 0.58746 0.57808 0.18327 -0.17812 -0.16497 D5 D34 R3 D37 A26 1 -0.15995 0.15225 -0.15043 0.13681 -0.11293 RFO step: Lambda0=2.444562385D-06 Lambda=-2.15867435D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00873009 RMS(Int)= 0.00003953 Iteration 2 RMS(Cart)= 0.00004826 RMS(Int)= 0.00001293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02900 0.00001 0.00000 0.00002 0.00002 2.02902 R2 2.02351 0.00002 0.00000 -0.00014 -0.00014 2.02337 R3 2.59918 -0.00016 0.00000 0.00140 0.00139 2.60057 R4 4.17474 0.00030 0.00000 0.00213 0.00213 4.17687 R5 2.02334 0.00003 0.00000 0.00001 0.00001 2.02334 R6 2.02912 0.00001 0.00000 -0.00014 -0.00014 2.02898 R7 4.18188 0.00027 0.00000 -0.00712 -0.00713 4.17475 R8 2.03064 -0.00003 0.00000 -0.00011 -0.00011 2.03053 R9 2.63557 0.00004 0.00000 -0.00152 -0.00152 2.63405 R10 2.58870 -0.00026 0.00000 0.00070 0.00071 2.58941 R11 2.03053 -0.00002 0.00000 -0.00004 -0.00004 2.03049 R12 2.58861 -0.00025 0.00000 0.00084 0.00083 2.58944 R13 2.03016 -0.00002 0.00000 -0.00012 -0.00012 2.03005 R14 2.02337 0.00008 0.00000 0.00027 0.00027 2.02364 R15 2.02342 0.00004 0.00000 0.00022 0.00022 2.02364 R16 2.03004 0.00000 0.00000 0.00007 0.00007 2.03011 A1 2.00991 0.00001 0.00000 0.00001 0.00000 2.00992 A2 2.09172 -0.00006 0.00000 -0.00121 -0.00120 2.09052 A3 1.58322 0.00007 0.00000 0.00640 0.00642 1.58963 A4 2.09321 0.00007 0.00000 0.00006 0.00006 2.09327 A5 1.60522 0.00003 0.00000 -0.00201 -0.00198 1.60324 A6 1.90482 -0.00012 0.00000 -0.00158 -0.00164 1.90318 A7 2.09507 0.00003 0.00000 -0.00138 -0.00137 2.09370 A8 2.08979 -0.00003 0.00000 0.00118 0.00118 2.09097 A9 1.90602 -0.00007 0.00000 -0.00103 -0.00109 1.90493 A10 2.01044 0.00000 0.00000 -0.00038 -0.00038 2.01006 A11 1.59331 0.00010 0.00000 0.00481 0.00483 1.59813 A12 1.59291 -0.00004 0.00000 -0.00244 -0.00241 1.59050 A13 2.06276 0.00009 0.00000 0.00178 0.00177 2.06454 A14 2.07479 0.00001 0.00000 0.00092 0.00092 2.07571 A15 2.12191 -0.00009 0.00000 -0.00278 -0.00278 2.11913 A16 2.06359 0.00009 0.00000 0.00117 0.00117 2.06475 A17 2.12086 -0.00015 0.00000 -0.00216 -0.00217 2.11869 A18 2.07539 0.00006 0.00000 0.00073 0.00073 2.07612 A19 1.77535 0.00011 0.00000 -0.00035 -0.00039 1.77497 A20 1.80473 -0.00006 0.00000 0.00011 0.00014 1.80486 A21 1.49766 -0.00010 0.00000 0.00025 0.00025 1.49791 A22 2.09292 -0.00006 0.00000 0.00159 0.00159 2.09451 A23 2.10968 0.00005 0.00000 -0.00060 -0.00059 2.10909 A24 2.00093 0.00003 0.00000 -0.00111 -0.00111 1.99982 A25 1.77045 0.00016 0.00000 0.00303 0.00302 1.77347 A26 1.49919 -0.00002 0.00000 -0.00122 -0.00123 1.49796 A27 1.80720 -0.00016 0.00000 -0.00029 -0.00028 1.80692 A28 2.10728 0.00009 0.00000 0.00158 0.00157 2.10885 A29 2.09509 -0.00007 0.00000 -0.00035 -0.00035 2.09474 A30 2.00152 -0.00001 0.00000 -0.00195 -0.00195 1.99958 D1 2.67321 -0.00002 0.00000 0.00618 0.00619 2.67941 D2 -0.00943 -0.00002 0.00000 0.00769 0.00769 -0.00174 D3 -1.80815 0.00008 0.00000 0.01085 0.01085 -1.79730 D4 -0.00817 -0.00005 0.00000 0.00898 0.00898 0.00080 D5 -2.69081 -0.00006 0.00000 0.01049 0.01047 -2.68034 D6 1.79365 0.00005 0.00000 0.01365 0.01363 1.80728 D7 -1.82323 -0.00004 0.00000 0.01255 0.01254 -1.81069 D8 1.77732 -0.00005 0.00000 0.01406 0.01404 1.79136 D9 -0.02141 0.00006 0.00000 0.01722 0.01720 -0.00421 D10 3.03074 0.00000 0.00000 -0.01156 -0.01157 3.01917 D11 0.92673 -0.00008 0.00000 -0.01305 -0.01305 0.91369 D12 -1.07014 -0.00007 0.00000 -0.01075 -0.01075 -1.08089 D13 -1.24175 0.00001 0.00000 -0.01134 -0.01134 -1.25309 D14 2.93743 -0.00007 0.00000 -0.01282 -0.01282 2.92461 D15 0.94056 -0.00006 0.00000 -0.01052 -0.01053 0.93003 D16 0.89999 0.00007 0.00000 -0.01256 -0.01256 0.88743 D17 -1.20401 -0.00002 0.00000 -0.01405 -0.01404 -1.21806 D18 3.08230 0.00000 0.00000 -0.01175 -0.01175 3.07055 D19 -0.86111 -0.00015 0.00000 -0.01849 -0.01850 -0.87961 D20 -3.04211 -0.00010 0.00000 -0.02015 -0.02016 -3.06227 D21 1.24524 -0.00011 0.00000 -0.01907 -0.01907 1.22617 D22 1.27783 -0.00009 0.00000 -0.01819 -0.01820 1.25964 D23 -0.90317 -0.00004 0.00000 -0.01985 -0.01985 -0.92302 D24 -2.89901 -0.00005 0.00000 -0.01877 -0.01877 -2.91778 D25 -2.99413 -0.00009 0.00000 -0.01849 -0.01850 -3.01263 D26 1.10805 -0.00004 0.00000 -0.02015 -0.02015 1.08790 D27 -0.88779 -0.00005 0.00000 -0.01907 -0.01907 -0.90686 D28 -0.00307 0.00003 0.00000 0.00258 0.00258 -0.00049 D29 2.90546 0.00004 0.00000 0.00136 0.00135 2.90681 D30 -2.90970 -0.00004 0.00000 0.00285 0.00286 -2.90684 D31 -0.00117 -0.00003 0.00000 0.00163 0.00164 0.00047 D32 -1.88403 0.00002 0.00000 0.00530 0.00529 -1.87874 D33 0.09011 0.00000 0.00000 0.00594 0.00593 0.09605 D34 2.79125 0.00007 0.00000 0.00536 0.00536 2.79662 D35 1.02103 0.00010 0.00000 0.00514 0.00512 1.02614 D36 2.99517 0.00008 0.00000 0.00577 0.00576 3.00093 D37 -0.58687 0.00015 0.00000 0.00519 0.00519 -0.58169 D38 -1.02847 -0.00007 0.00000 0.00034 0.00036 -1.02811 D39 0.57774 0.00002 0.00000 0.00108 0.00108 0.57882 D40 -3.00321 0.00004 0.00000 -0.00130 -0.00129 -3.00450 D41 1.87852 -0.00006 0.00000 -0.00083 -0.00082 1.87771 D42 -2.79845 0.00003 0.00000 -0.00009 -0.00009 -2.79855 D43 -0.09621 0.00006 0.00000 -0.00247 -0.00247 -0.09868 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.029028 0.001800 NO RMS Displacement 0.008735 0.001200 NO Predicted change in Energy=-9.645655D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221581 0.900429 1.906880 2 1 0 3.050802 0.218996 1.876922 3 1 0 2.484015 1.938171 1.881094 4 6 0 1.033576 0.506514 2.478984 5 1 0 0.372862 1.238095 2.896908 6 1 0 0.941162 -0.480628 2.891074 7 6 0 -0.335438 1.137146 0.088643 8 1 0 -1.153757 1.833514 0.087706 9 6 0 0.868756 1.532133 -0.491705 10 1 0 0.930385 2.516883 -0.917147 11 6 0 -0.414302 0.022764 0.882073 12 1 0 -1.318606 -0.189657 1.421643 13 1 0 0.201472 -0.832179 0.690630 14 6 0 2.023625 0.821852 -0.293137 15 1 0 1.999990 -0.242182 -0.174719 16 1 0 2.961295 1.211499 -0.643911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073711 0.000000 3 H 1.070722 1.810200 0.000000 4 C 1.376164 2.124699 2.123885 0.000000 5 H 2.124132 3.041430 2.445189 1.070707 0.000000 6 H 2.124954 2.443063 3.041552 1.073689 1.810250 7 C 3.146485 3.937964 3.435671 2.825885 2.897970 8 H 3.946258 4.846265 4.057164 3.501937 3.252184 9 C 2.825313 3.477938 2.898983 3.147071 3.437305 10 H 3.500748 4.193242 3.252511 3.947903 4.061175 11 C 2.961150 3.610427 3.614841 2.209183 2.481172 12 H 3.735862 4.412030 4.381629 2.671214 2.660065 13 H 2.926096 3.260513 3.781805 2.383843 3.030358 14 C 2.210302 2.475417 2.487049 2.960455 3.615890 15 H 2.384892 2.350771 3.035553 2.921753 3.778049 16 H 2.674037 2.710660 2.670487 3.737055 4.386124 6 7 8 9 10 6 H 0.000000 7 C 3.478580 0.000000 8 H 4.195570 1.074512 0.000000 9 C 3.936959 1.393880 2.125348 0.000000 10 H 4.846415 2.125464 2.412544 1.074491 0.000000 11 C 2.475231 1.370255 2.111073 2.410747 3.356488 12 H 2.711170 2.122243 2.428947 3.377871 4.225312 13 H 2.347910 2.128121 3.050587 2.726382 3.785826 14 C 3.606574 2.410465 3.356226 1.370274 2.111325 15 H 3.252239 2.725091 3.784639 2.127995 3.050851 16 H 4.409121 3.377959 4.225614 2.122426 2.429666 11 12 13 14 15 11 C 0.000000 12 H 1.074254 0.000000 13 H 1.070867 1.804951 0.000000 14 C 2.821905 3.890260 2.650256 0.000000 15 H 2.648738 3.682961 2.081248 1.070863 0.000000 16 H 3.890550 4.954523 3.684324 1.074287 1.804837 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 1.529676 -0.689129 -0.232369 2 1 0 2.039117 -1.224855 0.546298 3 1 0 1.421798 -1.220962 -1.155386 4 6 0 1.530939 0.687031 -0.228813 5 1 0 1.423332 1.224218 -1.148739 6 1 0 2.039862 1.218199 0.553278 7 6 0 -1.294239 0.697384 -0.291137 8 1 0 -1.827910 1.206609 -1.072457 9 6 0 -1.295028 -0.696496 -0.290578 10 1 0 -1.829587 -1.205935 -1.071123 11 6 0 -0.427089 1.411474 0.493544 12 1 0 -0.354985 2.477476 0.381907 13 1 0 -0.122322 1.042269 1.451437 14 6 0 -0.428807 -1.410430 0.495303 15 1 0 -0.122294 -1.038979 1.451766 16 1 0 -0.359722 -2.477042 0.387322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4498250 3.6209456 2.3548905 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5612900400 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000258 -0.000127 0.000713 Ang= -0.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603203268 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000308295 -0.000080128 0.000088196 2 1 -0.000011786 -0.000075593 -0.000070747 3 1 0.000027044 0.000056780 -0.000088425 4 6 0.000033545 0.000306339 -0.000232868 5 1 0.000073590 0.000047620 0.000178000 6 1 0.000035910 -0.000066739 -0.000040021 7 6 -0.000340663 -0.000178698 0.000627543 8 1 -0.000047012 -0.000109198 -0.000080067 9 6 0.000700106 -0.000062971 0.000062399 10 1 0.000026073 -0.000108473 -0.000143949 11 6 -0.000089939 -0.000210545 -0.000063588 12 1 -0.000056479 0.000129704 0.000026973 13 1 -0.000096331 0.000069227 -0.000140406 14 6 0.000144607 -0.000005417 -0.000122311 15 1 -0.000071322 0.000080058 -0.000136566 16 1 -0.000019050 0.000208035 0.000135837 ------------------------------------------------------------------- Cartesian Forces: Max 0.000700106 RMS 0.000185990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000691291 RMS 0.000119966 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 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 --- -0.06796 0.00133 0.01146 0.01408 0.01714 Eigenvalues --- 0.02034 0.02228 0.02381 0.02921 0.03831 Eigenvalues --- 0.04011 0.04160 0.04557 0.04681 0.05478 Eigenvalues --- 0.05801 0.06477 0.06581 0.06995 0.07286 Eigenvalues --- 0.07854 0.10242 0.10571 0.13548 0.14971 Eigenvalues --- 0.15556 0.17249 0.18558 0.39806 0.39820 Eigenvalues --- 0.39992 0.40011 0.40036 0.40400 0.40503 Eigenvalues --- 0.40574 0.40683 0.40849 0.42352 0.49694 Eigenvalues --- 0.50098 0.57007 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 D39 1 -0.58868 -0.57123 -0.19430 0.17006 0.16486 D42 R3 D37 D34 D3 1 0.16370 0.14996 -0.13546 -0.13408 -0.11578 RFO step: Lambda0=2.757373882D-08 Lambda=-2.35352477D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00955564 RMS(Int)= 0.00005019 Iteration 2 RMS(Cart)= 0.00006322 RMS(Int)= 0.00001646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02902 0.00004 0.00000 0.00004 0.00004 2.02905 R2 2.02337 0.00006 0.00000 0.00010 0.00010 2.02348 R3 2.60057 -0.00015 0.00000 -0.00039 -0.00040 2.60017 R4 4.17687 -0.00016 0.00000 -0.00352 -0.00353 4.17333 R5 2.02334 0.00006 0.00000 0.00020 0.00020 2.02354 R6 2.02898 0.00004 0.00000 0.00015 0.00015 2.02913 R7 4.17475 0.00005 0.00000 0.00782 0.00782 4.18257 R8 2.03053 -0.00003 0.00000 -0.00008 -0.00008 2.03046 R9 2.63405 0.00069 0.00000 0.00146 0.00147 2.63552 R10 2.58941 -0.00023 0.00000 -0.00006 -0.00006 2.58935 R11 2.03049 -0.00004 0.00000 0.00004 0.00004 2.03053 R12 2.58944 -0.00031 0.00000 0.00046 0.00048 2.58992 R13 2.03005 0.00004 0.00000 0.00001 0.00001 2.03006 R14 2.02364 -0.00009 0.00000 -0.00045 -0.00045 2.02320 R15 2.02364 -0.00009 0.00000 -0.00029 -0.00029 2.02335 R16 2.03011 0.00001 0.00000 0.00011 0.00011 2.03022 A1 2.00992 0.00002 0.00000 -0.00094 -0.00095 2.00896 A2 2.09052 0.00002 0.00000 0.00011 0.00011 2.09063 A3 1.58963 -0.00015 0.00000 -0.00026 -0.00022 1.58941 A4 2.09327 -0.00003 0.00000 0.00166 0.00168 2.09495 A5 1.60324 -0.00011 0.00000 -0.00821 -0.00819 1.59505 A6 1.90318 0.00023 0.00000 0.00594 0.00586 1.90904 A7 2.09370 -0.00005 0.00000 -0.00023 -0.00024 2.09346 A8 2.09097 -0.00001 0.00000 -0.00080 -0.00080 2.09017 A9 1.90493 0.00006 0.00000 -0.00237 -0.00244 1.90249 A10 2.01006 0.00002 0.00000 0.00042 0.00042 2.01048 A11 1.59813 0.00009 0.00000 0.00847 0.00851 1.60665 A12 1.59050 -0.00005 0.00000 -0.00443 -0.00442 1.58608 A13 2.06454 -0.00001 0.00000 -0.00060 -0.00060 2.06394 A14 2.07571 -0.00008 0.00000 -0.00056 -0.00056 2.07515 A15 2.11913 0.00010 0.00000 0.00259 0.00256 2.12169 A16 2.06475 -0.00002 0.00000 -0.00143 -0.00143 2.06332 A17 2.11869 0.00014 0.00000 0.00338 0.00337 2.12205 A18 2.07612 -0.00011 0.00000 -0.00125 -0.00124 2.07488 A19 1.77497 -0.00029 0.00000 -0.00633 -0.00634 1.76863 A20 1.80486 0.00012 0.00000 0.00288 0.00288 1.80774 A21 1.49791 0.00018 0.00000 0.00275 0.00274 1.50065 A22 2.09451 0.00003 0.00000 -0.00109 -0.00107 2.09344 A23 2.10909 -0.00007 0.00000 -0.00118 -0.00119 2.10790 A24 1.99982 0.00004 0.00000 0.00287 0.00287 2.00268 A25 1.77347 -0.00027 0.00000 0.00041 0.00037 1.77384 A26 1.49796 0.00015 0.00000 0.00408 0.00409 1.50206 A27 1.80692 0.00006 0.00000 -0.00232 -0.00231 1.80461 A28 2.10885 -0.00008 0.00000 -0.00050 -0.00050 2.10835 A29 2.09474 0.00006 0.00000 -0.00265 -0.00265 2.09209 A30 1.99958 0.00005 0.00000 0.00249 0.00249 2.00207 D1 2.67941 -0.00007 0.00000 0.00614 0.00616 2.68556 D2 -0.00174 0.00002 0.00000 0.00754 0.00754 0.00581 D3 -1.79730 0.00005 0.00000 0.01506 0.01508 -1.78223 D4 0.00080 -0.00009 0.00000 0.00435 0.00435 0.00516 D5 -2.68034 -0.00001 0.00000 0.00576 0.00574 -2.67460 D6 1.80728 0.00003 0.00000 0.01327 0.01327 1.82055 D7 -1.81069 -0.00009 0.00000 0.00981 0.00984 -1.80085 D8 1.79136 0.00000 0.00000 0.01122 0.01123 1.80258 D9 -0.00421 0.00003 0.00000 0.01873 0.01876 0.01455 D10 3.01917 -0.00006 0.00000 -0.01834 -0.01833 3.00084 D11 0.91369 0.00001 0.00000 -0.01864 -0.01864 0.89505 D12 -1.08089 -0.00008 0.00000 -0.02208 -0.02208 -1.10297 D13 -1.25309 -0.00005 0.00000 -0.01958 -0.01958 -1.27267 D14 2.92461 0.00001 0.00000 -0.01989 -0.01988 2.90473 D15 0.93003 -0.00008 0.00000 -0.02333 -0.02332 0.90671 D16 0.88743 -0.00008 0.00000 -0.01976 -0.01977 0.86766 D17 -1.21806 -0.00001 0.00000 -0.02007 -0.02008 -1.23814 D18 3.07055 -0.00010 0.00000 -0.02351 -0.02352 3.04703 D19 -0.87961 0.00002 0.00000 -0.01443 -0.01440 -0.89401 D20 -3.06227 0.00006 0.00000 -0.01167 -0.01165 -3.07392 D21 1.22617 -0.00003 0.00000 -0.01533 -0.01532 1.21085 D22 1.25964 0.00001 0.00000 -0.01165 -0.01162 1.24801 D23 -0.92302 0.00006 0.00000 -0.00889 -0.00888 -0.93190 D24 -2.91778 -0.00003 0.00000 -0.01255 -0.01254 -2.93032 D25 -3.01263 0.00004 0.00000 -0.01111 -0.01110 -3.02373 D26 1.08790 0.00008 0.00000 -0.00835 -0.00835 1.07955 D27 -0.90686 -0.00001 0.00000 -0.01201 -0.01202 -0.91888 D28 -0.00049 0.00001 0.00000 0.00261 0.00261 0.00212 D29 2.90681 0.00002 0.00000 0.00582 0.00582 2.91263 D30 -2.90684 -0.00003 0.00000 -0.00423 -0.00423 -2.91107 D31 0.00047 -0.00002 0.00000 -0.00101 -0.00102 -0.00055 D32 -1.87874 -0.00005 0.00000 -0.00500 -0.00501 -1.88375 D33 0.09605 -0.00009 0.00000 -0.00645 -0.00645 0.08960 D34 2.79662 -0.00007 0.00000 -0.00416 -0.00416 2.79246 D35 1.02614 0.00000 0.00000 0.00188 0.00187 1.02801 D36 3.00093 -0.00005 0.00000 0.00042 0.00043 3.00136 D37 -0.58169 -0.00002 0.00000 0.00272 0.00272 -0.57897 D38 -1.02811 0.00005 0.00000 0.00514 0.00514 -1.02297 D39 0.57882 0.00004 0.00000 0.01011 0.01010 0.58892 D40 -3.00450 0.00014 0.00000 0.00899 0.00900 -2.99549 D41 1.87771 0.00007 0.00000 0.00835 0.00836 1.88606 D42 -2.79855 0.00006 0.00000 0.01332 0.01332 -2.78523 D43 -0.09868 0.00017 0.00000 0.01221 0.01222 -0.08646 Item Value Threshold Converged? Maximum Force 0.000691 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.032888 0.001800 NO RMS Displacement 0.009549 0.001200 NO Predicted change in Energy=-1.184037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.222353 0.893035 1.905795 2 1 0 3.043188 0.201593 1.873660 3 1 0 2.498133 1.927274 1.876481 4 6 0 1.031489 0.513929 2.481434 5 1 0 0.378461 1.254480 2.895893 6 1 0 0.931284 -0.469707 2.900239 7 6 0 -0.336073 1.133078 0.090859 8 1 0 -1.157438 1.825766 0.085138 9 6 0 0.868079 1.532010 -0.488748 10 1 0 0.925032 2.516570 -0.915333 11 6 0 -0.416169 0.017535 0.882478 12 1 0 -1.321968 -0.195011 1.419498 13 1 0 0.202130 -0.835353 0.691326 14 6 0 2.027149 0.827320 -0.293011 15 1 0 2.009688 -0.237864 -0.185761 16 1 0 2.962079 1.228696 -0.638009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073729 0.000000 3 H 1.070777 1.809715 0.000000 4 C 1.375951 2.124588 2.124749 0.000000 5 H 2.123883 3.042089 2.446398 1.070813 0.000000 6 H 2.124346 2.442262 3.041153 1.073768 1.810651 7 C 3.145974 3.932613 3.442661 2.822839 2.897156 8 H 3.950666 4.845823 4.072151 3.500650 3.253566 9 C 2.824214 3.475929 2.899590 3.144070 3.431115 10 H 3.503950 4.198116 3.258242 3.944608 4.051796 11 C 2.962344 3.603258 3.623300 2.213320 2.493053 12 H 3.739324 4.406602 4.393871 2.677511 2.678101 13 H 2.922937 3.247273 3.782635 2.390164 3.042797 14 C 2.208432 2.473526 2.477584 2.964305 3.615212 15 H 2.387208 2.345732 3.029726 2.938706 3.792702 16 H 2.670356 2.714774 2.650645 3.737512 4.377695 6 7 8 9 10 6 H 0.000000 7 C 3.473863 0.000000 8 H 4.190077 1.074472 0.000000 9 C 3.936509 1.394659 2.125643 0.000000 10 H 4.845253 2.125290 2.411397 1.074511 0.000000 11 C 2.474752 1.370223 2.110670 2.413129 3.357993 12 H 2.710202 2.121577 2.427164 3.379396 4.225295 13 H 2.354711 2.127191 3.049170 2.727723 3.786730 14 C 3.616635 2.413641 3.358793 1.370528 2.110808 15 H 3.277210 2.731042 3.789808 2.127799 3.048878 16 H 4.419038 3.379082 4.224909 2.121111 2.425920 11 12 13 14 15 11 C 0.000000 12 H 1.074261 0.000000 13 H 1.070631 1.806418 0.000000 14 C 2.829723 3.898004 2.657837 0.000000 15 H 2.662921 3.698463 2.096078 1.070712 0.000000 16 H 3.897609 4.961183 3.693880 1.074346 1.806204 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 1.532429 -0.683559 -0.223732 2 1 0 2.039257 -1.208058 0.564254 3 1 0 1.431147 -1.228124 -1.140113 4 6 0 1.527656 0.692327 -0.236171 5 1 0 1.417816 1.218135 -1.162508 6 1 0 2.035475 1.234076 0.539461 7 6 0 -1.294678 0.694953 -0.289485 8 1 0 -1.834315 1.203710 -1.066948 9 6 0 -1.290907 -0.699699 -0.292287 10 1 0 -1.826344 -1.207665 -1.073217 11 6 0 -0.432439 1.412947 0.496986 12 1 0 -0.366753 2.479401 0.385635 13 1 0 -0.126065 1.042533 1.453636 14 6 0 -0.424355 -1.416758 0.490823 15 1 0 -0.126134 -1.053545 1.452885 16 1 0 -0.350318 -2.481730 0.370110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4376381 3.6245374 2.3524638 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.4810243426 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000042 0.000280 -0.001671 Ang= -0.19 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603194492 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072498 0.000197468 0.000096572 2 1 -0.000019925 -0.000086812 0.000137272 3 1 -0.000098584 0.000036698 0.000209787 4 6 0.000403313 -0.000236322 -0.000213455 5 1 -0.000151444 -0.000071852 -0.000140775 6 1 -0.000054207 -0.000006022 -0.000079317 7 6 -0.000067935 -0.000415578 -0.000344250 8 1 0.000075721 0.000097504 0.000139285 9 6 0.000116492 -0.000150428 -0.000079272 10 1 0.000047834 0.000089318 0.000210330 11 6 0.000325883 0.000767457 -0.000229514 12 1 0.000060483 -0.000056272 0.000061320 13 1 0.000128195 -0.000121635 0.000223289 14 6 -0.000884077 0.000236768 -0.000252809 15 1 0.000028843 -0.000098887 0.000300073 16 1 0.000016910 -0.000181405 -0.000038536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000884077 RMS 0.000239817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000451778 RMS 0.000158534 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06975 -0.00017 0.01261 0.01481 0.01690 Eigenvalues --- 0.02106 0.02220 0.02396 0.02924 0.03815 Eigenvalues --- 0.03996 0.04187 0.04532 0.04757 0.05473 Eigenvalues --- 0.05767 0.06467 0.06581 0.07007 0.07278 Eigenvalues --- 0.07813 0.10249 0.10571 0.13553 0.15012 Eigenvalues --- 0.15577 0.17357 0.18565 0.39807 0.39822 Eigenvalues --- 0.39992 0.40012 0.40036 0.40400 0.40503 Eigenvalues --- 0.40574 0.40683 0.40848 0.42327 0.49700 Eigenvalues --- 0.50138 0.57232 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 D42 1 0.58868 0.56783 0.19842 -0.16773 -0.16089 D39 R3 D37 D34 D3 1 -0.16043 -0.15291 0.13711 0.13556 0.12150 RFO step: Lambda0=3.032723880D-07 Lambda=-1.67245209D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08326548 RMS(Int)= 0.00380304 Iteration 2 RMS(Cart)= 0.00461694 RMS(Int)= 0.00118565 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00118564 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00118564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02905 0.00004 0.00000 0.00108 0.00108 2.03014 R2 2.02348 0.00000 0.00000 -0.00047 -0.00047 2.02301 R3 2.60017 -0.00040 0.00000 0.00139 0.00115 2.60132 R4 4.17333 0.00022 0.00000 0.06740 0.06717 4.24050 R5 2.02354 -0.00001 0.00000 0.00068 0.00068 2.02423 R6 2.02913 -0.00002 0.00000 -0.00034 -0.00034 2.02879 R7 4.18257 -0.00030 0.00000 -0.11731 -0.11733 4.06523 R8 2.03046 0.00000 0.00000 -0.00078 -0.00078 2.02968 R9 2.63552 -0.00045 0.00000 -0.00697 -0.00665 2.62888 R10 2.58935 -0.00039 0.00000 -0.00065 -0.00008 2.58927 R11 2.03053 0.00000 0.00000 -0.00020 -0.00020 2.03033 R12 2.58992 -0.00042 0.00000 -0.00859 -0.00883 2.58109 R13 2.03006 -0.00001 0.00000 0.00110 0.00110 2.03116 R14 2.02320 0.00013 0.00000 0.00296 0.00296 2.02616 R15 2.02335 0.00013 0.00000 0.00120 0.00120 2.02456 R16 2.03022 -0.00004 0.00000 -0.00118 -0.00118 2.02904 A1 2.00896 0.00007 0.00000 0.01297 0.01262 2.02158 A2 2.09063 -0.00012 0.00000 -0.02448 -0.02412 2.06651 A3 1.58941 0.00024 0.00000 0.03841 0.03960 1.62901 A4 2.09495 0.00003 0.00000 0.01078 0.01129 2.10624 A5 1.59505 0.00029 0.00000 -0.00586 -0.00325 1.59179 A6 1.90904 -0.00044 0.00000 -0.02646 -0.03124 1.87781 A7 2.09346 0.00008 0.00000 0.00317 0.00385 2.09731 A8 2.09017 -0.00001 0.00000 0.00144 0.00106 2.09123 A9 1.90249 0.00009 0.00000 0.01399 0.00895 1.91144 A10 2.01048 -0.00002 0.00000 -0.00747 -0.00732 2.00316 A11 1.60665 -0.00016 0.00000 0.03225 0.03345 1.64010 A12 1.58608 -0.00006 0.00000 -0.04221 -0.03957 1.54651 A13 2.06394 0.00009 0.00000 0.00784 0.00712 2.07106 A14 2.07515 0.00012 0.00000 0.00414 0.00372 2.07887 A15 2.12169 -0.00023 0.00000 -0.01639 -0.01575 2.10594 A16 2.06332 0.00012 0.00000 0.00509 0.00476 2.06808 A17 2.12205 -0.00019 0.00000 -0.00404 -0.00393 2.11812 A18 2.07488 0.00006 0.00000 -0.00042 -0.00041 2.07446 A19 1.76863 0.00040 0.00000 0.01401 0.01153 1.78016 A20 1.80774 -0.00021 0.00000 -0.02274 -0.02064 1.78710 A21 1.50065 -0.00026 0.00000 0.01786 0.01747 1.51813 A22 2.09344 -0.00005 0.00000 0.00031 0.00008 2.09352 A23 2.10790 0.00011 0.00000 0.00719 0.00768 2.11558 A24 2.00268 -0.00004 0.00000 -0.01140 -0.01137 1.99131 A25 1.77384 0.00041 0.00000 0.02584 0.02364 1.79748 A26 1.50206 -0.00027 0.00000 -0.04737 -0.04774 1.45431 A27 1.80461 -0.00018 0.00000 -0.00413 -0.00215 1.80246 A28 2.10835 0.00011 0.00000 0.01543 0.01589 2.12424 A29 2.09209 -0.00009 0.00000 -0.00244 -0.00250 2.08959 A30 2.00207 -0.00002 0.00000 -0.00309 -0.00354 1.99853 D1 2.68556 0.00008 0.00000 0.09809 0.09913 2.78469 D2 0.00581 -0.00004 0.00000 0.10701 0.10690 0.11271 D3 -1.78223 -0.00002 0.00000 0.14973 0.14981 -1.63242 D4 0.00516 0.00011 0.00000 0.09655 0.09651 0.10166 D5 -2.67460 0.00000 0.00000 0.10548 0.10428 -2.57032 D6 1.82055 0.00001 0.00000 0.14819 0.14718 1.96774 D7 -1.80085 0.00003 0.00000 0.11649 0.11636 -1.68449 D8 1.80258 -0.00009 0.00000 0.12541 0.12413 1.92672 D9 0.01455 -0.00007 0.00000 0.16813 0.16704 0.18159 D10 3.00084 0.00003 0.00000 -0.16405 -0.16416 2.83667 D11 0.89505 -0.00005 0.00000 -0.17150 -0.17148 0.72357 D12 -1.10297 0.00003 0.00000 -0.15727 -0.15741 -1.26038 D13 -1.27267 0.00011 0.00000 -0.14989 -0.14997 -1.42264 D14 2.90473 0.00003 0.00000 -0.15734 -0.15729 2.74744 D15 0.90671 0.00012 0.00000 -0.14311 -0.14322 0.76349 D16 0.86766 0.00016 0.00000 -0.14740 -0.14665 0.72100 D17 -1.23814 0.00008 0.00000 -0.15485 -0.15397 -1.39210 D18 3.04703 0.00016 0.00000 -0.14062 -0.13990 2.90713 D19 -0.89401 -0.00004 0.00000 -0.15215 -0.15350 -1.04751 D20 -3.07392 -0.00007 0.00000 -0.14919 -0.14999 3.05928 D21 1.21085 0.00004 0.00000 -0.14087 -0.14149 1.06936 D22 1.24801 0.00000 0.00000 -0.13105 -0.13149 1.11652 D23 -0.93190 -0.00002 0.00000 -0.12809 -0.12798 -1.05988 D24 -2.93032 0.00008 0.00000 -0.11978 -0.11948 -3.04980 D25 -3.02373 -0.00003 0.00000 -0.13942 -0.14039 3.11907 D26 1.07955 -0.00005 0.00000 -0.13646 -0.13687 0.94267 D27 -0.91888 0.00005 0.00000 -0.12815 -0.12838 -1.04725 D28 0.00212 -0.00003 0.00000 0.02254 0.02257 0.02469 D29 2.91263 -0.00007 0.00000 0.02566 0.02462 2.93725 D30 -2.91107 0.00007 0.00000 0.04408 0.04536 -2.86571 D31 -0.00055 0.00002 0.00000 0.04720 0.04740 0.04685 D32 -1.88375 0.00007 0.00000 0.03044 0.02931 -1.85444 D33 0.08960 0.00007 0.00000 0.01227 0.01186 0.10146 D34 2.79246 0.00011 0.00000 -0.00077 -0.00037 2.79209 D35 1.02801 -0.00003 0.00000 0.00920 0.00684 1.03486 D36 3.00136 -0.00003 0.00000 -0.00897 -0.01061 2.99075 D37 -0.57897 0.00001 0.00000 -0.02201 -0.02284 -0.60181 D38 -1.02297 -0.00007 0.00000 0.01751 0.02000 -1.00297 D39 0.58892 -0.00011 0.00000 -0.01952 -0.01879 0.57013 D40 -2.99549 -0.00010 0.00000 0.00541 0.00691 -2.98858 D41 1.88606 -0.00011 0.00000 0.02135 0.02271 1.90877 D42 -2.78523 -0.00015 0.00000 -0.01567 -0.01608 -2.80131 D43 -0.08646 -0.00014 0.00000 0.00925 0.00963 -0.07684 Item Value Threshold Converged? Maximum Force 0.000452 0.000450 NO RMS Force 0.000159 0.000300 YES Maximum Displacement 0.315816 0.001800 NO RMS Displacement 0.083376 0.001200 NO Predicted change in Energy=-6.239139D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.240263 0.830063 1.918450 2 1 0 2.961700 0.034470 1.892229 3 1 0 2.640650 1.822899 1.919029 4 6 0 1.000655 0.572339 2.458694 5 1 0 0.384592 1.378825 2.801422 6 1 0 0.810974 -0.371759 2.933345 7 6 0 -0.347085 1.106288 0.086166 8 1 0 -1.197923 1.761781 0.083863 9 6 0 0.839076 1.550571 -0.489079 10 1 0 0.870532 2.544375 -0.896156 11 6 0 -0.360277 -0.000235 0.894147 12 1 0 -1.249158 -0.253461 1.442832 13 1 0 0.291439 -0.831253 0.708984 14 6 0 2.011771 0.872709 -0.313456 15 1 0 2.036035 -0.193466 -0.211126 16 1 0 2.934175 1.309203 -0.647403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074302 0.000000 3 H 1.070529 1.817214 0.000000 4 C 1.376559 2.110896 2.131835 0.000000 5 H 2.127039 3.045555 2.462847 1.071175 0.000000 6 H 2.125384 2.423750 3.032008 1.073589 1.806585 7 C 3.182442 3.919019 3.577635 2.780358 2.825286 8 H 4.006861 4.853478 4.255139 3.447947 3.167986 9 C 2.877265 3.531957 3.019737 3.110050 3.326177 10 H 3.568899 4.295078 3.402810 3.893697 3.907266 11 C 2.915716 3.468847 3.657836 2.151229 2.468671 12 H 3.684602 4.244547 4.434933 2.602994 2.679414 13 H 2.832083 3.046282 3.745333 2.352561 3.044900 14 C 2.243977 2.543630 2.506460 2.966040 3.550540 15 H 2.371585 2.309310 2.994803 2.964187 3.778202 16 H 2.700868 2.841730 2.633745 3.732198 4.289477 6 7 8 9 10 6 H 0.000000 7 C 3.410594 0.000000 8 H 4.087445 1.074059 0.000000 9 C 3.925446 1.391141 2.126555 0.000000 10 H 4.813778 2.125004 2.418966 1.074406 0.000000 11 C 2.380796 1.370183 2.112561 2.399326 3.345911 12 H 2.545538 2.122073 2.431177 3.368610 4.218037 13 H 2.329986 2.132997 3.054963 2.721828 3.782418 14 C 3.678632 2.403842 3.354169 1.365853 2.106284 15 H 3.379388 2.730752 3.790580 2.133456 3.053431 16 H 4.489473 3.368377 4.220641 2.114891 2.417881 11 12 13 14 15 11 C 0.000000 12 H 1.074843 0.000000 13 H 1.072198 1.801614 0.000000 14 C 2.801241 3.871235 2.628386 0.000000 15 H 2.645993 3.678542 2.072918 1.071349 0.000000 16 H 3.865801 4.930646 3.661337 1.073721 1.804164 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 1.547005 -0.719415 -0.174349 2 1 0 2.025530 -1.140019 0.690654 3 1 0 1.516624 -1.346289 -1.041609 4 6 0 1.502121 0.650990 -0.296366 5 1 0 1.342539 1.101095 -1.255196 6 1 0 2.028406 1.267175 0.407860 7 6 0 -1.276285 0.746983 -0.255893 8 1 0 -1.808390 1.308674 -1.000855 9 6 0 -1.326226 -0.642368 -0.305734 10 1 0 -1.877229 -1.107179 -1.102411 11 6 0 -0.346695 1.385285 0.522460 12 1 0 -0.224951 2.450615 0.448046 13 1 0 -0.029562 0.972923 1.460007 14 6 0 -0.492622 -1.411349 0.455400 15 1 0 -0.163537 -1.095361 1.424753 16 1 0 -0.453218 -2.472386 0.295641 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5013468 3.6247644 2.3668033 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0715429559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999870 -0.002858 -0.002982 0.015605 Ang= -1.85 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724223. 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) = -231.602036658 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001616324 -0.000671200 -0.002054551 2 1 0.001720634 0.001757523 -0.000155040 3 1 -0.000707338 0.000215749 -0.001714317 4 6 -0.002966912 -0.000912384 0.001005721 5 1 0.001352237 0.000513039 0.001414236 6 1 0.000884086 -0.000075431 0.000726660 7 6 0.000666815 0.002170007 0.000004601 8 1 -0.000051046 0.000104148 0.000226398 9 6 -0.001937102 0.001577990 -0.001087259 10 1 -0.000381742 -0.000267107 -0.000764642 11 6 -0.002024011 -0.004081625 0.003222357 12 1 -0.000677308 0.000022196 -0.001078942 13 1 -0.001101184 0.000852172 -0.001362578 14 6 0.007721230 -0.001545563 0.003893781 15 1 -0.001376686 0.000679447 -0.001743340 16 1 0.000494651 -0.000338960 -0.000533087 ------------------------------------------------------------------- Cartesian Forces: Max 0.007721230 RMS 0.001860264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004310992 RMS 0.001197917 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 12 13 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.07008 0.00220 0.01163 0.01542 0.01826 Eigenvalues --- 0.02163 0.02253 0.02369 0.02994 0.03905 Eigenvalues --- 0.04055 0.04245 0.04465 0.04798 0.05485 Eigenvalues --- 0.06122 0.06493 0.06884 0.07019 0.07286 Eigenvalues --- 0.08158 0.10155 0.10581 0.13642 0.15006 Eigenvalues --- 0.15540 0.17569 0.18595 0.39808 0.39840 Eigenvalues --- 0.39993 0.40012 0.40043 0.40400 0.40524 Eigenvalues --- 0.40574 0.40683 0.40847 0.42384 0.49636 Eigenvalues --- 0.50688 0.56997 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 D42 1 0.58994 0.57864 0.18657 -0.17139 -0.15461 R3 D39 D37 D34 R12 1 -0.15318 -0.14779 0.14262 0.13820 -0.11219 RFO step: Lambda0=5.670163578D-05 Lambda=-1.75789293D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05275046 RMS(Int)= 0.00153086 Iteration 2 RMS(Cart)= 0.00185332 RMS(Int)= 0.00046892 Iteration 3 RMS(Cart)= 0.00000124 RMS(Int)= 0.00046892 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03014 -0.00014 0.00000 -0.00087 -0.00087 2.02927 R2 2.02301 -0.00007 0.00000 0.00021 0.00021 2.02321 R3 2.60132 0.00265 0.00000 -0.00066 -0.00065 2.60067 R4 4.24050 -0.00226 0.00000 -0.04456 -0.04459 4.19592 R5 2.02423 0.00006 0.00000 -0.00040 -0.00040 2.02382 R6 2.02879 0.00023 0.00000 0.00027 0.00027 2.02906 R7 4.06523 0.00183 0.00000 0.09201 0.09202 4.15725 R8 2.02968 0.00010 0.00000 0.00070 0.00070 2.03037 R9 2.62888 0.00274 0.00000 0.00633 0.00634 2.63522 R10 2.58927 0.00315 0.00000 0.00023 0.00048 2.58975 R11 2.03033 0.00003 0.00000 0.00024 0.00024 2.03057 R12 2.58109 0.00431 0.00000 0.00761 0.00737 2.58846 R13 2.03116 0.00000 0.00000 -0.00091 -0.00091 2.03025 R14 2.02616 -0.00109 0.00000 -0.00263 -0.00263 2.02353 R15 2.02456 -0.00087 0.00000 -0.00121 -0.00121 2.02334 R16 2.02904 0.00045 0.00000 0.00101 0.00101 2.03005 A1 2.02158 -0.00051 0.00000 -0.01083 -0.01115 2.01043 A2 2.06651 0.00084 0.00000 0.02017 0.02038 2.08689 A3 1.62901 -0.00156 0.00000 -0.02854 -0.02838 1.60062 A4 2.10624 -0.00031 0.00000 -0.00813 -0.00785 2.09839 A5 1.59179 -0.00213 0.00000 -0.00833 -0.00731 1.58448 A6 1.87781 0.00336 0.00000 0.03009 0.02836 1.90617 A7 2.09731 -0.00101 0.00000 -0.00723 -0.00690 2.09041 A8 2.09123 0.00018 0.00000 0.00163 0.00137 2.09260 A9 1.91144 -0.00076 0.00000 -0.00821 -0.01002 1.90142 A10 2.00316 0.00030 0.00000 0.00650 0.00657 2.00973 A11 1.64010 0.00105 0.00000 -0.01898 -0.01875 1.62135 A12 1.54651 0.00109 0.00000 0.02803 0.02903 1.57553 A13 2.07106 -0.00066 0.00000 -0.00588 -0.00629 2.06477 A14 2.07887 -0.00079 0.00000 -0.00281 -0.00308 2.07579 A15 2.10594 0.00153 0.00000 0.01241 0.01284 2.11878 A16 2.06808 -0.00088 0.00000 -0.00503 -0.00515 2.06293 A17 2.11812 0.00119 0.00000 0.00418 0.00420 2.12232 A18 2.07446 -0.00032 0.00000 0.00044 0.00045 2.07492 A19 1.78016 -0.00256 0.00000 -0.01313 -0.01412 1.76603 A20 1.78710 0.00158 0.00000 0.01714 0.01803 1.80513 A21 1.51813 0.00192 0.00000 -0.00854 -0.00881 1.50931 A22 2.09352 0.00063 0.00000 0.00200 0.00182 2.09534 A23 2.11558 -0.00115 0.00000 -0.00866 -0.00837 2.10720 A24 1.99131 0.00017 0.00000 0.00875 0.00876 2.00006 A25 1.79748 -0.00296 0.00000 -0.01771 -0.01849 1.77899 A26 1.45431 0.00185 0.00000 0.03494 0.03474 1.48905 A27 1.80246 0.00164 0.00000 0.00352 0.00429 1.80675 A28 2.12424 -0.00081 0.00000 -0.01411 -0.01391 2.11033 A29 2.08959 0.00063 0.00000 0.00247 0.00243 2.09202 A30 1.99853 0.00002 0.00000 0.00399 0.00373 2.00226 D1 2.78469 -0.00106 0.00000 -0.05991 -0.05965 2.72504 D2 0.11271 0.00013 0.00000 -0.06377 -0.06388 0.04883 D3 -1.63242 -0.00082 0.00000 -0.09403 -0.09409 -1.72651 D4 0.10166 -0.00098 0.00000 -0.06022 -0.06028 0.04138 D5 -2.57032 0.00022 0.00000 -0.06409 -0.06451 -2.63483 D6 1.96774 -0.00073 0.00000 -0.09434 -0.09472 1.87302 D7 -1.68449 -0.00045 0.00000 -0.06649 -0.06660 -1.75109 D8 1.92672 0.00074 0.00000 -0.07035 -0.07083 1.85588 D9 0.18159 -0.00021 0.00000 -0.10061 -0.10104 0.08055 D10 2.83667 0.00080 0.00000 0.10615 0.10596 2.94263 D11 0.72357 0.00126 0.00000 0.11372 0.11363 0.83721 D12 -1.26038 0.00090 0.00000 0.10250 0.10229 -1.15809 D13 -1.42264 0.00005 0.00000 0.09318 0.09322 -1.32942 D14 2.74744 0.00051 0.00000 0.10076 0.10090 2.84834 D15 0.76349 0.00015 0.00000 0.08953 0.08955 0.85304 D16 0.72100 -0.00035 0.00000 0.08810 0.08842 0.80942 D17 -1.39210 0.00012 0.00000 0.09567 0.09609 -1.29601 D18 2.90713 -0.00025 0.00000 0.08445 0.08475 2.99188 D19 -1.04751 0.00123 0.00000 0.09444 0.09365 -0.95386 D20 3.05928 0.00095 0.00000 0.09064 0.09022 -3.13369 D21 1.06936 0.00030 0.00000 0.08284 0.08248 1.15184 D22 1.11652 0.00036 0.00000 0.07477 0.07444 1.19096 D23 -1.05988 0.00008 0.00000 0.07097 0.07100 -0.98887 D24 -3.04980 -0.00057 0.00000 0.06317 0.06327 -2.98653 D25 3.11907 0.00074 0.00000 0.08301 0.08249 -3.08163 D26 0.94267 0.00046 0.00000 0.07921 0.07906 1.02173 D27 -1.04725 -0.00019 0.00000 0.07141 0.07132 -0.97593 D28 0.02469 -0.00009 0.00000 -0.01528 -0.01529 0.00940 D29 2.93725 -0.00022 0.00000 -0.01732 -0.01778 2.91947 D30 -2.86571 -0.00035 0.00000 -0.03156 -0.03104 -2.89675 D31 0.04685 -0.00048 0.00000 -0.03360 -0.03352 0.01332 D32 -1.85444 -0.00004 0.00000 -0.01439 -0.01486 -1.86930 D33 0.10146 0.00041 0.00000 -0.00144 -0.00163 0.09983 D34 2.79209 -0.00045 0.00000 0.00616 0.00628 2.79837 D35 1.03486 0.00024 0.00000 0.00154 0.00055 1.03540 D36 2.99075 0.00068 0.00000 0.01449 0.01378 3.00453 D37 -0.60181 -0.00018 0.00000 0.02210 0.02169 -0.58012 D38 -1.00297 0.00061 0.00000 -0.01352 -0.01250 -1.01547 D39 0.57013 0.00081 0.00000 0.01411 0.01443 0.58455 D40 -2.98858 0.00039 0.00000 -0.00635 -0.00574 -2.99432 D41 1.90877 0.00042 0.00000 -0.01626 -0.01572 1.89306 D42 -2.80131 0.00061 0.00000 0.01137 0.01121 -2.79010 D43 -0.07684 0.00019 0.00000 -0.00909 -0.00895 -0.08579 Item Value Threshold Converged? Maximum Force 0.004311 0.000450 NO RMS Force 0.001198 0.000300 NO Maximum Displacement 0.199277 0.001800 NO RMS Displacement 0.052678 0.001200 NO Predicted change in Energy=-1.039879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.227514 0.868598 1.909759 2 1 0 3.015644 0.139923 1.877845 3 1 0 2.549373 1.889380 1.883705 4 6 0 1.019054 0.537453 2.478909 5 1 0 0.382734 1.308783 2.862450 6 1 0 0.885461 -0.429130 2.926989 7 6 0 -0.339427 1.122143 0.091402 8 1 0 -1.169901 1.803836 0.089621 9 6 0 0.859289 1.538893 -0.486542 10 1 0 0.905397 2.528682 -0.902244 11 6 0 -0.399744 0.005739 0.883930 12 1 0 -1.301851 -0.225819 1.419506 13 1 0 0.233359 -0.836316 0.692222 14 6 0 2.025125 0.844114 -0.301245 15 1 0 2.020206 -0.221897 -0.201194 16 1 0 2.955184 1.258969 -0.643172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073841 0.000000 3 H 1.070639 1.810537 0.000000 4 C 1.376214 2.122659 2.126935 0.000000 5 H 2.122403 3.044322 2.447317 1.070961 0.000000 6 H 2.126020 2.441762 3.038509 1.073735 1.810315 7 C 3.155931 3.925894 3.485136 2.808474 2.869679 8 H 3.966107 4.846147 4.130261 3.479073 3.216261 9 C 2.839647 3.492465 2.932115 3.134056 3.390546 10 H 3.522958 4.229445 3.297404 3.925571 3.991773 11 C 2.949464 3.559600 3.639361 2.199924 2.494942 12 H 3.727535 4.357133 4.418312 2.662991 2.697205 13 H 2.892367 3.178027 3.770010 2.386799 3.055103 14 C 2.220383 2.495085 2.478190 2.972453 3.594765 15 H 2.385012 2.333284 3.014020 2.960045 3.796078 16 H 2.683160 2.758885 2.635756 3.743871 4.348490 6 7 8 9 10 6 H 0.000000 7 C 3.456495 0.000000 8 H 4.154673 1.074428 0.000000 9 C 3.940304 1.394496 2.125975 0.000000 10 H 4.838603 2.124917 2.411651 1.074531 0.000000 11 C 2.452540 1.370437 2.111213 2.411207 3.355451 12 H 2.664240 2.122998 2.430124 3.379016 4.224896 13 H 2.363307 2.127118 3.050028 2.724498 3.783803 14 C 3.652599 2.413002 3.358874 1.369755 2.110156 15 H 3.334085 2.731286 3.790112 2.128270 3.049582 16 H 4.458641 3.378281 4.224948 2.120299 2.425060 11 12 13 14 15 11 C 0.000000 12 H 1.074364 0.000000 13 H 1.070808 1.805137 0.000000 14 C 2.826218 3.895448 2.649764 0.000000 15 H 2.661855 3.696316 2.090102 1.070707 0.000000 16 H 3.893350 4.957982 3.685353 1.074256 1.806237 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 1.534526 -0.700273 -0.201264 2 1 0 2.026981 -1.192173 0.616450 3 1 0 1.453051 -1.278665 -1.098533 4 6 0 1.524333 0.674654 -0.259895 5 1 0 1.396287 1.165764 -1.202960 6 1 0 2.045401 1.245983 0.485073 7 6 0 -1.283736 0.717861 -0.279967 8 1 0 -1.815324 1.246094 -1.049888 9 6 0 -1.303291 -0.676349 -0.300353 10 1 0 -1.842387 -1.165054 -1.091023 11 6 0 -0.401654 1.408039 0.509770 12 1 0 -0.317414 2.475059 0.416882 13 1 0 -0.095827 1.017774 1.458871 14 6 0 -0.454042 -1.417514 0.477900 15 1 0 -0.150980 -1.071552 1.444792 16 1 0 -0.396609 -2.481742 0.343192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4437666 3.6239597 2.3546320 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5387707957 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.001923 0.002801 -0.008599 Ang= 1.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724153. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603066282 A.U. after 12 cycles NFock= 12 Conv=0.54D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000218931 0.000003501 0.000092777 2 1 0.000255693 0.000248289 0.000300899 3 1 -0.000414464 0.000143677 -0.000245213 4 6 0.000647554 -0.000116691 -0.000190512 5 1 -0.000033047 -0.000186446 0.000305287 6 1 0.000047820 -0.000143619 -0.000363060 7 6 0.000069855 -0.000040430 0.000010970 8 1 0.000018454 0.000023833 0.000068923 9 6 0.000073178 0.000036356 -0.000032351 10 1 0.000003401 -0.000040452 -0.000092957 11 6 -0.000197561 0.000198801 -0.000244365 12 1 -0.000061745 0.000228700 -0.000052576 13 1 0.000011100 -0.000068958 0.000183062 14 6 -0.000138957 -0.000034244 0.000289411 15 1 -0.000149543 -0.000033477 -0.000067718 16 1 0.000087194 -0.000218839 0.000037422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000647554 RMS 0.000190106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440261 RMS 0.000112144 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 12 13 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07028 0.00197 0.01274 0.01505 0.01833 Eigenvalues --- 0.02157 0.02246 0.02378 0.03001 0.03907 Eigenvalues --- 0.04043 0.04261 0.04483 0.04810 0.05510 Eigenvalues --- 0.06121 0.06485 0.06892 0.07009 0.07281 Eigenvalues --- 0.08143 0.10147 0.10578 0.13695 0.15043 Eigenvalues --- 0.15579 0.17654 0.18581 0.39808 0.39853 Eigenvalues --- 0.39993 0.40012 0.40046 0.40400 0.40527 Eigenvalues --- 0.40574 0.40683 0.40852 0.42475 0.49681 Eigenvalues --- 0.50689 0.57308 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 R3 1 0.58943 0.57803 0.18656 -0.17239 -0.15609 D42 D37 D39 D34 R12 1 -0.15208 0.14496 -0.14495 0.14007 -0.11101 RFO step: Lambda0=7.917774240D-08 Lambda=-3.06416710D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03999744 RMS(Int)= 0.00086693 Iteration 2 RMS(Cart)= 0.00107683 RMS(Int)= 0.00027863 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00027863 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02927 0.00001 0.00000 -0.00012 -0.00012 2.02915 R2 2.02321 0.00002 0.00000 0.00036 0.00036 2.02358 R3 2.60067 -0.00044 0.00000 -0.00186 -0.00206 2.59860 R4 4.19592 -0.00010 0.00000 -0.02194 -0.02200 4.17392 R5 2.02382 -0.00001 0.00000 -0.00036 -0.00036 2.02347 R6 2.02906 -0.00003 0.00000 -0.00010 -0.00010 2.02896 R7 4.15725 0.00010 0.00000 0.01658 0.01651 4.17376 R8 2.03037 0.00000 0.00000 -0.00001 -0.00001 2.03037 R9 2.63522 -0.00010 0.00000 -0.00157 -0.00137 2.63385 R10 2.58975 -0.00017 0.00000 -0.00174 -0.00165 2.58810 R11 2.03057 0.00000 0.00000 -0.00008 -0.00008 2.03049 R12 2.58846 -0.00004 0.00000 0.00017 0.00028 2.58875 R13 2.03025 -0.00002 0.00000 -0.00025 -0.00025 2.03001 R14 2.02353 0.00003 0.00000 0.00014 0.00014 2.02367 R15 2.02334 0.00003 0.00000 0.00035 0.00035 2.02370 R16 2.03005 -0.00002 0.00000 0.00012 0.00012 2.03017 A1 2.01043 0.00002 0.00000 0.00280 0.00274 2.01317 A2 2.08689 0.00000 0.00000 0.00170 0.00179 2.08868 A3 1.60062 0.00008 0.00000 -0.00675 -0.00619 1.59443 A4 2.09839 -0.00002 0.00000 -0.00704 -0.00696 2.09143 A5 1.58448 0.00005 0.00000 0.01708 0.01764 1.60212 A6 1.90617 -0.00012 0.00000 -0.00362 -0.00496 1.90121 A7 2.09041 0.00004 0.00000 0.00464 0.00473 2.09514 A8 2.09260 -0.00002 0.00000 -0.00170 -0.00166 2.09094 A9 1.90142 0.00013 0.00000 0.00791 0.00655 1.90798 A10 2.00973 -0.00001 0.00000 -0.00071 -0.00073 2.00900 A11 1.62135 -0.00015 0.00000 -0.02396 -0.02337 1.59798 A12 1.57553 -0.00001 0.00000 0.01028 0.01081 1.58634 A13 2.06477 0.00006 0.00000 0.00037 0.00042 2.06518 A14 2.07579 0.00006 0.00000 0.00088 0.00097 2.07675 A15 2.11878 -0.00012 0.00000 -0.00028 -0.00046 2.11832 A16 2.06293 0.00003 0.00000 0.00186 0.00190 2.06483 A17 2.12232 0.00001 0.00000 -0.00167 -0.00183 2.12049 A18 2.07492 -0.00004 0.00000 -0.00069 -0.00062 2.07430 A19 1.76603 0.00007 0.00000 0.00982 0.00925 1.77529 A20 1.80513 0.00003 0.00000 -0.00012 0.00025 1.80538 A21 1.50931 -0.00013 0.00000 -0.01371 -0.01367 1.49564 A22 2.09534 -0.00005 0.00000 -0.00096 -0.00085 2.09449 A23 2.10720 0.00002 0.00000 0.00107 0.00107 2.10827 A24 2.00006 0.00004 0.00000 0.00119 0.00115 2.00121 A25 1.77899 0.00009 0.00000 -0.00107 -0.00161 1.77738 A26 1.48905 0.00002 0.00000 0.01130 0.01132 1.50038 A27 1.80675 -0.00007 0.00000 -0.00562 -0.00527 1.80149 A28 2.11033 0.00004 0.00000 0.00236 0.00233 2.11265 A29 2.09202 -0.00003 0.00000 -0.00013 -0.00004 2.09198 A30 2.00226 -0.00003 0.00000 -0.00393 -0.00394 1.99833 D1 2.72504 -0.00015 0.00000 -0.05187 -0.05154 2.67350 D2 0.04883 -0.00017 0.00000 -0.05706 -0.05707 -0.00824 D3 -1.72651 -0.00023 0.00000 -0.07428 -0.07411 -1.80062 D4 0.04138 -0.00017 0.00000 -0.04633 -0.04633 -0.00495 D5 -2.63483 -0.00018 0.00000 -0.05152 -0.05186 -2.68669 D6 1.87302 -0.00024 0.00000 -0.06874 -0.06890 1.80412 D7 -1.75109 -0.00014 0.00000 -0.06190 -0.06171 -1.81280 D8 1.85588 -0.00015 0.00000 -0.06709 -0.06723 1.78865 D9 0.08055 -0.00021 0.00000 -0.08430 -0.08428 -0.00373 D10 2.94263 0.00017 0.00000 0.07237 0.07238 3.01501 D11 0.83721 0.00012 0.00000 0.06777 0.06780 0.90500 D12 -1.15809 0.00015 0.00000 0.06936 0.06941 -1.08869 D13 -1.32942 0.00020 0.00000 0.07565 0.07560 -1.25382 D14 2.84834 0.00015 0.00000 0.07105 0.07102 2.91936 D15 0.85304 0.00018 0.00000 0.07264 0.07263 0.92567 D16 0.80942 0.00017 0.00000 0.07435 0.07430 0.88372 D17 -1.29601 0.00012 0.00000 0.06975 0.06972 -1.22629 D18 2.99188 0.00015 0.00000 0.07134 0.07133 3.06321 D19 -0.95386 0.00011 0.00000 0.07484 0.07495 -0.87891 D20 -3.13369 0.00013 0.00000 0.07174 0.07179 -3.06190 D21 1.15184 0.00011 0.00000 0.07373 0.07376 1.22560 D22 1.19096 0.00013 0.00000 0.07157 0.07166 1.26262 D23 -0.98887 0.00014 0.00000 0.06847 0.06849 -0.92038 D24 -2.98653 0.00013 0.00000 0.07045 0.07047 -2.91606 D25 -3.08163 0.00011 0.00000 0.07076 0.07076 -3.01087 D26 1.02173 0.00013 0.00000 0.06765 0.06759 1.08931 D27 -0.97593 0.00011 0.00000 0.06964 0.06956 -0.90637 D28 0.00940 -0.00007 0.00000 -0.01154 -0.01154 -0.00214 D29 2.91947 -0.00009 0.00000 -0.01412 -0.01429 2.90518 D30 -2.89675 -0.00007 0.00000 -0.01637 -0.01620 -2.91295 D31 0.01332 -0.00010 0.00000 -0.01895 -0.01895 -0.00563 D32 -1.86930 -0.00007 0.00000 -0.01363 -0.01383 -1.88313 D33 0.09983 0.00000 0.00000 -0.00723 -0.00730 0.09253 D34 2.79837 0.00004 0.00000 -0.00356 -0.00345 2.79492 D35 1.03540 -0.00006 0.00000 -0.00884 -0.00921 1.02619 D36 3.00453 0.00001 0.00000 -0.00245 -0.00268 3.00185 D37 -0.58012 0.00005 0.00000 0.00123 0.00117 -0.57895 D38 -1.01547 -0.00001 0.00000 -0.00735 -0.00700 -1.02247 D39 0.58455 0.00008 0.00000 0.00597 0.00603 0.59059 D40 -2.99432 0.00002 0.00000 0.00050 0.00073 -2.99358 D41 1.89306 -0.00003 0.00000 -0.00962 -0.00944 1.88362 D42 -2.79010 0.00006 0.00000 0.00369 0.00359 -2.78651 D43 -0.08579 0.00000 0.00000 -0.00177 -0.00171 -0.08750 Item Value Threshold Converged? Maximum Force 0.000440 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.144430 0.001800 NO RMS Displacement 0.039976 0.001200 NO Predicted change in Energy=-1.731198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.223384 0.899085 1.907034 2 1 0 3.051752 0.216352 1.880829 3 1 0 2.484077 1.937366 1.880834 4 6 0 1.035277 0.506310 2.477202 5 1 0 0.375105 1.236959 2.897770 6 1 0 0.940402 -0.482129 2.885584 7 6 0 -0.336957 1.137625 0.089562 8 1 0 -1.155366 1.833743 0.085915 9 6 0 0.867125 1.529443 -0.492904 10 1 0 0.928579 2.511582 -0.924361 11 6 0 -0.415945 0.024450 0.883484 12 1 0 -1.319791 -0.186642 1.424298 13 1 0 0.200268 -0.830231 0.692206 14 6 0 2.023108 0.822555 -0.291280 15 1 0 2.006633 -0.242098 -0.177009 16 1 0 2.959767 1.218980 -0.637224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073780 0.000000 3 H 1.070830 1.812221 0.000000 4 C 1.375122 2.122712 2.121933 0.000000 5 H 2.124112 3.039777 2.443869 1.070772 0.000000 6 H 2.123995 2.440329 3.040792 1.073680 1.809688 7 C 3.148880 3.942172 3.436055 2.825315 2.898780 8 H 3.950444 4.851547 4.059313 3.504176 3.256534 9 C 2.827807 3.483018 2.900961 3.145887 3.438648 10 H 3.506203 4.200599 3.258591 3.950080 4.066901 11 C 2.962887 3.613370 3.614428 2.208659 2.480582 12 H 3.737101 4.413753 4.380554 2.671168 2.659028 13 H 2.925634 3.261766 3.779976 2.381133 3.027928 14 C 2.208744 2.478638 2.484628 2.956401 3.613541 15 H 2.385899 2.353114 3.035249 2.923779 3.782031 16 H 2.667928 2.711884 2.661386 3.729773 4.379153 6 7 8 9 10 6 H 0.000000 7 C 3.474619 0.000000 8 H 4.194478 1.074424 0.000000 9 C 3.932680 1.393772 2.125582 0.000000 10 H 4.845423 2.125413 2.413080 1.074490 0.000000 11 C 2.470769 1.369565 2.111019 2.409506 3.355872 12 H 2.707608 2.121595 2.429045 3.376865 4.225137 13 H 2.340914 2.127027 3.049932 2.723462 3.783046 14 C 3.600960 2.411268 3.356706 1.369905 2.109881 15 H 3.251759 2.732601 3.791633 2.129936 3.050162 16 H 4.402474 3.376866 4.223173 2.120464 2.424663 11 12 13 14 15 11 C 0.000000 12 H 1.074234 0.000000 13 H 1.070880 1.805753 0.000000 14 C 2.822414 3.890586 2.649847 0.000000 15 H 2.657927 3.692202 2.089112 1.070894 0.000000 16 H 3.890358 4.953813 3.685307 1.074319 1.804165 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 1.536128 -0.678279 -0.232342 2 1 0 2.053377 -1.207646 0.545622 3 1 0 1.430504 -1.209335 -1.156192 4 6 0 1.524588 0.696789 -0.228596 5 1 0 1.414793 1.234469 -1.148051 6 1 0 2.025758 1.232507 0.555383 7 6 0 -1.300027 0.688556 -0.290930 8 1 0 -1.840555 1.192927 -1.070563 9 6 0 -1.291015 -0.705183 -0.287437 10 1 0 -1.826752 -1.220103 -1.063562 11 6 0 -0.437884 1.409071 0.492190 12 1 0 -0.373276 2.475418 0.379460 13 1 0 -0.129235 1.041442 1.449461 14 6 0 -0.416168 -1.413259 0.493533 15 1 0 -0.111864 -1.047595 1.452961 16 1 0 -0.336479 -2.478258 0.376967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4533866 3.6213010 2.3540095 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5927903719 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000911 -0.000373 -0.009116 Ang= 1.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603191382 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000157086 0.000347210 -0.000428982 2 1 0.000077735 0.000179032 -0.000457988 3 1 0.000379530 -0.000112246 0.000026990 4 6 -0.001155592 -0.000246478 0.000639532 5 1 0.000088275 0.000083011 0.000016220 6 1 0.000193081 -0.000003725 0.000232215 7 6 -0.000159166 -0.000204228 -0.000193750 8 1 -0.000033291 -0.000034368 -0.000030557 9 6 0.000291693 0.000546768 0.000013580 10 1 -0.000015723 0.000082374 0.000183358 11 6 -0.000009097 -0.000541159 0.000358572 12 1 -0.000022838 0.000011424 0.000049620 13 1 -0.000218866 0.000012261 -0.000169779 14 6 0.001133821 -0.000187969 -0.000180928 15 1 -0.000392853 0.000088618 0.000195868 16 1 0.000000378 -0.000020526 -0.000253971 ------------------------------------------------------------------- Cartesian Forces: Max 0.001155592 RMS 0.000332261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049235 RMS 0.000223379 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 14 15 16 17 18 19 20 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.06933 0.00227 0.01256 0.01682 0.01815 Eigenvalues --- 0.02201 0.02234 0.02478 0.03112 0.03927 Eigenvalues --- 0.04034 0.04296 0.04529 0.05052 0.05506 Eigenvalues --- 0.06220 0.06469 0.06993 0.07166 0.07412 Eigenvalues --- 0.08124 0.10184 0.10585 0.13937 0.15096 Eigenvalues --- 0.15604 0.17809 0.18633 0.39810 0.39873 Eigenvalues --- 0.39993 0.40014 0.40044 0.40401 0.40521 Eigenvalues --- 0.40577 0.40683 0.40854 0.42552 0.49724 Eigenvalues --- 0.50732 0.57535 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 R3 1 -0.59209 -0.57854 -0.18934 0.17472 0.15575 D37 D42 D39 D34 R9 1 -0.14394 0.14260 0.13708 -0.13291 -0.11028 RFO step: Lambda0=6.114280416D-07 Lambda=-3.59443824D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00342231 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00001012 RMS(Int)= 0.00000409 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000409 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02915 -0.00004 0.00000 -0.00005 -0.00005 2.02910 R2 2.02358 -0.00002 0.00000 -0.00007 -0.00007 2.02351 R3 2.59860 0.00105 0.00000 0.00158 0.00158 2.60019 R4 4.17392 -0.00018 0.00000 0.00188 0.00188 4.17580 R5 2.02347 0.00001 0.00000 0.00005 0.00005 2.02351 R6 2.02896 0.00007 0.00000 0.00019 0.00019 2.02915 R7 4.17376 0.00008 0.00000 0.00133 0.00133 4.17509 R8 2.03037 0.00000 0.00000 0.00008 0.00008 2.03045 R9 2.63385 0.00073 0.00000 0.00134 0.00134 2.63519 R10 2.58810 0.00047 0.00000 0.00092 0.00091 2.58902 R11 2.03049 0.00000 0.00000 -0.00004 -0.00004 2.03046 R12 2.58875 0.00028 0.00000 0.00021 0.00021 2.58896 R13 2.03001 0.00004 0.00000 0.00010 0.00010 2.03011 R14 2.02367 -0.00011 0.00000 -0.00019 -0.00019 2.02348 R15 2.02370 -0.00006 0.00000 -0.00022 -0.00022 2.02348 R16 2.03017 0.00007 0.00000 -0.00006 -0.00006 2.03011 A1 2.01317 -0.00019 0.00000 -0.00323 -0.00324 2.00994 A2 2.08868 0.00009 0.00000 0.00140 0.00141 2.09009 A3 1.59443 -0.00044 0.00000 -0.00632 -0.00632 1.58811 A4 2.09143 0.00012 0.00000 0.00287 0.00286 2.09430 A5 1.60212 -0.00030 0.00000 -0.00092 -0.00093 1.60119 A6 1.90121 0.00062 0.00000 0.00396 0.00395 1.90516 A7 2.09514 -0.00008 0.00000 -0.00082 -0.00082 2.09432 A8 2.09094 0.00001 0.00000 -0.00120 -0.00120 2.08975 A9 1.90798 -0.00037 0.00000 -0.00314 -0.00314 1.90484 A10 2.00900 0.00004 0.00000 0.00109 0.00108 2.01008 A11 1.59798 0.00030 0.00000 0.00364 0.00364 1.60162 A12 1.58634 0.00019 0.00000 0.00213 0.00212 1.58847 A13 2.06518 -0.00015 0.00000 -0.00096 -0.00096 2.06423 A14 2.07675 -0.00023 0.00000 -0.00137 -0.00137 2.07538 A15 2.11832 0.00038 0.00000 0.00202 0.00201 2.12033 A16 2.06483 -0.00006 0.00000 -0.00056 -0.00056 2.06426 A17 2.12049 0.00002 0.00000 -0.00024 -0.00024 2.12025 A18 2.07430 0.00005 0.00000 0.00120 0.00120 2.07550 A19 1.77529 -0.00034 0.00000 -0.00208 -0.00209 1.77320 A20 1.80538 0.00003 0.00000 -0.00035 -0.00035 1.80503 A21 1.49564 0.00034 0.00000 0.00377 0.00377 1.49942 A22 2.09449 0.00012 0.00000 -0.00097 -0.00096 2.09353 A23 2.10827 -0.00010 0.00000 0.00064 0.00064 2.10891 A24 2.00121 -0.00004 0.00000 -0.00004 -0.00004 2.00117 A25 1.77738 -0.00050 0.00000 -0.00466 -0.00467 1.77272 A26 1.50038 0.00012 0.00000 -0.00096 -0.00098 1.49940 A27 1.80149 0.00033 0.00000 0.00402 0.00402 1.80551 A28 2.11265 -0.00020 0.00000 -0.00385 -0.00386 2.10879 A29 2.09198 0.00011 0.00000 0.00154 0.00155 2.09353 A30 1.99833 0.00011 0.00000 0.00298 0.00298 2.00131 D1 2.67350 0.00008 0.00000 0.00577 0.00577 2.67927 D2 -0.00824 0.00016 0.00000 0.00779 0.00779 -0.00045 D3 -1.80062 0.00017 0.00000 0.00780 0.00780 -1.79282 D4 -0.00495 0.00009 0.00000 0.00409 0.00409 -0.00085 D5 -2.68669 0.00017 0.00000 0.00611 0.00612 -2.68057 D6 1.80412 0.00018 0.00000 0.00613 0.00613 1.81025 D7 -1.81280 -0.00002 0.00000 0.00118 0.00118 -1.81162 D8 1.78865 0.00006 0.00000 0.00320 0.00320 1.79185 D9 -0.00373 0.00007 0.00000 0.00321 0.00321 -0.00052 D10 3.01501 0.00004 0.00000 -0.00128 -0.00128 3.01373 D11 0.90500 0.00024 0.00000 0.00305 0.00305 0.90805 D12 -1.08869 0.00008 0.00000 0.00010 0.00009 -1.08859 D13 -1.25382 -0.00018 0.00000 -0.00484 -0.00484 -1.25865 D14 2.91936 0.00002 0.00000 -0.00051 -0.00050 2.91886 D15 0.92567 -0.00014 0.00000 -0.00346 -0.00346 0.92221 D16 0.88372 -0.00002 0.00000 -0.00111 -0.00110 0.88262 D17 -1.22629 0.00018 0.00000 0.00323 0.00323 -1.22306 D18 3.06321 0.00002 0.00000 0.00027 0.00027 3.06348 D19 -0.87891 0.00007 0.00000 -0.00276 -0.00275 -0.88166 D20 -3.06190 0.00007 0.00000 -0.00063 -0.00063 -3.06253 D21 1.22560 0.00003 0.00000 -0.00144 -0.00144 1.22416 D22 1.26262 0.00002 0.00000 -0.00288 -0.00288 1.25974 D23 -0.92038 0.00002 0.00000 -0.00075 -0.00076 -0.92114 D24 -2.91606 -0.00003 0.00000 -0.00156 -0.00157 -2.91763 D25 -3.01087 0.00007 0.00000 -0.00161 -0.00160 -3.01247 D26 1.08931 0.00007 0.00000 0.00052 0.00053 1.08984 D27 -0.90637 0.00003 0.00000 -0.00029 -0.00028 -0.90665 D28 -0.00214 0.00006 0.00000 0.00197 0.00197 -0.00017 D29 2.90518 0.00013 0.00000 0.00407 0.00407 2.90925 D30 -2.91295 0.00009 0.00000 0.00372 0.00373 -2.90922 D31 -0.00563 0.00017 0.00000 0.00583 0.00583 0.00020 D32 -1.88313 0.00013 0.00000 0.00157 0.00157 -1.88155 D33 0.09253 -0.00002 0.00000 -0.00081 -0.00081 0.09172 D34 2.79492 -0.00005 0.00000 -0.00179 -0.00179 2.79313 D35 1.02619 0.00011 0.00000 -0.00014 -0.00014 1.02605 D36 3.00185 -0.00004 0.00000 -0.00252 -0.00252 2.99933 D37 -0.57895 -0.00008 0.00000 -0.00350 -0.00350 -0.58245 D38 -1.02247 -0.00003 0.00000 -0.00368 -0.00369 -1.02615 D39 0.59059 -0.00024 0.00000 -0.00858 -0.00858 0.58201 D40 -2.99358 -0.00013 0.00000 -0.00609 -0.00609 -2.99968 D41 1.88362 0.00004 0.00000 -0.00180 -0.00180 1.88182 D42 -2.78651 -0.00017 0.00000 -0.00670 -0.00670 -2.79320 D43 -0.08750 -0.00007 0.00000 -0.00421 -0.00421 -0.09171 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000223 0.000300 YES Maximum Displacement 0.011697 0.001800 NO RMS Displacement 0.003423 0.001200 NO Predicted change in Energy=-1.768261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221070 0.899325 1.906450 2 1 0 3.048068 0.215189 1.875203 3 1 0 2.486785 1.936280 1.879704 4 6 0 1.032667 0.508313 2.479225 5 1 0 0.374052 1.240941 2.898853 6 1 0 0.939414 -0.478918 2.891157 7 6 0 -0.335245 1.135513 0.089509 8 1 0 -1.154497 1.830705 0.086105 9 6 0 0.869321 1.531350 -0.490939 10 1 0 0.929276 2.515406 -0.918171 11 6 0 -0.415189 0.021489 0.882978 12 1 0 -1.319967 -0.188789 1.422660 13 1 0 0.199903 -0.833858 0.691631 14 6 0 2.025460 0.823377 -0.293301 15 1 0 2.004169 -0.240956 -0.177931 16 1 0 2.962133 1.217982 -0.641192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073752 0.000000 3 H 1.070793 1.810307 0.000000 4 C 1.375959 2.124290 2.124376 0.000000 5 H 2.124392 3.041446 2.446590 1.070797 0.000000 6 H 2.124110 2.441387 3.041476 1.073782 1.810417 7 C 3.145124 3.934781 3.436551 2.824058 2.899420 8 H 3.946590 4.844823 4.060428 3.501346 3.255124 9 C 2.823855 3.475320 2.898295 3.145658 3.438070 10 H 3.501276 4.193234 3.254125 3.947330 4.062291 11 C 2.961072 3.607794 3.616814 2.209364 2.484697 12 H 3.735905 4.409958 4.383626 2.671548 2.663264 13 H 2.926572 3.257820 3.783519 2.385458 3.034296 14 C 2.209736 2.473464 2.484618 2.961723 3.618198 15 H 2.385776 2.348010 3.034326 2.926721 3.784165 16 H 2.672302 2.710207 2.663987 3.736773 4.385272 6 7 8 9 10 6 H 0.000000 7 C 3.475683 0.000000 8 H 4.193702 1.074466 0.000000 9 C 3.935056 1.394484 2.125660 0.000000 10 H 4.845313 2.125685 2.412363 1.074471 0.000000 11 C 2.473487 1.370049 2.110650 2.411907 3.357282 12 H 2.710251 2.121497 2.427369 3.378420 4.225075 13 H 2.347504 2.127759 3.049747 2.727784 3.786954 14 C 3.607802 2.411825 3.357199 1.370017 2.110698 15 H 3.257243 2.727462 3.786643 2.127657 3.049735 16 H 4.410028 3.378376 4.225047 2.121471 2.427454 11 12 13 14 15 11 C 0.000000 12 H 1.074289 0.000000 13 H 1.070781 1.805692 0.000000 14 C 2.825495 3.893698 2.655029 0.000000 15 H 2.654750 3.689783 2.088791 1.070778 0.000000 16 H 3.893712 4.957305 3.690038 1.074289 1.805769 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 1.528740 -0.689587 -0.230597 2 1 0 2.035894 -1.223392 0.550934 3 1 0 1.421882 -1.224450 -1.152063 4 6 0 1.530604 0.686370 -0.230152 5 1 0 1.425983 1.222136 -1.151355 6 1 0 2.038961 1.217992 0.552127 7 6 0 -1.292781 0.698657 -0.290584 8 1 0 -1.828107 1.208243 -1.070473 9 6 0 -1.294470 -0.695826 -0.290610 10 1 0 -1.831155 -1.204118 -1.070415 11 6 0 -0.426128 1.413154 0.493916 12 1 0 -0.353913 2.478954 0.380101 13 1 0 -0.122181 1.044598 1.452223 14 6 0 -0.429687 -1.412339 0.494059 15 1 0 -0.124824 -1.044192 1.452230 16 1 0 -0.360199 -2.478347 0.380503 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4445821 3.6244584 2.3543975 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5491289544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.000045 0.000403 0.004075 Ang= 0.47 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208367 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025704 -0.000005189 0.000006684 2 1 0.000001690 -0.000008182 0.000016183 3 1 -0.000018889 0.000003214 0.000041842 4 6 0.000090415 -0.000031406 -0.000052432 5 1 0.000014976 0.000015496 -0.000019885 6 1 -0.000005072 0.000022647 0.000025870 7 6 0.000007743 -0.000011619 -0.000059619 8 1 0.000011912 0.000021516 0.000027763 9 6 -0.000073793 -0.000067536 -0.000057392 10 1 0.000007630 0.000015021 0.000039212 11 6 0.000027377 0.000063842 -0.000008341 12 1 -0.000003098 -0.000024972 -0.000011473 13 1 0.000013225 0.000002816 -0.000003668 14 6 -0.000068173 0.000034964 0.000037757 15 1 0.000006371 -0.000005832 0.000010380 16 1 0.000013391 -0.000024781 0.000007117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090415 RMS 0.000032782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103306 RMS 0.000021511 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 14 15 16 17 18 19 20 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.06915 0.00191 0.01370 0.01738 0.01764 Eigenvalues --- 0.02198 0.02205 0.02448 0.03074 0.03922 Eigenvalues --- 0.04064 0.04285 0.04580 0.05109 0.05489 Eigenvalues --- 0.06250 0.06449 0.07008 0.07194 0.07490 Eigenvalues --- 0.08044 0.10181 0.10586 0.13965 0.15153 Eigenvalues --- 0.15609 0.17967 0.18664 0.39811 0.39887 Eigenvalues --- 0.39993 0.40015 0.40045 0.40402 0.40523 Eigenvalues --- 0.40578 0.40683 0.40859 0.42627 0.49732 Eigenvalues --- 0.50753 0.57834 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 R3 1 0.59250 0.57978 0.19054 -0.17214 -0.15663 D42 D37 D39 D34 R9 1 -0.14298 0.14294 -0.13786 0.13223 0.11074 RFO step: Lambda0=1.627638316D-09 Lambda=-4.19163808D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00053289 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02910 0.00001 0.00000 0.00002 0.00002 2.02912 R2 2.02351 0.00000 0.00000 0.00001 0.00001 2.02351 R3 2.60019 -0.00010 0.00000 -0.00011 -0.00011 2.60008 R4 4.17580 0.00000 0.00000 -0.00038 -0.00038 4.17541 R5 2.02351 -0.00001 0.00000 0.00000 0.00000 2.02351 R6 2.02915 -0.00001 0.00000 -0.00004 -0.00004 2.02912 R7 4.17509 0.00002 0.00000 0.00029 0.00029 4.17539 R8 2.03045 0.00000 0.00000 0.00001 0.00001 2.03045 R9 2.63519 -0.00009 0.00000 -0.00011 -0.00011 2.63508 R10 2.58902 -0.00003 0.00000 -0.00006 -0.00006 2.58896 R11 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 R12 2.58896 -0.00001 0.00000 -0.00001 -0.00001 2.58895 R13 2.03011 0.00000 0.00000 0.00001 0.00001 2.03012 R14 2.02348 0.00001 0.00000 0.00002 0.00002 2.02350 R15 2.02348 0.00001 0.00000 0.00001 0.00001 2.02349 R16 2.03011 0.00000 0.00000 0.00000 0.00000 2.03011 A1 2.00994 0.00001 0.00000 0.00015 0.00015 2.01008 A2 2.09009 -0.00001 0.00000 -0.00006 -0.00006 2.09002 A3 1.58811 0.00003 0.00000 0.00049 0.00049 1.58860 A4 2.09430 -0.00001 0.00000 -0.00030 -0.00030 2.09399 A5 1.60119 0.00004 0.00000 0.00038 0.00038 1.60156 A6 1.90516 -0.00005 0.00000 -0.00029 -0.00029 1.90487 A7 2.09432 -0.00001 0.00000 -0.00034 -0.00034 2.09397 A8 2.08975 0.00000 0.00000 0.00037 0.00037 2.09012 A9 1.90484 0.00002 0.00000 0.00007 0.00007 1.90491 A10 2.01008 0.00000 0.00000 -0.00005 -0.00005 2.01003 A11 1.60162 -0.00001 0.00000 -0.00011 -0.00011 1.60151 A12 1.58847 0.00000 0.00000 0.00008 0.00008 1.58855 A13 2.06423 0.00001 0.00000 0.00005 0.00005 2.06428 A14 2.07538 0.00002 0.00000 0.00010 0.00010 2.07549 A15 2.12033 -0.00003 0.00000 -0.00025 -0.00025 2.12008 A16 2.06426 0.00000 0.00000 0.00001 0.00001 2.06427 A17 2.12025 -0.00001 0.00000 -0.00015 -0.00015 2.12010 A18 2.07550 0.00000 0.00000 -0.00005 -0.00005 2.07545 A19 1.77320 0.00004 0.00000 -0.00003 -0.00003 1.77317 A20 1.80503 0.00000 0.00000 0.00014 0.00014 1.80517 A21 1.49942 -0.00002 0.00000 0.00003 0.00003 1.49944 A22 2.09353 -0.00001 0.00000 0.00017 0.00017 2.09370 A23 2.10891 0.00000 0.00000 -0.00012 -0.00012 2.10879 A24 2.00117 0.00000 0.00000 -0.00012 -0.00012 2.00105 A25 1.77272 0.00005 0.00000 0.00055 0.00055 1.77327 A26 1.49940 -0.00002 0.00000 -0.00022 -0.00022 1.49918 A27 1.80551 -0.00003 0.00000 -0.00029 -0.00029 1.80522 A28 2.10879 0.00001 0.00000 0.00004 0.00004 2.10883 A29 2.09353 0.00000 0.00000 0.00019 0.00019 2.09372 A30 2.00131 -0.00001 0.00000 -0.00028 -0.00028 2.00102 D1 2.67927 0.00000 0.00000 0.00065 0.00065 2.67992 D2 -0.00045 0.00001 0.00000 0.00071 0.00071 0.00026 D3 -1.79282 -0.00001 0.00000 0.00038 0.00038 -1.79243 D4 -0.00085 0.00001 0.00000 0.00115 0.00115 0.00030 D5 -2.68057 0.00002 0.00000 0.00122 0.00122 -2.67936 D6 1.81025 0.00001 0.00000 0.00089 0.00089 1.81113 D7 -1.81162 -0.00001 0.00000 0.00103 0.00103 -1.81059 D8 1.79185 0.00001 0.00000 0.00109 0.00109 1.79294 D9 -0.00052 -0.00001 0.00000 0.00077 0.00077 0.00025 D10 3.01373 0.00000 0.00000 -0.00050 -0.00050 3.01322 D11 0.90805 -0.00001 0.00000 -0.00052 -0.00052 0.90753 D12 -1.08859 0.00001 0.00000 -0.00017 -0.00017 -1.08877 D13 -1.25865 0.00001 0.00000 -0.00032 -0.00032 -1.25898 D14 2.91886 0.00001 0.00000 -0.00034 -0.00034 2.91851 D15 0.92221 0.00002 0.00000 0.00000 0.00000 0.92222 D16 0.88262 0.00001 0.00000 -0.00057 -0.00057 0.88205 D17 -1.22306 0.00000 0.00000 -0.00059 -0.00059 -1.22365 D18 3.06348 0.00001 0.00000 -0.00024 -0.00024 3.06324 D19 -0.88166 -0.00001 0.00000 -0.00084 -0.00084 -0.88250 D20 -3.06253 -0.00001 0.00000 -0.00108 -0.00108 -3.06360 D21 1.22416 0.00000 0.00000 -0.00096 -0.00096 1.22320 D22 1.25974 -0.00002 0.00000 -0.00125 -0.00125 1.25849 D23 -0.92114 -0.00002 0.00000 -0.00148 -0.00148 -0.92262 D24 -2.91763 -0.00001 0.00000 -0.00137 -0.00137 -2.91900 D25 -3.01247 -0.00001 0.00000 -0.00129 -0.00129 -3.01377 D26 1.08984 -0.00002 0.00000 -0.00153 -0.00153 1.08831 D27 -0.90665 -0.00001 0.00000 -0.00142 -0.00142 -0.90807 D28 -0.00017 0.00000 0.00000 0.00022 0.00022 0.00005 D29 2.90925 -0.00003 0.00000 -0.00071 -0.00071 2.90854 D30 -2.90922 0.00001 0.00000 0.00071 0.00071 -2.90852 D31 0.00020 -0.00001 0.00000 -0.00023 -0.00023 -0.00002 D32 -1.88155 0.00001 0.00000 0.00064 0.00064 -1.88091 D33 0.09172 0.00002 0.00000 0.00087 0.00087 0.09259 D34 2.79313 0.00001 0.00000 0.00065 0.00065 2.79378 D35 1.02605 -0.00001 0.00000 0.00015 0.00015 1.02620 D36 2.99933 0.00001 0.00000 0.00038 0.00038 2.99971 D37 -0.58245 -0.00001 0.00000 0.00016 0.00016 -0.58229 D38 -1.02615 0.00000 0.00000 0.00005 0.00005 -1.02610 D39 0.58201 0.00001 0.00000 0.00014 0.00014 0.58215 D40 -2.99968 0.00001 0.00000 -0.00007 -0.00007 -2.99975 D41 1.88182 -0.00003 0.00000 -0.00088 -0.00088 1.88094 D42 -2.79320 -0.00002 0.00000 -0.00079 -0.00079 -2.79400 D43 -0.09171 -0.00002 0.00000 -0.00100 -0.00100 -0.09270 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001827 0.001800 NO RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-2.087663D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221367 0.899057 1.906368 2 1 0 3.048073 0.214540 1.875322 3 1 0 2.487427 1.935940 1.880088 4 6 0 1.032803 0.508596 2.479044 5 1 0 0.374393 1.241855 2.897886 6 1 0 0.938956 -0.478226 2.891771 7 6 0 -0.335514 1.135415 0.089358 8 1 0 -1.154710 1.830681 0.086423 9 6 0 0.868968 1.531355 -0.491053 10 1 0 0.929059 2.515677 -0.917646 11 6 0 -0.415033 0.021313 0.882704 12 1 0 -1.319720 -0.189612 1.422294 13 1 0 0.200430 -0.833734 0.691162 14 6 0 2.025110 0.823476 -0.293133 15 1 0 2.003914 -0.240859 -0.177703 16 1 0 2.961897 1.217875 -0.640946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073765 0.000000 3 H 1.070796 1.810405 0.000000 4 C 1.375901 2.124209 2.124144 0.000000 5 H 2.124132 3.041313 2.445931 1.070795 0.000000 6 H 2.124267 2.441612 3.041293 1.073764 1.810373 7 C 3.145637 3.935269 3.437521 2.824144 2.898815 8 H 3.946900 4.845148 4.061216 3.501108 3.254104 9 C 2.824254 3.475951 2.899208 3.145530 3.437052 10 H 3.501225 4.193582 3.254524 3.946725 4.060611 11 C 2.961238 3.607732 3.617298 2.209519 2.484729 12 H 3.736151 4.409784 4.384280 2.671812 2.663923 13 H 2.926343 3.257329 3.783516 2.385627 3.034463 14 C 2.209533 2.473753 2.484794 2.961214 3.616976 15 H 2.385381 2.347886 3.034261 2.926267 3.783256 16 H 2.671860 2.710297 2.663898 3.736149 4.383958 6 7 8 9 10 6 H 0.000000 7 C 3.475864 0.000000 8 H 4.193383 1.074470 0.000000 9 C 3.935329 1.394426 2.125641 0.000000 10 H 4.845123 2.125635 2.412357 1.074468 0.000000 11 C 2.473697 1.370016 2.110687 2.411658 3.357037 12 H 2.710033 2.121574 2.427624 3.378310 4.225034 13 H 2.348294 2.127664 3.049791 2.727311 3.786518 14 C 3.608016 2.411670 3.357050 1.370011 2.110661 15 H 3.257629 2.727338 3.786548 2.127682 3.049806 16 H 4.410117 3.378322 4.225050 2.121577 2.427609 11 12 13 14 15 11 C 0.000000 12 H 1.074293 0.000000 13 H 1.070789 1.805631 0.000000 14 C 2.824953 3.893190 2.654175 0.000000 15 H 2.654147 3.689059 2.087817 1.070786 0.000000 16 H 3.893189 4.956835 3.689080 1.074287 1.805610 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 1.529851 -0.687812 -0.230259 2 1 0 2.037825 -1.220437 0.551562 3 1 0 1.424270 -1.222974 -1.151702 4 6 0 1.529622 0.688089 -0.230438 5 1 0 1.423584 1.222957 -1.151999 6 1 0 2.037593 1.221175 0.551069 7 6 0 -1.293868 0.697109 -0.290567 8 1 0 -1.829460 1.206049 -1.070700 9 6 0 -1.293743 -0.697316 -0.290599 10 1 0 -1.829205 -1.206308 -1.070785 11 6 0 -0.428040 1.412420 0.494047 12 1 0 -0.357139 2.478371 0.380792 13 1 0 -0.123650 1.043858 1.452221 14 6 0 -0.427786 -1.412533 0.493947 15 1 0 -0.123305 -1.043960 1.452085 16 1 0 -0.356725 -2.478465 0.380666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455325 3.6240145 2.3545089 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5540743728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000029 -0.000003 -0.000639 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208562 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010588 -0.000008836 -0.000000716 2 1 0.000004757 0.000007558 0.000003337 3 1 -0.000001482 -0.000000206 -0.000004164 4 6 -0.000008363 0.000005293 -0.000011011 5 1 0.000005405 0.000002023 0.000007453 6 1 0.000000566 -0.000000825 -0.000004836 7 6 -0.000004284 -0.000001114 -0.000004941 8 1 0.000001512 0.000001321 0.000004833 9 6 0.000001709 0.000007513 -0.000003023 10 1 -0.000000447 0.000001147 -0.000002004 11 6 -0.000002528 -0.000006242 0.000011560 12 1 0.000001189 -0.000001263 -0.000000475 13 1 0.000004065 0.000002822 0.000000742 14 6 0.000014303 -0.000011487 0.000013382 15 1 -0.000008597 -0.000000664 -0.000010363 16 1 0.000002782 0.000002960 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014303 RMS 0.000005952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009714 RMS 0.000003153 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 11 14 15 16 17 18 19 20 22 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.06907 0.00189 0.01328 0.01749 0.01759 Eigenvalues --- 0.02158 0.02263 0.02491 0.03074 0.03916 Eigenvalues --- 0.04078 0.04263 0.04596 0.05117 0.05488 Eigenvalues --- 0.06251 0.06446 0.07008 0.07208 0.07481 Eigenvalues --- 0.07996 0.10181 0.10587 0.13959 0.15153 Eigenvalues --- 0.15610 0.18020 0.18674 0.39811 0.39886 Eigenvalues --- 0.39993 0.40016 0.40044 0.40402 0.40521 Eigenvalues --- 0.40578 0.40683 0.40861 0.42592 0.49734 Eigenvalues --- 0.50781 0.57899 Eigenvectors required to have negative eigenvalues: R4 R7 D1 D5 R3 1 0.59101 0.58044 0.18651 -0.17666 -0.15738 D37 D42 D39 D34 R9 1 0.14194 -0.14124 -0.13832 0.13037 0.10972 RFO step: Lambda0=1.314635532D-09 Lambda=-1.49759284D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010851 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R2 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R3 2.60008 -0.00001 0.00000 -0.00003 -0.00003 2.60004 R4 4.17541 0.00000 0.00000 0.00011 0.00011 4.17553 R5 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R6 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R7 4.17539 -0.00001 0.00000 0.00002 0.00002 4.17541 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.63508 0.00001 0.00000 0.00004 0.00004 2.63512 R10 2.58896 0.00001 0.00000 -0.00001 -0.00001 2.58895 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.58895 0.00001 0.00000 0.00000 0.00000 2.58895 R13 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R14 2.02350 0.00000 0.00000 -0.00001 -0.00001 2.02349 R15 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R16 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 A1 2.01008 0.00000 0.00000 -0.00004 -0.00004 2.01004 A2 2.09002 0.00000 0.00000 0.00009 0.00009 2.09011 A3 1.58860 0.00000 0.00000 -0.00003 -0.00003 1.58857 A4 2.09399 0.00000 0.00000 -0.00002 -0.00002 2.09397 A5 1.60156 0.00000 0.00000 -0.00007 -0.00007 1.60149 A6 1.90487 0.00001 0.00000 0.00002 0.00002 1.90489 A7 2.09397 0.00000 0.00000 -0.00001 -0.00001 2.09396 A8 2.09012 0.00000 0.00000 -0.00001 -0.00001 2.09011 A9 1.90491 0.00000 0.00000 -0.00002 -0.00002 1.90488 A10 2.01003 0.00000 0.00000 0.00002 0.00002 2.01005 A11 1.60151 0.00000 0.00000 0.00003 0.00003 1.60154 A12 1.58855 0.00000 0.00000 -0.00002 -0.00002 1.58853 A13 2.06428 0.00000 0.00000 -0.00001 -0.00001 2.06426 A14 2.07549 0.00000 0.00000 -0.00001 -0.00001 2.07548 A15 2.12008 0.00000 0.00000 0.00000 0.00000 2.12008 A16 2.06427 0.00000 0.00000 -0.00001 -0.00001 2.06426 A17 2.12010 0.00000 0.00000 -0.00001 -0.00001 2.12009 A18 2.07545 0.00000 0.00000 0.00002 0.00002 2.07548 A19 1.77317 0.00000 0.00000 -0.00001 -0.00001 1.77316 A20 1.80517 0.00000 0.00000 -0.00001 -0.00001 1.80516 A21 1.49944 0.00000 0.00000 -0.00008 -0.00008 1.49937 A22 2.09370 0.00000 0.00000 0.00004 0.00004 2.09374 A23 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A24 2.00105 0.00000 0.00000 0.00001 0.00001 2.00106 A25 1.77327 -0.00001 0.00000 -0.00011 -0.00011 1.77316 A26 1.49918 0.00001 0.00000 0.00017 0.00017 1.49935 A27 1.80522 0.00000 0.00000 -0.00001 -0.00001 1.80521 A28 2.10883 0.00000 0.00000 -0.00005 -0.00005 2.10878 A29 2.09372 0.00000 0.00000 0.00000 0.00000 2.09372 A30 2.00102 0.00000 0.00000 0.00004 0.00004 2.00106 D1 2.67992 -0.00001 0.00000 -0.00020 -0.00020 2.67972 D2 0.00026 0.00000 0.00000 -0.00021 -0.00021 0.00005 D3 -1.79243 0.00000 0.00000 -0.00017 -0.00017 -1.79261 D4 0.00030 0.00000 0.00000 -0.00026 -0.00026 0.00004 D5 -2.67936 0.00000 0.00000 -0.00027 -0.00027 -2.67963 D6 1.81113 0.00000 0.00000 -0.00023 -0.00023 1.81090 D7 -1.81059 0.00000 0.00000 -0.00017 -0.00017 -1.81076 D8 1.79294 0.00000 0.00000 -0.00019 -0.00019 1.79275 D9 0.00025 0.00000 0.00000 -0.00015 -0.00015 0.00010 D10 3.01322 0.00000 0.00000 0.00027 0.00027 3.01349 D11 0.90753 0.00001 0.00000 0.00030 0.00030 0.90782 D12 -1.08877 0.00000 0.00000 0.00022 0.00022 -1.08855 D13 -1.25898 0.00000 0.00000 0.00022 0.00022 -1.25875 D14 2.91851 0.00000 0.00000 0.00025 0.00025 2.91876 D15 0.92222 0.00000 0.00000 0.00018 0.00018 0.92239 D16 0.88205 0.00000 0.00000 0.00018 0.00018 0.88223 D17 -1.22365 0.00000 0.00000 0.00020 0.00020 -1.22344 D18 3.06324 0.00000 0.00000 0.00013 0.00013 3.06337 D19 -0.88250 0.00000 0.00000 0.00009 0.00009 -0.88240 D20 -3.06360 0.00000 0.00000 0.00006 0.00006 -3.06355 D21 1.22320 0.00000 0.00000 0.00007 0.00007 1.22327 D22 1.25849 0.00000 0.00000 0.00009 0.00009 1.25858 D23 -0.92262 0.00000 0.00000 0.00006 0.00006 -0.92256 D24 -2.91900 0.00000 0.00000 0.00007 0.00007 -2.91893 D25 -3.01377 0.00000 0.00000 0.00012 0.00012 -3.01365 D26 1.08831 0.00000 0.00000 0.00008 0.00008 1.08839 D27 -0.90807 0.00000 0.00000 0.00009 0.00009 -0.90798 D28 0.00005 0.00000 0.00000 -0.00006 -0.00006 -0.00001 D29 2.90854 0.00000 0.00000 -0.00005 -0.00005 2.90849 D30 -2.90852 0.00000 0.00000 0.00003 0.00003 -2.90849 D31 -0.00002 0.00000 0.00000 0.00004 0.00004 0.00002 D32 -1.88091 0.00000 0.00000 0.00012 0.00012 -1.88079 D33 0.09259 0.00000 0.00000 0.00012 0.00012 0.09271 D34 2.79378 0.00001 0.00000 0.00022 0.00022 2.79400 D35 1.02620 0.00000 0.00000 0.00003 0.00003 1.02623 D36 2.99971 0.00000 0.00000 0.00003 0.00003 2.99973 D37 -0.58229 0.00000 0.00000 0.00013 0.00013 -0.58216 D38 -1.02610 0.00000 0.00000 -0.00008 -0.00008 -1.02618 D39 0.58215 0.00001 0.00000 0.00004 0.00004 0.58219 D40 -2.99975 0.00000 0.00000 0.00001 0.00001 -2.99974 D41 1.88094 0.00000 0.00000 -0.00007 -0.00007 1.88086 D42 -2.79400 0.00001 0.00000 0.00005 0.00005 -2.79395 D43 -0.09270 0.00000 0.00000 0.00002 0.00002 -0.09269 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000444 0.001800 YES RMS Displacement 0.000109 0.001200 YES Predicted change in Energy=-6.830658D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3759 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2095 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0708 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0738 -DE/DX = 0.0 ! ! R7 R(4,11) 2.2095 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0745 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3944 -DE/DX = 0.0 ! ! R10 R(7,11) 1.37 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0745 -DE/DX = 0.0 ! ! R12 R(9,14) 1.37 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.1693 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7494 -DE/DX = 0.0 ! ! A3 A(2,1,14) 91.0198 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9769 -DE/DX = 0.0 ! ! A5 A(3,1,14) 91.7628 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.1409 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9758 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.755 -DE/DX = 0.0 ! ! A9 A(1,4,11) 109.143 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.1662 -DE/DX = 0.0 ! ! A11 A(5,4,11) 91.7596 -DE/DX = 0.0 ! ! A12 A(6,4,11) 91.0172 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.2743 -DE/DX = 0.0 ! ! A14 A(8,7,11) 118.9165 -DE/DX = 0.0 ! ! A15 A(9,7,11) 121.4715 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.2739 -DE/DX = 0.0 ! ! A17 A(7,9,14) 121.4729 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.9147 -DE/DX = 0.0 ! ! A19 A(4,11,7) 101.5953 -DE/DX = 0.0 ! ! A20 A(4,11,12) 103.4287 -DE/DX = 0.0 ! ! A21 A(4,11,13) 85.9118 -DE/DX = 0.0 ! ! A22 A(7,11,12) 119.9602 -DE/DX = 0.0 ! ! A23 A(7,11,13) 120.8248 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.6515 -DE/DX = 0.0 ! ! A25 A(1,14,9) 101.6009 -DE/DX = 0.0 ! ! A26 A(1,14,15) 85.8969 -DE/DX = 0.0 ! ! A27 A(1,14,16) 103.4313 -DE/DX = 0.0 ! ! A28 A(9,14,15) 120.8272 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.9614 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6502 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 153.5479 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0149 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.6989 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0173 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -153.5158 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 103.7704 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -103.739 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 102.7279 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) 0.0141 -DE/DX = 0.0 ! ! D10 D(2,1,14,9) 172.645 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 51.9975 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -62.3819 -DE/DX = 0.0 ! ! D13 D(3,1,14,9) -72.134 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 167.2184 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 52.8391 -DE/DX = 0.0 ! ! D16 D(4,1,14,9) 50.5376 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -70.1099 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 175.5107 -DE/DX = 0.0 ! ! D19 D(1,4,11,7) -50.5634 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -175.5316 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 70.0844 -DE/DX = 0.0 ! ! D22 D(5,4,11,7) 72.1062 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -52.8621 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) -167.2461 -DE/DX = 0.0 ! ! D25 D(6,4,11,7) -172.6762 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) 62.3556 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) -52.0284 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.003 -DE/DX = 0.0 ! ! D29 D(8,7,9,14) 166.6473 -DE/DX = 0.0 ! ! D30 D(11,7,9,10) -166.6457 -DE/DX = 0.0 ! ! D31 D(11,7,9,14) -0.0013 -DE/DX = 0.0 ! ! D32 D(8,7,11,4) -107.7683 -DE/DX = 0.0 ! ! D33 D(8,7,11,12) 5.3052 -DE/DX = 0.0 ! ! D34 D(8,7,11,13) 160.072 -DE/DX = 0.0 ! ! D35 D(9,7,11,4) 58.797 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) 171.8705 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -33.3627 -DE/DX = 0.0 ! ! D38 D(7,9,14,1) -58.7914 -DE/DX = 0.0 ! ! D39 D(7,9,14,15) 33.3546 -DE/DX = 0.0 ! ! D40 D(7,9,14,16) -171.8727 -DE/DX = 0.0 ! ! D41 D(10,9,14,1) 107.7697 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) -160.0842 -DE/DX = 0.0 ! ! D43 D(10,9,14,16) -5.3116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221367 0.899057 1.906368 2 1 0 3.048073 0.214540 1.875322 3 1 0 2.487427 1.935940 1.880088 4 6 0 1.032803 0.508596 2.479044 5 1 0 0.374393 1.241855 2.897886 6 1 0 0.938956 -0.478226 2.891771 7 6 0 -0.335514 1.135415 0.089358 8 1 0 -1.154710 1.830681 0.086423 9 6 0 0.868968 1.531355 -0.491053 10 1 0 0.929059 2.515677 -0.917646 11 6 0 -0.415033 0.021313 0.882704 12 1 0 -1.319720 -0.189612 1.422294 13 1 0 0.200430 -0.833734 0.691162 14 6 0 2.025110 0.823476 -0.293133 15 1 0 2.003914 -0.240859 -0.177703 16 1 0 2.961897 1.217875 -0.640946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073765 0.000000 3 H 1.070796 1.810405 0.000000 4 C 1.375901 2.124209 2.124144 0.000000 5 H 2.124132 3.041313 2.445931 1.070795 0.000000 6 H 2.124267 2.441612 3.041293 1.073764 1.810373 7 C 3.145637 3.935269 3.437521 2.824144 2.898815 8 H 3.946900 4.845148 4.061216 3.501108 3.254104 9 C 2.824254 3.475951 2.899208 3.145530 3.437052 10 H 3.501225 4.193582 3.254524 3.946725 4.060611 11 C 2.961238 3.607732 3.617298 2.209519 2.484729 12 H 3.736151 4.409784 4.384280 2.671812 2.663923 13 H 2.926343 3.257329 3.783516 2.385627 3.034463 14 C 2.209533 2.473753 2.484794 2.961214 3.616976 15 H 2.385381 2.347886 3.034261 2.926267 3.783256 16 H 2.671860 2.710297 2.663898 3.736149 4.383958 6 7 8 9 10 6 H 0.000000 7 C 3.475864 0.000000 8 H 4.193383 1.074470 0.000000 9 C 3.935329 1.394426 2.125641 0.000000 10 H 4.845123 2.125635 2.412357 1.074468 0.000000 11 C 2.473697 1.370016 2.110687 2.411658 3.357037 12 H 2.710033 2.121574 2.427624 3.378310 4.225034 13 H 2.348294 2.127664 3.049791 2.727311 3.786518 14 C 3.608016 2.411670 3.357050 1.370011 2.110661 15 H 3.257629 2.727338 3.786548 2.127682 3.049806 16 H 4.410117 3.378322 4.225050 2.121577 2.427609 11 12 13 14 15 11 C 0.000000 12 H 1.074293 0.000000 13 H 1.070789 1.805631 0.000000 14 C 2.824953 3.893190 2.654175 0.000000 15 H 2.654147 3.689059 2.087817 1.070786 0.000000 16 H 3.893189 4.956835 3.689080 1.074287 1.805610 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 1.529851 -0.687812 -0.230259 2 1 0 2.037825 -1.220437 0.551562 3 1 0 1.424270 -1.222974 -1.151702 4 6 0 1.529622 0.688089 -0.230438 5 1 0 1.423584 1.222957 -1.151999 6 1 0 2.037593 1.221175 0.551069 7 6 0 -1.293868 0.697109 -0.290567 8 1 0 -1.829460 1.206049 -1.070700 9 6 0 -1.293743 -0.697316 -0.290599 10 1 0 -1.829205 -1.206308 -1.070785 11 6 0 -0.428040 1.412420 0.494047 12 1 0 -0.357139 2.478371 0.380792 13 1 0 -0.123650 1.043858 1.452221 14 6 0 -0.427786 -1.412533 0.493947 15 1 0 -0.123305 -1.043960 1.452085 16 1 0 -0.356725 -2.478465 0.380666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455325 3.6240145 2.3545089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16236 -11.16213 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01490 -0.97892 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63968 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51452 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32853 0.33399 0.33554 0.35652 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44671 0.49573 0.53393 Alpha virt. eigenvalues -- 0.60227 0.66368 0.83946 0.88185 0.92841 Alpha virt. eigenvalues -- 0.97468 1.00369 1.00718 1.02727 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08638 1.10664 1.12708 1.18703 Alpha virt. eigenvalues -- 1.20796 1.30190 1.31991 1.32446 1.33318 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39956 1.42614 1.44079 Alpha virt. eigenvalues -- 1.47231 1.52607 1.57273 1.63114 1.67554 Alpha virt. eigenvalues -- 1.78623 1.88037 1.92909 2.21315 2.29888 Alpha virt. eigenvalues -- 2.77295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343578 0.392401 0.396626 0.439429 -0.046144 -0.049498 2 H 0.392401 0.478611 -0.024573 -0.049510 0.002164 -0.002415 3 H 0.396626 -0.024573 0.461710 -0.046142 -0.002517 0.002163 4 C 0.439429 -0.049510 -0.046142 5.343561 0.396618 0.392404 5 H -0.046144 0.002164 -0.002517 0.396618 0.461731 -0.024575 6 H -0.049498 -0.002415 0.002163 0.392404 -0.024575 0.478584 7 C -0.023486 0.000116 0.000716 -0.028689 -0.003434 0.000491 8 H -0.000030 0.000001 0.000006 0.000679 0.000067 -0.000006 9 C -0.028678 0.000492 -0.003434 -0.023492 0.000718 0.000116 10 H 0.000679 -0.000006 0.000067 -0.000030 0.000006 0.000001 11 C -0.016156 0.001089 0.000841 0.057189 -0.010063 -0.010775 12 H 0.000407 -0.000009 -0.000011 -0.005135 -0.000223 -0.000034 13 H -0.004678 0.000160 0.000012 -0.018154 0.000591 -0.001611 14 C 0.057179 -0.010773 -0.010061 -0.016157 0.000841 0.001090 15 H -0.018162 -0.001611 0.000590 -0.004678 0.000012 0.000160 16 H -0.005133 -0.000034 -0.000223 0.000408 -0.000011 -0.000009 7 8 9 10 11 12 1 C -0.023486 -0.000030 -0.028678 0.000679 -0.016156 0.000407 2 H 0.000116 0.000001 0.000492 -0.000006 0.001089 -0.000009 3 H 0.000716 0.000006 -0.003434 0.000067 0.000841 -0.000011 4 C -0.028689 0.000679 -0.023492 -0.000030 0.057189 -0.005135 5 H -0.003434 0.000067 0.000718 0.000006 -0.010063 -0.000223 6 H 0.000491 -0.000006 0.000116 0.000001 -0.010775 -0.000034 7 C 5.237742 0.406086 0.426753 -0.038916 0.464812 -0.046108 8 H 0.406086 0.451163 -0.038916 -0.001634 -0.038990 -0.002546 9 C 0.426753 -0.038916 5.237733 0.406087 -0.101942 0.003348 10 H -0.038916 -0.001634 0.406087 0.451169 0.002420 -0.000044 11 C 0.464812 -0.038990 -0.101942 0.002420 5.307996 0.391032 12 H -0.046108 -0.002546 0.003348 -0.000044 0.391032 0.470330 13 H -0.053647 0.001903 0.000359 0.000042 0.400319 -0.024173 14 C -0.101934 0.002420 0.464819 -0.038994 -0.029682 0.000194 15 H 0.000360 0.000042 -0.053642 0.001903 -0.000045 -0.000035 16 H 0.003348 -0.000044 -0.046106 -0.002546 0.000194 -0.000001 13 14 15 16 1 C -0.004678 0.057179 -0.018162 -0.005133 2 H 0.000160 -0.010773 -0.001611 -0.000034 3 H 0.000012 -0.010061 0.000590 -0.000223 4 C -0.018154 -0.016157 -0.004678 0.000408 5 H 0.000591 0.000841 0.000012 -0.000011 6 H -0.001611 0.001090 0.000160 -0.000009 7 C -0.053647 -0.101934 0.000360 0.003348 8 H 0.001903 0.002420 0.000042 -0.000044 9 C 0.000359 0.464819 -0.053642 -0.046106 10 H 0.000042 -0.038994 0.001903 -0.002546 11 C 0.400319 -0.029682 -0.000045 0.000194 12 H -0.024173 0.000194 -0.000035 -0.000001 13 H 0.464867 -0.000046 0.004265 -0.000035 14 C -0.000046 5.307974 0.400321 0.391034 15 H 0.004265 0.400321 0.464866 -0.024174 16 H -0.000035 0.391034 -0.024174 0.470325 Mulliken charges: 1 1 C -0.438332 2 H 0.213896 3 H 0.224228 4 C -0.438302 5 H 0.224219 6 H 0.213915 7 C -0.244210 8 H 0.219800 9 C -0.244215 10 H 0.219797 11 C -0.418239 12 H 0.213005 13 H 0.229827 14 C -0.418225 15 H 0.229830 16 H 0.213006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000208 4 C -0.000168 7 C -0.024410 9 C -0.024418 11 C 0.024593 14 C 0.024611 Electronic spatial extent (au): = 597.2441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5721 Y= 0.0002 Z= 0.0645 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4369 YY= -35.8794 ZZ= -37.4492 XY= -0.0008 XZ= 3.1317 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8484 YY= 2.7091 ZZ= 1.1393 XY= -0.0008 XZ= 3.1317 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5909 YYY= 0.0007 ZZZ= 0.4233 XYY= 1.5829 XXY= 0.0005 XXZ= -2.4925 XZZ= 1.1437 YZZ= -0.0002 YYZ= -1.1558 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1721 YYYY= -301.8657 ZZZZ= -99.5454 XXXY= -0.0031 XXXZ= 20.6215 YYYX= -0.0016 YYYZ= 0.0032 ZZZX= 4.3657 ZZZY= 0.0004 XXYY= -119.1885 XXZZ= -80.2036 YYZZ= -69.6681 XXYZ= 0.0023 YYXZ= 5.4945 ZZXY= -0.0019 N-N= 2.275540743728D+02 E-N=-9.934085566915D+02 KE= 2.311841435563D+02 1|1| IMPERIAL COLLEGE-CHWS-277|FTS|RHF|3-21G|C6H10|CYK13|15-Oct-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||3-3 TS||0,1|C,2.221367319,0.8990573011,1.9063678087|H,3 .0480734825,0.2145398302,1.875322202|H,2.4874266149,1.9359398193,1.880 0883281|C,1.0328028737,0.508595861,2.4790438198|H,0.3743925057,1.24185 53764,2.8978863124|H,0.9389556858,-0.4782259524,2.891771017|C,-0.33551 37492,1.1354149817,0.0893580212|H,-1.1547101222,1.8306809172,0.0864233 676|C,0.8689680725,1.5313554406,-0.4910534324|H,0.9290585386,2.5156772 177,-0.9176460136|C,-0.4150328755,0.0213128966,0.8827038952|H,-1.31972 00925,-0.1896115646,1.4222938958|H,0.2004297524,-0.833734471,0.6911621 042|C,2.0251103997,0.8234763733,-0.293133203|H,2.003913544,-0.24085860 21,-0.177702808|H,2.9618965029,1.2178745177,-0.6409457041||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6032086|RMSD=5.630e-009|RMSF=5.952e-00 6|Dipole=0.1116443,-0.069461,0.184419|Quadrupole=1.2213462,1.6741619,- 2.8955081,-0.4721713,-1.9673486,-1.2119264|PG=C01 [X(C6H10)]||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:44:09 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" ------ 3-3 TS ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.221367319,0.8990573011,1.9063678087 H,0,3.0480734825,0.2145398302,1.875322202 H,0,2.4874266149,1.9359398193,1.8800883281 C,0,1.0328028737,0.508595861,2.4790438198 H,0,0.3743925057,1.2418553764,2.8978863124 H,0,0.9389556858,-0.4782259524,2.891771017 C,0,-0.3355137492,1.1354149817,0.0893580212 H,0,-1.1547101222,1.8306809172,0.0864233676 C,0,0.8689680725,1.5313554406,-0.4910534324 H,0,0.9290585386,2.5156772177,-0.9176460136 C,0,-0.4150328755,0.0213128966,0.8827038952 H,0,-1.3197200925,-0.1896115646,1.4222938958 H,0,0.2004297524,-0.833734471,0.6911621042 C,0,2.0251103997,0.8234763733,-0.293133203 H,0,2.003913544,-0.2408586021,-0.177702808 H,0,2.9618965029,1.2178745177,-0.6409457041 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0708 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3759 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2095 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0708 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0738 calculate D2E/DX2 analytically ! ! R7 R(4,11) 2.2095 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0745 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3944 calculate D2E/DX2 analytically ! ! R10 R(7,11) 1.37 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0745 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.37 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0708 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0708 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 115.1693 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.7494 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 91.0198 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.9769 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 91.7628 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 109.1409 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9758 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.755 calculate D2E/DX2 analytically ! ! A9 A(1,4,11) 109.143 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 115.1662 calculate D2E/DX2 analytically ! ! A11 A(5,4,11) 91.7596 calculate D2E/DX2 analytically ! ! A12 A(6,4,11) 91.0172 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 118.2743 calculate D2E/DX2 analytically ! ! A14 A(8,7,11) 118.9165 calculate D2E/DX2 analytically ! ! A15 A(9,7,11) 121.4715 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 118.2739 calculate D2E/DX2 analytically ! ! A17 A(7,9,14) 121.4729 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.9147 calculate D2E/DX2 analytically ! ! A19 A(4,11,7) 101.5953 calculate D2E/DX2 analytically ! ! A20 A(4,11,12) 103.4287 calculate D2E/DX2 analytically ! ! A21 A(4,11,13) 85.9118 calculate D2E/DX2 analytically ! ! A22 A(7,11,12) 119.9602 calculate D2E/DX2 analytically ! ! A23 A(7,11,13) 120.8248 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.6515 calculate D2E/DX2 analytically ! ! A25 A(1,14,9) 101.6009 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 85.8969 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 103.4313 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 120.8272 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.9614 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.6502 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 153.5479 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0149 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,11) -102.6989 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) 0.0173 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) -153.5158 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,11) 103.7704 calculate D2E/DX2 analytically ! ! D7 D(14,1,4,5) -103.739 calculate D2E/DX2 analytically ! ! D8 D(14,1,4,6) 102.7279 calculate D2E/DX2 analytically ! ! D9 D(14,1,4,11) 0.0141 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,9) 172.645 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,15) 51.9975 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,16) -62.3819 calculate D2E/DX2 analytically ! ! D13 D(3,1,14,9) -72.134 calculate D2E/DX2 analytically ! ! D14 D(3,1,14,15) 167.2184 calculate D2E/DX2 analytically ! ! D15 D(3,1,14,16) 52.8391 calculate D2E/DX2 analytically ! ! D16 D(4,1,14,9) 50.5376 calculate D2E/DX2 analytically ! ! D17 D(4,1,14,15) -70.1099 calculate D2E/DX2 analytically ! ! D18 D(4,1,14,16) 175.5107 calculate D2E/DX2 analytically ! ! D19 D(1,4,11,7) -50.5634 calculate D2E/DX2 analytically ! ! D20 D(1,4,11,12) -175.5316 calculate D2E/DX2 analytically ! ! D21 D(1,4,11,13) 70.0844 calculate D2E/DX2 analytically ! ! D22 D(5,4,11,7) 72.1062 calculate D2E/DX2 analytically ! ! D23 D(5,4,11,12) -52.8621 calculate D2E/DX2 analytically ! ! D24 D(5,4,11,13) -167.2461 calculate D2E/DX2 analytically ! ! D25 D(6,4,11,7) -172.6762 calculate D2E/DX2 analytically ! ! D26 D(6,4,11,12) 62.3556 calculate D2E/DX2 analytically ! ! D27 D(6,4,11,13) -52.0284 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.003 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,14) 166.6473 calculate D2E/DX2 analytically ! ! D30 D(11,7,9,10) -166.6457 calculate D2E/DX2 analytically ! ! D31 D(11,7,9,14) -0.0013 calculate D2E/DX2 analytically ! ! D32 D(8,7,11,4) -107.7683 calculate D2E/DX2 analytically ! ! D33 D(8,7,11,12) 5.3052 calculate D2E/DX2 analytically ! ! D34 D(8,7,11,13) 160.072 calculate D2E/DX2 analytically ! ! D35 D(9,7,11,4) 58.797 calculate D2E/DX2 analytically ! ! D36 D(9,7,11,12) 171.8705 calculate D2E/DX2 analytically ! ! D37 D(9,7,11,13) -33.3627 calculate D2E/DX2 analytically ! ! D38 D(7,9,14,1) -58.7914 calculate D2E/DX2 analytically ! ! D39 D(7,9,14,15) 33.3546 calculate D2E/DX2 analytically ! ! D40 D(7,9,14,16) -171.8727 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,1) 107.7697 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) -160.0842 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) -5.3116 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 2.221367 0.899057 1.906368 2 1 0 3.048073 0.214540 1.875322 3 1 0 2.487427 1.935940 1.880088 4 6 0 1.032803 0.508596 2.479044 5 1 0 0.374393 1.241855 2.897886 6 1 0 0.938956 -0.478226 2.891771 7 6 0 -0.335514 1.135415 0.089358 8 1 0 -1.154710 1.830681 0.086423 9 6 0 0.868968 1.531355 -0.491053 10 1 0 0.929059 2.515677 -0.917646 11 6 0 -0.415033 0.021313 0.882704 12 1 0 -1.319720 -0.189612 1.422294 13 1 0 0.200430 -0.833734 0.691162 14 6 0 2.025110 0.823476 -0.293133 15 1 0 2.003914 -0.240859 -0.177703 16 1 0 2.961897 1.217875 -0.640946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073765 0.000000 3 H 1.070796 1.810405 0.000000 4 C 1.375901 2.124209 2.124144 0.000000 5 H 2.124132 3.041313 2.445931 1.070795 0.000000 6 H 2.124267 2.441612 3.041293 1.073764 1.810373 7 C 3.145637 3.935269 3.437521 2.824144 2.898815 8 H 3.946900 4.845148 4.061216 3.501108 3.254104 9 C 2.824254 3.475951 2.899208 3.145530 3.437052 10 H 3.501225 4.193582 3.254524 3.946725 4.060611 11 C 2.961238 3.607732 3.617298 2.209519 2.484729 12 H 3.736151 4.409784 4.384280 2.671812 2.663923 13 H 2.926343 3.257329 3.783516 2.385627 3.034463 14 C 2.209533 2.473753 2.484794 2.961214 3.616976 15 H 2.385381 2.347886 3.034261 2.926267 3.783256 16 H 2.671860 2.710297 2.663898 3.736149 4.383958 6 7 8 9 10 6 H 0.000000 7 C 3.475864 0.000000 8 H 4.193383 1.074470 0.000000 9 C 3.935329 1.394426 2.125641 0.000000 10 H 4.845123 2.125635 2.412357 1.074468 0.000000 11 C 2.473697 1.370016 2.110687 2.411658 3.357037 12 H 2.710033 2.121574 2.427624 3.378310 4.225034 13 H 2.348294 2.127664 3.049791 2.727311 3.786518 14 C 3.608016 2.411670 3.357050 1.370011 2.110661 15 H 3.257629 2.727338 3.786548 2.127682 3.049806 16 H 4.410117 3.378322 4.225050 2.121577 2.427609 11 12 13 14 15 11 C 0.000000 12 H 1.074293 0.000000 13 H 1.070789 1.805631 0.000000 14 C 2.824953 3.893190 2.654175 0.000000 15 H 2.654147 3.689059 2.087817 1.070786 0.000000 16 H 3.893189 4.956835 3.689080 1.074287 1.805610 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 1.529851 -0.687812 -0.230259 2 1 0 2.037825 -1.220437 0.551562 3 1 0 1.424270 -1.222974 -1.151702 4 6 0 1.529622 0.688089 -0.230438 5 1 0 1.423584 1.222957 -1.151999 6 1 0 2.037593 1.221175 0.551069 7 6 0 -1.293868 0.697109 -0.290567 8 1 0 -1.829460 1.206049 -1.070700 9 6 0 -1.293743 -0.697316 -0.290599 10 1 0 -1.829205 -1.206308 -1.070785 11 6 0 -0.428040 1.412420 0.494047 12 1 0 -0.357139 2.478371 0.380792 13 1 0 -0.123650 1.043858 1.452221 14 6 0 -0.427786 -1.412533 0.493947 15 1 0 -0.123305 -1.043960 1.452085 16 1 0 -0.356725 -2.478465 0.380666 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4455325 3.6240145 2.3545089 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.5540743728 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\cyk13\Desktop\Compu3\3-3 TS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724156. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.603208562 A.U. after 1 cycles NFock= 1 Conv=0.60D-09 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4699981. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.90D+01 3.38D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.86D+00 4.57D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.91D-01 1.33D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 4.11D-03 3.08D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-04 5.86D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 3.03D-05 2.16D-03. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 2.48D-06 5.85D-04. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.98D-08 4.07D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 2.77D-09 1.35D-05. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.15D-10 2.81D-06. 2 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 3.71D-12 4.88D-07. 1 vectors produced by pass 11 Test12= 3.91D-14 3.33D-08 XBig12= 5.62D-14 5.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 32 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.60D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700349. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.82D-02 8.95D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 2.42D-03 1.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.30D-05 9.27D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-07 6.48D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.63D-10 3.46D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.36D-12 2.75D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.68 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17187 -11.17140 -11.16236 -11.16213 -11.15595 Alpha occ. eigenvalues -- -11.15554 -1.09752 -1.01490 -0.97892 -0.84876 Alpha occ. eigenvalues -- -0.79317 -0.71238 -0.67579 -0.63968 -0.59519 Alpha occ. eigenvalues -- -0.56718 -0.56497 -0.51452 -0.50039 -0.48110 Alpha occ. eigenvalues -- -0.47757 -0.30292 -0.30087 Alpha virt. eigenvalues -- 0.14241 0.17295 0.26625 0.28092 0.31646 Alpha virt. eigenvalues -- 0.32853 0.33399 0.33554 0.35652 0.39611 Alpha virt. eigenvalues -- 0.39624 0.43799 0.44671 0.49573 0.53393 Alpha virt. eigenvalues -- 0.60227 0.66368 0.83946 0.88185 0.92841 Alpha virt. eigenvalues -- 0.97468 1.00369 1.00718 1.02727 1.06612 Alpha virt. eigenvalues -- 1.08579 1.08638 1.10664 1.12708 1.18703 Alpha virt. eigenvalues -- 1.20796 1.30190 1.31991 1.32446 1.33318 Alpha virt. eigenvalues -- 1.37294 1.38083 1.39956 1.42614 1.44079 Alpha virt. eigenvalues -- 1.47231 1.52607 1.57273 1.63114 1.67554 Alpha virt. eigenvalues -- 1.78623 1.88037 1.92909 2.21315 2.29888 Alpha virt. eigenvalues -- 2.77295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.343578 0.392401 0.396626 0.439429 -0.046144 -0.049498 2 H 0.392401 0.478611 -0.024573 -0.049510 0.002164 -0.002415 3 H 0.396626 -0.024573 0.461710 -0.046142 -0.002517 0.002163 4 C 0.439429 -0.049510 -0.046142 5.343561 0.396618 0.392404 5 H -0.046144 0.002164 -0.002517 0.396618 0.461731 -0.024575 6 H -0.049498 -0.002415 0.002163 0.392404 -0.024575 0.478584 7 C -0.023486 0.000116 0.000716 -0.028689 -0.003434 0.000491 8 H -0.000030 0.000001 0.000006 0.000679 0.000067 -0.000006 9 C -0.028678 0.000492 -0.003434 -0.023492 0.000718 0.000116 10 H 0.000679 -0.000006 0.000067 -0.000030 0.000006 0.000001 11 C -0.016156 0.001089 0.000841 0.057189 -0.010063 -0.010775 12 H 0.000407 -0.000009 -0.000011 -0.005135 -0.000223 -0.000034 13 H -0.004678 0.000160 0.000012 -0.018154 0.000591 -0.001611 14 C 0.057179 -0.010773 -0.010061 -0.016157 0.000841 0.001090 15 H -0.018162 -0.001611 0.000590 -0.004678 0.000012 0.000160 16 H -0.005133 -0.000034 -0.000223 0.000408 -0.000011 -0.000009 7 8 9 10 11 12 1 C -0.023486 -0.000030 -0.028678 0.000679 -0.016156 0.000407 2 H 0.000116 0.000001 0.000492 -0.000006 0.001089 -0.000009 3 H 0.000716 0.000006 -0.003434 0.000067 0.000841 -0.000011 4 C -0.028689 0.000679 -0.023492 -0.000030 0.057189 -0.005135 5 H -0.003434 0.000067 0.000718 0.000006 -0.010063 -0.000223 6 H 0.000491 -0.000006 0.000116 0.000001 -0.010775 -0.000034 7 C 5.237742 0.406086 0.426753 -0.038916 0.464812 -0.046108 8 H 0.406086 0.451163 -0.038916 -0.001634 -0.038990 -0.002546 9 C 0.426753 -0.038916 5.237733 0.406087 -0.101942 0.003348 10 H -0.038916 -0.001634 0.406087 0.451169 0.002420 -0.000044 11 C 0.464812 -0.038990 -0.101942 0.002420 5.307996 0.391032 12 H -0.046108 -0.002546 0.003348 -0.000044 0.391032 0.470330 13 H -0.053647 0.001903 0.000359 0.000042 0.400319 -0.024173 14 C -0.101934 0.002420 0.464819 -0.038994 -0.029682 0.000194 15 H 0.000360 0.000042 -0.053642 0.001903 -0.000045 -0.000035 16 H 0.003348 -0.000044 -0.046106 -0.002546 0.000194 -0.000001 13 14 15 16 1 C -0.004678 0.057179 -0.018162 -0.005133 2 H 0.000160 -0.010773 -0.001611 -0.000034 3 H 0.000012 -0.010061 0.000590 -0.000223 4 C -0.018154 -0.016157 -0.004678 0.000408 5 H 0.000591 0.000841 0.000012 -0.000011 6 H -0.001611 0.001090 0.000160 -0.000009 7 C -0.053647 -0.101934 0.000360 0.003348 8 H 0.001903 0.002420 0.000042 -0.000044 9 C 0.000359 0.464819 -0.053642 -0.046106 10 H 0.000042 -0.038994 0.001903 -0.002546 11 C 0.400319 -0.029682 -0.000045 0.000194 12 H -0.024173 0.000194 -0.000035 -0.000001 13 H 0.464867 -0.000046 0.004265 -0.000035 14 C -0.000046 5.307974 0.400321 0.391034 15 H 0.004265 0.400321 0.464866 -0.024174 16 H -0.000035 0.391034 -0.024174 0.470325 Mulliken charges: 1 1 C -0.438332 2 H 0.213896 3 H 0.224228 4 C -0.438302 5 H 0.224219 6 H 0.213915 7 C -0.244210 8 H 0.219800 9 C -0.244215 10 H 0.219797 11 C -0.418239 12 H 0.213005 13 H 0.229827 14 C -0.418225 15 H 0.229830 16 H 0.213006 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000208 4 C -0.000168 7 C -0.024410 9 C -0.024418 11 C 0.024593 14 C 0.024611 APT charges: 1 1 C -0.048045 2 H 0.023880 3 H 0.009123 4 C -0.048039 5 H 0.009098 6 H 0.023917 7 C -0.109152 8 H 0.029489 9 C -0.109160 10 H 0.029486 11 C 0.065752 12 H 0.016392 13 H 0.012554 14 C 0.065748 15 H 0.012560 16 H 0.016398 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.015042 4 C -0.015024 7 C -0.079663 9 C -0.079675 11 C 0.094697 14 C 0.094706 Electronic spatial extent (au): = 597.2441 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5721 Y= 0.0002 Z= 0.0645 Tot= 0.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4369 YY= -35.8794 ZZ= -37.4492 XY= -0.0008 XZ= 3.1317 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8484 YY= 2.7091 ZZ= 1.1393 XY= -0.0008 XZ= 3.1317 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5909 YYY= 0.0007 ZZZ= 0.4233 XYY= 1.5829 XXY= 0.0005 XXZ= -2.4925 XZZ= 1.1437 YZZ= -0.0002 YYZ= -1.1558 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -423.1721 YYYY= -301.8657 ZZZZ= -99.5454 XXXY= -0.0031 XXXZ= 20.6215 YYYX= -0.0016 YYYZ= 0.0032 ZZZX= 4.3657 ZZZY= 0.0004 XXYY= -119.1885 XXZZ= -80.2036 YYZZ= -69.6681 XXYZ= 0.0023 YYXZ= 5.4945 ZZXY= -0.0019 N-N= 2.275540743728D+02 E-N=-9.934085567063D+02 KE= 2.311841435563D+02 Exact polarizability: 65.870 -0.002 73.837 7.844 0.001 45.329 Approx polarizability: 63.466 -0.002 72.912 9.113 0.000 42.209 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 --- -818.4725 -1.7333 0.0007 0.0008 0.0009 0.8341 Low frequencies --- 1.3898 166.5520 284.3616 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.8813153 2.3425806 1.2188310 Diagonal vibrational hyperpolarizability: 62.9287247 -0.0050518 4.2504410 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 -- -818.4725 166.5520 284.3616 Red. masses -- 7.0061 2.0104 4.4036 Frc consts -- 2.7652 0.0329 0.2098 IR Inten -- 9.3045 0.6926 1.1449 Raman Activ -- 185.8790 0.1519 5.9192 Depolar (P) -- 0.4422 0.7500 0.7500 Depolar (U) -- 0.6132 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.32 0.14 -0.11 0.07 0.02 0.17 0.06 0.19 -0.07 2 1 -0.20 -0.04 0.09 0.04 0.27 0.36 0.03 0.13 -0.11 3 1 -0.20 -0.02 0.05 0.21 -0.23 0.30 -0.04 0.26 -0.09 4 6 0.32 -0.14 -0.11 -0.07 0.02 -0.17 -0.06 0.19 0.07 5 1 -0.20 0.02 0.05 -0.21 -0.23 -0.30 0.04 0.26 0.09 6 1 -0.20 0.04 0.09 -0.04 0.27 -0.36 -0.03 0.13 0.11 7 6 0.02 0.10 0.04 0.01 0.02 0.05 0.12 -0.05 -0.06 8 1 0.12 0.00 -0.09 0.00 0.09 0.10 0.23 -0.02 -0.11 9 6 0.02 -0.10 0.04 -0.01 0.02 -0.05 -0.12 -0.05 0.06 10 1 0.12 0.00 -0.09 0.00 0.09 -0.10 -0.23 -0.02 0.12 11 6 -0.33 0.09 0.08 0.05 -0.04 0.06 0.24 -0.15 -0.09 12 1 -0.11 0.06 0.02 0.05 -0.03 0.14 0.35 -0.16 -0.11 13 1 0.24 -0.08 -0.18 0.10 -0.12 0.02 0.06 -0.12 -0.02 14 6 -0.33 -0.09 0.08 -0.05 -0.04 -0.06 -0.24 -0.15 0.09 15 1 0.24 0.08 -0.18 -0.10 -0.12 -0.02 -0.06 -0.12 0.02 16 1 -0.11 -0.06 0.02 -0.05 -0.03 -0.14 -0.35 -0.16 0.11 4 5 6 A A A Frequencies -- 324.4490 426.9078 476.4209 Red. masses -- 2.7560 2.5597 2.6364 Frc consts -- 0.1709 0.2749 0.3526 IR Inten -- 0.5648 0.2498 2.9910 Raman Activ -- 10.2431 8.2731 7.0875 Depolar (P) -- 0.6208 0.7172 0.7500 Depolar (U) -- 0.7661 0.8353 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.07 -0.08 0.00 0.01 0.22 -0.08 -0.06 2 1 0.00 0.00 0.15 -0.05 0.01 -0.01 0.29 -0.01 -0.05 3 1 0.26 0.00 0.05 -0.09 0.01 0.01 0.33 -0.07 -0.09 4 6 0.11 0.00 0.07 -0.08 0.00 0.01 -0.22 -0.08 0.06 5 1 0.26 0.00 0.05 -0.09 -0.01 0.01 -0.33 -0.07 0.09 6 1 0.00 0.00 0.15 -0.05 -0.01 -0.01 -0.29 -0.01 0.05 7 6 -0.16 0.00 0.09 0.10 0.00 0.06 0.05 0.05 -0.07 8 1 -0.37 -0.03 0.22 0.16 -0.12 -0.07 0.21 0.02 -0.21 9 6 -0.16 0.00 0.09 0.10 0.00 0.06 -0.05 0.05 0.07 10 1 -0.37 0.03 0.22 0.16 0.12 -0.07 -0.21 0.02 0.21 11 6 0.04 0.04 -0.16 -0.01 0.22 -0.03 -0.04 0.03 0.03 12 1 0.03 0.03 -0.28 -0.04 0.20 -0.33 0.14 0.01 -0.05 13 1 0.14 0.14 -0.15 0.00 0.47 0.06 -0.30 0.05 0.13 14 6 0.04 -0.04 -0.16 -0.01 -0.22 -0.03 0.04 0.03 -0.03 15 1 0.14 -0.14 -0.15 0.00 -0.47 0.06 0.30 0.05 -0.13 16 1 0.03 -0.03 -0.28 -0.04 -0.20 -0.33 -0.14 0.01 0.05 7 8 9 A A A Frequencies -- 567.4886 668.8510 730.7249 Red. masses -- 2.6457 2.0082 1.1031 Frc consts -- 0.5020 0.5293 0.3470 IR Inten -- 0.5517 0.2286 4.0984 Raman Activ -- 6.5041 1.1967 15.1415 Depolar (P) -- 0.7500 0.7500 0.5996 Depolar (U) -- 0.8571 0.8571 0.7497 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.04 -0.06 0.00 0.00 0.00 0.03 -0.01 0.05 2 1 0.14 -0.05 -0.08 -0.03 0.01 0.03 0.45 -0.09 -0.27 3 1 0.09 0.00 -0.08 0.03 0.00 0.00 -0.43 0.09 0.05 4 6 -0.13 -0.04 0.06 0.00 0.00 0.00 0.03 0.01 0.05 5 1 -0.09 0.00 0.08 -0.03 0.00 0.00 -0.43 -0.09 0.05 6 1 -0.14 -0.05 0.08 0.03 0.01 -0.03 0.45 0.09 -0.27 7 6 -0.13 0.00 0.14 0.11 -0.11 0.10 -0.02 0.00 -0.02 8 1 -0.37 0.05 0.34 0.24 -0.02 0.07 -0.04 0.00 -0.01 9 6 0.13 0.00 -0.14 -0.11 -0.11 -0.10 -0.02 0.00 -0.02 10 1 0.37 0.05 -0.34 -0.24 -0.02 -0.07 -0.04 0.00 -0.01 11 6 0.09 0.02 -0.09 0.02 0.07 0.07 0.00 0.00 -0.01 12 1 -0.01 0.03 -0.15 -0.11 0.04 -0.33 0.00 0.00 -0.06 13 1 0.28 0.14 -0.10 0.06 0.47 0.22 -0.05 0.05 0.02 14 6 -0.09 0.02 0.09 -0.02 0.07 -0.07 0.00 0.00 -0.01 15 1 -0.28 0.14 0.10 -0.06 0.47 -0.22 -0.05 -0.05 0.02 16 1 0.01 0.03 0.15 0.11 0.04 0.33 0.00 0.00 -0.06 10 11 12 A A A Frequencies -- 789.5528 867.8428 896.4091 Red. masses -- 1.2068 1.2976 1.4425 Frc consts -- 0.4432 0.5758 0.6829 IR Inten -- 45.8194 0.7210 1.1282 Raman Activ -- 9.6610 107.6533 4.5565 Depolar (P) -- 0.6668 0.2147 0.7500 Depolar (U) -- 0.8001 0.3535 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.05 -0.06 -0.04 0.04 -0.02 -0.01 2 1 -0.06 -0.01 0.02 0.27 0.09 -0.07 0.11 -0.02 -0.05 3 1 -0.02 0.00 0.00 0.38 -0.06 -0.09 -0.01 0.02 -0.03 4 6 0.01 -0.01 -0.01 0.05 0.06 -0.04 -0.04 -0.02 0.01 5 1 -0.02 0.00 0.00 0.38 0.06 -0.09 0.01 0.02 0.03 6 1 -0.06 0.01 0.02 0.27 -0.09 -0.07 -0.11 -0.02 0.05 7 6 -0.06 0.01 0.04 -0.04 -0.04 -0.01 0.11 -0.03 -0.05 8 1 0.37 -0.04 -0.29 0.04 -0.04 -0.07 -0.09 0.01 0.12 9 6 -0.06 -0.01 0.04 -0.04 0.04 -0.01 -0.11 -0.03 0.05 10 1 0.37 0.04 -0.29 0.04 0.04 -0.07 0.09 0.01 -0.12 11 6 0.01 -0.05 0.00 -0.02 0.02 0.05 0.02 0.04 -0.02 12 1 0.36 -0.11 -0.29 -0.24 0.04 0.04 -0.44 0.11 0.32 13 1 -0.14 0.09 0.11 -0.32 0.17 0.21 0.29 -0.13 -0.18 14 6 0.01 0.05 0.00 -0.02 -0.02 0.05 -0.02 0.04 0.02 15 1 -0.14 -0.09 0.11 -0.32 -0.17 0.21 -0.29 -0.13 0.18 16 1 0.36 0.11 -0.29 -0.24 -0.04 0.04 0.44 0.11 -0.32 13 14 15 A A A Frequencies -- 966.5641 1045.2663 1090.3291 Red. masses -- 1.0262 1.7379 1.2144 Frc consts -- 0.5649 1.1187 0.8506 IR Inten -- 0.4596 16.8468 18.7991 Raman Activ -- 7.3591 11.3036 6.5006 Depolar (P) -- 0.6253 0.0495 0.1017 Depolar (U) -- 0.7695 0.0944 0.1847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 -0.02 2 1 0.18 0.43 0.15 0.10 0.01 -0.05 -0.07 -0.03 0.02 3 1 -0.09 -0.42 0.25 0.10 0.04 -0.04 0.00 0.00 -0.01 4 6 -0.01 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.00 -0.02 5 1 -0.09 0.42 0.25 0.10 -0.04 -0.04 0.00 0.00 -0.01 6 1 0.18 -0.43 0.15 0.10 -0.01 -0.05 -0.07 0.03 0.02 7 6 0.00 0.01 0.00 -0.07 0.10 -0.01 0.02 0.03 -0.06 8 1 -0.02 0.01 0.01 0.07 0.01 -0.18 -0.35 0.14 0.26 9 6 0.00 -0.01 0.00 -0.07 -0.10 -0.01 0.02 -0.03 -0.06 10 1 -0.02 -0.01 0.01 0.07 -0.01 -0.18 -0.35 -0.14 0.26 11 6 0.00 0.00 0.00 0.04 0.13 0.00 -0.01 0.02 0.06 12 1 0.06 -0.01 -0.02 0.33 0.15 0.42 0.38 -0.03 -0.18 13 1 0.04 -0.01 -0.02 -0.10 -0.27 -0.10 -0.23 0.10 0.17 14 6 0.00 0.00 0.00 0.04 -0.13 0.00 -0.01 -0.02 0.06 15 1 0.04 0.01 -0.02 -0.10 0.27 -0.10 -0.23 -0.10 0.17 16 1 0.06 0.01 -0.02 0.33 -0.15 0.42 0.39 0.03 -0.18 16 17 18 A A A Frequencies -- 1097.9669 1115.9654 1145.9402 Red. masses -- 1.1650 1.1513 1.2008 Frc consts -- 0.8275 0.8448 0.9291 IR Inten -- 15.9854 0.6177 12.5455 Raman Activ -- 1.8852 0.4118 0.8699 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 -0.04 -0.04 0.00 -0.05 0.02 0.01 0.02 2 1 -0.44 -0.08 0.21 -0.28 0.07 0.16 0.08 -0.02 -0.04 3 1 -0.13 -0.11 0.06 0.54 0.00 -0.12 -0.25 -0.01 0.07 4 6 -0.05 0.01 0.04 0.04 0.00 0.05 -0.02 0.01 -0.02 5 1 0.13 -0.11 -0.06 -0.54 0.00 0.12 0.25 -0.01 -0.07 6 1 0.44 -0.08 -0.21 0.28 0.07 -0.16 -0.08 -0.02 0.04 7 6 -0.02 0.00 0.00 0.03 0.00 -0.04 0.06 0.00 -0.06 8 1 -0.03 -0.04 -0.02 -0.20 0.02 0.14 -0.43 0.09 0.34 9 6 0.02 0.00 0.00 -0.03 0.00 0.04 -0.06 0.00 0.06 10 1 0.03 -0.04 0.02 0.20 0.02 -0.14 0.43 0.09 -0.34 11 6 0.05 0.00 -0.02 -0.01 0.00 0.00 -0.01 -0.02 0.02 12 1 -0.27 0.04 0.16 0.09 -0.02 -0.08 0.12 -0.04 -0.14 13 1 -0.30 0.07 0.13 0.06 0.00 -0.02 -0.20 0.09 0.13 14 6 -0.05 0.00 0.02 0.01 0.00 0.00 0.01 -0.02 -0.02 15 1 0.30 0.07 -0.14 -0.06 0.00 0.02 0.20 0.09 -0.13 16 1 0.27 0.04 -0.16 -0.09 -0.02 0.08 -0.12 -0.04 0.14 19 20 21 A A A Frequencies -- 1176.3165 1176.5817 1213.3533 Red. masses -- 1.3122 1.1824 1.4727 Frc consts -- 1.0698 0.9644 1.2774 IR Inten -- 0.1810 59.6856 1.0159 Raman Activ -- 0.7598 1.2921 12.8776 Depolar (P) -- 0.7500 0.5370 0.1319 Depolar (U) -- 0.8571 0.6988 0.2330 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.02 0.03 0.05 -0.01 -0.02 0.02 -0.01 -0.01 2 1 0.32 0.11 -0.13 -0.28 -0.11 0.11 -0.14 -0.06 0.06 3 1 0.26 0.07 -0.07 -0.31 -0.14 0.10 -0.12 -0.06 0.05 4 6 0.08 -0.02 -0.03 0.05 0.01 -0.02 0.02 0.01 -0.01 5 1 -0.26 0.07 0.07 -0.31 0.14 0.10 -0.12 0.06 0.05 6 1 -0.32 0.11 0.13 -0.28 0.11 0.11 -0.14 0.06 0.06 7 6 -0.01 0.01 0.02 0.00 -0.01 0.03 -0.07 0.08 -0.05 8 1 -0.02 0.03 0.04 -0.05 -0.14 -0.02 0.17 0.46 0.02 9 6 0.01 0.01 -0.02 0.00 0.01 0.03 -0.07 -0.08 -0.05 10 1 0.03 0.03 -0.04 -0.05 0.14 -0.02 0.17 -0.46 0.02 11 6 0.06 -0.02 -0.04 0.05 0.01 -0.04 0.07 0.01 0.04 12 1 -0.28 0.02 0.10 -0.13 0.04 0.17 -0.28 0.04 -0.01 13 1 -0.39 0.09 0.16 -0.43 -0.03 0.11 0.17 0.26 0.11 14 6 -0.06 -0.02 0.04 0.05 -0.01 -0.04 0.07 -0.01 0.04 15 1 0.39 0.09 -0.16 -0.43 0.03 0.11 0.17 -0.26 0.11 16 1 0.28 0.02 -0.10 -0.13 -0.04 0.17 -0.28 -0.04 -0.01 22 23 24 A A A Frequencies -- 1230.9335 1349.8121 1387.0652 Red. masses -- 1.5184 1.8536 1.5030 Frc consts -- 1.3555 1.9898 1.7037 IR Inten -- 0.4109 0.6851 0.0016 Raman Activ -- 5.5547 41.4051 1.6377 Depolar (P) -- 0.7500 0.1506 0.7500 Depolar (U) -- 0.8571 0.2618 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 -0.02 0.18 0.00 0.03 0.00 0.10 2 1 -0.04 -0.01 0.02 0.11 0.35 0.02 -0.08 -0.34 -0.07 3 1 -0.02 -0.01 0.00 0.05 0.36 -0.09 0.10 0.36 -0.13 4 6 -0.01 0.00 0.01 -0.02 -0.18 0.00 -0.03 0.00 -0.10 5 1 0.02 -0.01 0.00 0.05 -0.36 -0.09 -0.10 0.36 0.12 6 1 0.04 -0.01 -0.02 0.11 -0.35 0.02 0.09 -0.34 0.07 7 6 -0.01 0.08 -0.03 0.02 0.05 0.03 -0.04 0.01 -0.06 8 1 0.15 0.34 0.03 0.06 0.20 0.11 -0.15 -0.24 -0.16 9 6 0.01 0.08 0.03 0.02 -0.05 0.03 0.04 0.01 0.06 10 1 -0.15 0.34 -0.03 0.06 -0.20 0.11 0.15 -0.24 0.16 11 6 -0.04 -0.12 -0.01 0.02 -0.02 -0.05 0.05 -0.01 0.06 12 1 -0.39 -0.13 -0.31 -0.15 0.00 0.03 -0.06 0.00 0.02 13 1 0.21 0.18 0.01 -0.32 -0.01 0.07 0.17 0.21 0.11 14 6 0.04 -0.12 0.01 0.02 0.02 -0.05 -0.05 -0.01 -0.06 15 1 -0.21 0.18 -0.01 -0.32 0.01 0.07 -0.17 0.21 -0.11 16 1 0.39 -0.13 0.31 -0.15 0.00 0.03 0.06 0.00 -0.02 25 26 27 A A A Frequencies -- 1401.3951 1438.6556 1597.4769 Red. masses -- 1.4780 1.5598 1.2300 Frc consts -- 1.7102 1.9021 1.8493 IR Inten -- 0.0236 0.4899 2.9587 Raman Activ -- 4.8385 5.4975 5.3721 Depolar (P) -- 0.7500 0.3039 0.7500 Depolar (U) -- 0.8571 0.4661 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.08 -0.01 -0.09 0.01 0.00 0.00 0.00 2 1 -0.17 -0.33 -0.03 0.07 -0.15 -0.08 0.01 0.00 -0.01 3 1 0.08 0.30 -0.10 0.09 -0.16 0.02 0.01 -0.01 0.00 4 6 -0.03 0.00 -0.08 -0.01 0.09 0.00 0.00 0.00 0.00 5 1 -0.08 0.30 0.10 0.09 0.16 0.02 -0.01 -0.01 0.00 6 1 0.17 -0.33 0.03 0.07 0.15 -0.08 -0.01 0.00 0.01 7 6 0.04 -0.01 0.07 0.06 0.04 0.07 -0.05 -0.06 -0.06 8 1 0.16 0.27 0.17 0.21 0.44 0.23 0.13 0.37 0.10 9 6 -0.04 -0.01 -0.07 0.06 -0.04 0.07 0.05 -0.06 0.06 10 1 -0.16 0.27 -0.17 0.21 -0.44 0.23 -0.13 0.37 -0.10 11 6 -0.05 0.01 -0.07 -0.06 -0.01 -0.07 -0.01 0.00 -0.02 12 1 0.06 0.00 -0.01 0.02 -0.03 -0.08 0.20 0.04 0.38 13 1 -0.21 -0.21 -0.11 -0.22 -0.21 -0.11 0.10 0.34 0.09 14 6 0.05 0.01 0.07 -0.06 0.01 -0.07 0.01 0.00 0.02 15 1 0.21 -0.21 0.11 -0.22 0.21 -0.11 -0.10 0.34 -0.09 16 1 -0.06 0.00 0.01 0.02 0.03 -0.08 -0.20 0.04 -0.38 28 29 30 A A A Frequencies -- 1633.1306 1634.1738 1690.4437 Red. masses -- 1.1065 1.8249 1.2487 Frc consts -- 1.7388 2.8713 2.1025 IR Inten -- 2.7754 7.5462 3.6968 Raman Activ -- 4.4675 11.7860 12.2635 Depolar (P) -- 0.7500 0.4573 0.5179 Depolar (U) -- 0.8571 0.6276 0.6824 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.02 0.01 0.01 0.02 -0.08 -0.01 2 1 -0.01 0.38 0.31 0.05 -0.15 -0.14 -0.02 0.25 0.25 3 1 -0.19 0.40 -0.24 0.13 -0.15 0.07 -0.17 0.26 -0.18 4 6 -0.01 -0.07 0.00 -0.02 -0.01 0.01 0.02 0.08 -0.01 5 1 0.19 0.40 0.24 0.13 0.15 0.07 -0.17 -0.26 -0.18 6 1 0.01 0.38 -0.31 0.05 0.15 -0.14 -0.02 -0.25 0.25 7 6 0.00 0.00 0.00 0.03 0.18 0.02 -0.01 -0.01 -0.01 8 1 0.01 0.01 0.00 -0.20 -0.31 -0.16 0.01 0.02 -0.01 9 6 0.00 0.00 0.00 0.03 -0.18 0.02 -0.01 0.01 -0.01 10 1 -0.01 0.01 0.00 -0.20 0.31 -0.16 0.01 -0.02 -0.01 11 6 0.00 0.00 0.00 0.03 -0.04 0.02 0.02 0.04 0.04 12 1 0.01 0.00 0.00 -0.26 -0.06 -0.33 -0.13 0.00 -0.31 13 1 0.00 0.00 0.00 -0.07 -0.16 0.00 -0.04 -0.34 -0.09 14 6 0.00 0.00 0.00 0.03 0.04 0.02 0.02 -0.04 0.04 15 1 0.01 0.00 0.00 -0.07 0.16 0.00 -0.04 0.34 -0.09 16 1 -0.01 0.00 0.00 -0.26 0.06 -0.33 -0.13 0.00 -0.31 31 32 33 A A A Frequencies -- 1724.8072 1736.3361 3315.6413 Red. masses -- 1.8403 2.0132 1.0594 Frc consts -- 3.2257 3.5760 6.8620 IR Inten -- 2.7522 2.7268 1.9166 Raman Activ -- 16.6275 9.1937 7.4940 Depolar (P) -- 0.7300 0.7500 0.7500 Depolar (U) -- 0.8439 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.00 0.00 0.00 -0.01 0.03 -0.01 2 1 -0.04 -0.22 -0.21 -0.02 0.00 0.01 0.21 -0.22 0.34 3 1 0.11 -0.23 0.19 -0.01 0.00 0.00 -0.04 -0.14 -0.25 4 6 0.00 -0.12 0.00 0.00 0.00 0.00 0.01 0.03 0.01 5 1 0.11 0.23 0.19 0.01 0.00 0.00 0.04 -0.14 0.25 6 1 -0.04 0.22 -0.21 0.02 0.00 -0.01 -0.21 -0.22 -0.34 7 6 -0.04 -0.11 -0.03 0.09 0.09 0.09 -0.01 0.01 -0.02 8 1 0.08 0.12 0.04 -0.10 -0.36 -0.05 0.15 -0.14 0.21 9 6 -0.04 0.11 -0.03 -0.09 0.09 -0.09 0.01 0.01 0.02 10 1 0.07 -0.12 0.04 0.10 -0.36 0.05 -0.15 -0.14 -0.21 11 6 0.05 0.07 0.05 -0.08 -0.09 -0.09 -0.01 -0.02 -0.01 12 1 -0.10 0.05 -0.26 0.16 -0.07 0.34 0.02 0.30 -0.04 13 1 -0.07 -0.38 -0.09 0.07 0.39 0.05 0.05 -0.07 0.16 14 6 0.05 -0.07 0.05 0.08 -0.09 0.09 0.01 -0.02 0.01 15 1 -0.07 0.38 -0.09 -0.07 0.39 -0.05 -0.05 -0.07 -0.16 16 1 -0.10 -0.05 -0.26 -0.16 -0.07 -0.34 -0.02 0.29 0.04 34 35 36 A A A Frequencies -- 3319.2597 3323.5611 3331.7317 Red. masses -- 1.0707 1.0626 1.0705 Frc consts -- 6.9503 6.9157 7.0011 IR Inten -- 0.8298 11.0879 32.0813 Raman Activ -- 73.4224 77.0146 8.0545 Depolar (P) -- 0.7500 0.5746 0.7500 Depolar (U) -- 0.8571 0.7298 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 2 1 0.16 -0.17 0.27 -0.07 0.07 -0.11 0.07 -0.07 0.11 3 1 -0.03 -0.11 -0.20 0.01 0.05 0.08 -0.01 -0.05 -0.09 4 6 0.01 0.02 0.01 0.00 0.01 0.00 0.00 0.01 0.00 5 1 0.03 -0.11 0.20 0.01 -0.05 0.08 0.01 -0.05 0.09 6 1 -0.16 -0.17 -0.26 -0.07 -0.07 -0.11 -0.07 -0.07 -0.11 7 6 0.02 -0.02 0.03 -0.01 0.01 -0.01 -0.02 0.01 -0.02 8 1 -0.26 0.24 -0.38 0.13 -0.12 0.18 0.18 -0.17 0.26 9 6 -0.02 -0.02 -0.03 -0.01 -0.01 -0.01 0.02 0.01 0.02 10 1 0.26 0.24 0.37 0.13 0.13 0.19 -0.18 -0.17 -0.26 11 6 0.00 0.02 0.00 -0.01 -0.04 -0.02 0.01 0.03 0.02 12 1 -0.01 -0.21 0.03 0.04 0.54 -0.07 -0.03 -0.45 0.06 13 1 -0.02 0.02 -0.05 0.10 -0.13 0.29 -0.11 0.13 -0.31 14 6 0.00 0.02 0.00 -0.01 0.04 -0.02 -0.01 0.03 -0.02 15 1 0.02 0.02 0.05 0.10 0.13 0.29 0.11 0.13 0.31 16 1 0.01 -0.21 -0.03 0.04 -0.54 -0.07 0.03 -0.46 -0.06 37 38 39 A A A Frequencies -- 3334.7854 3348.1072 3395.5496 Red. masses -- 1.0654 1.0901 1.1115 Frc consts -- 6.9806 7.1997 7.5508 IR Inten -- 12.9206 14.2490 0.4560 Raman Activ -- 128.0166 227.3781 57.8184 Depolar (P) -- 0.0865 0.1187 0.7500 Depolar (U) -- 0.1592 0.2121 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.06 2 1 0.26 -0.27 0.41 -0.02 0.02 -0.04 0.16 -0.17 0.25 3 1 -0.05 -0.19 -0.34 0.00 0.02 0.04 0.06 0.29 0.49 4 6 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.02 -0.01 0.06 5 1 -0.05 0.19 -0.34 0.00 -0.02 0.04 -0.06 0.29 -0.49 6 1 0.26 0.27 0.41 -0.02 -0.02 -0.04 -0.16 -0.17 -0.25 7 6 -0.01 0.00 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.00 8 1 0.06 -0.06 0.09 0.32 -0.30 0.46 0.02 -0.02 0.02 9 6 -0.01 0.00 -0.01 -0.03 -0.03 -0.04 0.00 0.00 0.00 10 1 0.06 0.06 0.09 0.32 0.30 0.46 -0.02 -0.02 -0.02 11 6 0.00 -0.01 0.00 0.01 0.01 0.02 0.00 0.02 -0.02 12 1 0.01 0.13 -0.01 -0.01 -0.19 0.02 -0.01 -0.14 0.01 13 1 0.01 -0.02 0.04 -0.07 0.09 -0.21 0.06 -0.06 0.17 14 6 0.00 0.01 0.00 0.01 -0.01 0.02 0.00 0.02 0.02 15 1 0.01 0.02 0.04 -0.07 -0.09 -0.21 -0.06 -0.06 -0.17 16 1 0.01 -0.13 -0.01 -0.01 0.19 0.02 0.01 -0.14 -0.01 40 41 42 A A A Frequencies -- 3408.3204 3408.9634 3425.5233 Red. masses -- 1.1122 1.1119 1.1150 Frc consts -- 7.6124 7.6130 7.7085 IR Inten -- 12.8829 4.7893 20.2366 Raman Activ -- 14.2424 80.8761 37.7712 Depolar (P) -- 0.7499 0.7158 0.6933 Depolar (U) -- 0.8571 0.8344 0.8189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 0.00 -0.01 -0.02 -0.01 -0.06 2 1 -0.07 0.07 -0.11 0.03 -0.04 0.05 0.18 -0.20 0.28 3 1 -0.02 -0.10 -0.16 0.02 0.07 0.12 0.06 0.29 0.48 4 6 -0.01 0.00 -0.02 0.00 0.00 -0.02 -0.02 0.01 -0.06 5 1 0.02 -0.09 0.16 0.02 -0.08 0.13 0.06 -0.29 0.48 6 1 0.07 0.07 0.10 0.04 0.04 0.05 0.18 0.20 0.28 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 1 0.04 -0.04 0.06 -0.05 0.05 -0.07 0.01 -0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 10 1 -0.04 -0.03 -0.05 -0.05 -0.05 -0.08 0.01 0.01 0.01 11 6 -0.01 0.05 -0.05 0.01 -0.05 0.04 0.00 0.01 -0.01 12 1 -0.03 -0.36 0.03 0.03 0.36 -0.04 -0.01 -0.08 0.01 13 1 0.17 -0.20 0.50 -0.17 0.19 -0.49 0.04 -0.05 0.12 14 6 0.01 0.04 0.04 0.01 0.05 0.05 0.00 -0.01 -0.01 15 1 -0.16 -0.19 -0.48 -0.17 -0.20 -0.51 0.04 0.05 0.12 16 1 0.03 -0.35 -0.03 0.03 -0.38 -0.04 -0.01 0.08 0.01 ------------------- - 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 405.96738 497.99503 766.50430 X 0.99975 -0.00003 0.02224 Y 0.00003 1.00000 0.00000 Z -0.02224 0.00000 0.99975 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21335 0.17393 0.11300 Rotational constants (GHZ): 4.44553 3.62401 2.35451 1 imaginary frequencies ignored. Zero-point vibrational energy 398736.4 (Joules/Mol) 95.30028 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 239.63 409.13 466.81 614.22 685.46 (Kelvin) 816.49 962.33 1051.35 1135.99 1248.63 1289.73 1390.67 1503.90 1568.74 1579.73 1605.62 1648.75 1692.45 1692.84 1745.74 1771.04 1942.08 1995.67 2016.29 2069.90 2298.41 2349.71 2351.21 2432.17 2481.61 2498.20 4770.46 4775.67 4781.86 4793.61 4798.01 4817.17 4885.43 4903.81 4904.73 4928.56 Zero-point correction= 0.151871 (Hartree/Particle) Thermal correction to Energy= 0.157559 Thermal correction to Enthalpy= 0.158503 Thermal correction to Gibbs Free Energy= 0.122930 Sum of electronic and zero-point Energies= -231.451338 Sum of electronic and thermal Energies= -231.445650 Sum of electronic and thermal Enthalpies= -231.444706 Sum of electronic and thermal Free Energies= -231.480278 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 98.870 21.703 74.869 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.541 Vibrational 97.092 15.741 9.199 Vibration 1 0.624 1.884 2.474 Vibration 2 0.683 1.703 1.507 Vibration 3 0.709 1.627 1.288 Vibration 4 0.789 1.412 0.869 Vibration 5 0.833 1.302 0.720 Vibration 6 0.923 1.102 0.509 Q Log10(Q) Ln(Q) Total Bot 0.285816D-56 -56.543914 -130.197174 Total V=0 0.204924D+14 13.311594 30.651077 Vib (Bot) 0.693948D-69 -69.158673 -159.243730 Vib (Bot) 1 0.121134D+01 0.083265 0.191725 Vib (Bot) 2 0.674552D+00 -0.170984 -0.393706 Vib (Bot) 3 0.577842D+00 -0.238191 -0.548455 Vib (Bot) 4 0.409124D+00 -0.388145 -0.893737 Vib (Bot) 5 0.352124D+00 -0.453305 -1.043773 Vib (Bot) 6 0.271877D+00 -0.565628 -1.302406 Vib (V=0) 0.497548D+01 0.696835 1.604521 Vib (V=0) 1 0.181047D+01 0.257792 0.593588 Vib (V=0) 2 0.133966D+01 0.126993 0.292412 Vib (V=0) 3 0.126413D+01 0.101793 0.234387 Vib (V=0) 4 0.114605D+01 0.059204 0.136323 Vib (V=0) 5 0.111155D+01 0.045928 0.105754 Vib (V=0) 6 0.106914D+01 0.029033 0.066852 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.140916D+06 5.148962 11.855923 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010586 -0.000008835 -0.000000716 2 1 0.000004754 0.000007559 0.000003337 3 1 -0.000001483 -0.000000208 -0.000004164 4 6 -0.000008359 0.000005292 -0.000011012 5 1 0.000005404 0.000002024 0.000007454 6 1 0.000000565 -0.000000824 -0.000004835 7 6 -0.000004284 -0.000001116 -0.000004941 8 1 0.000001510 0.000001323 0.000004833 9 6 0.000001713 0.000007512 -0.000003024 10 1 -0.000000448 0.000001148 -0.000002004 11 6 -0.000002528 -0.000006243 0.000011562 12 1 0.000001189 -0.000001263 -0.000000475 13 1 0.000004066 0.000002823 0.000000742 14 6 0.000014304 -0.000011490 0.000013383 15 1 -0.000008598 -0.000000662 -0.000010363 16 1 0.000002780 0.000002960 0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014304 RMS 0.000005952 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009714 RMS 0.000003153 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 --- -0.07234 0.00229 0.01414 0.01504 0.01851 Eigenvalues --- 0.02140 0.02468 0.02967 0.03365 0.03369 Eigenvalues --- 0.03855 0.03920 0.04372 0.05596 0.06056 Eigenvalues --- 0.06096 0.06480 0.06620 0.06803 0.06937 Eigenvalues --- 0.07564 0.08195 0.09015 0.12009 0.14430 Eigenvalues --- 0.15039 0.17344 0.20694 0.38481 0.39310 Eigenvalues --- 0.39344 0.39535 0.39624 0.39643 0.39764 Eigenvalues --- 0.40462 0.40573 0.40580 0.40860 0.51094 Eigenvalues --- 0.51577 0.55948 Eigenvectors required to have negative eigenvalues: R7 R4 D5 D1 D39 1 0.57677 0.57676 -0.17671 0.17662 -0.16148 D37 R3 D42 D34 R9 1 0.16146 -0.15221 -0.14440 0.14437 0.13812 Angle between quadratic step and forces= 69.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013944 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R2 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R3 2.60008 -0.00001 0.00000 -0.00004 -0.00004 2.60004 R4 4.17541 0.00000 0.00000 0.00006 0.00006 4.17547 R5 2.02351 0.00000 0.00000 0.00000 0.00000 2.02351 R6 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R7 4.17539 -0.00001 0.00000 0.00008 0.00008 4.17547 R8 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R9 2.63508 0.00001 0.00000 0.00004 0.00004 2.63512 R10 2.58896 0.00001 0.00000 -0.00001 -0.00001 2.58895 R11 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R12 2.58895 0.00001 0.00000 0.00000 0.00000 2.58895 R13 2.03012 0.00000 0.00000 -0.00001 -0.00001 2.03011 R14 2.02350 0.00000 0.00000 0.00000 0.00000 2.02349 R15 2.02349 0.00000 0.00000 0.00000 0.00000 2.02349 R16 2.03011 0.00000 0.00000 0.00001 0.00001 2.03011 A1 2.01008 0.00000 0.00000 -0.00004 -0.00004 2.01004 A2 2.09002 0.00000 0.00000 0.00008 0.00008 2.09010 A3 1.58860 0.00000 0.00000 -0.00005 -0.00005 1.58854 A4 2.09399 0.00000 0.00000 -0.00002 -0.00002 2.09397 A5 1.60156 0.00000 0.00000 -0.00003 -0.00003 1.60154 A6 1.90487 0.00001 0.00000 0.00002 0.00002 1.90489 A7 2.09397 0.00000 0.00000 0.00000 0.00000 2.09397 A8 2.09012 0.00000 0.00000 -0.00001 -0.00001 2.09010 A9 1.90491 0.00000 0.00000 -0.00002 -0.00002 1.90489 A10 2.01003 0.00000 0.00000 0.00002 0.00002 2.01004 A11 1.60151 0.00000 0.00000 0.00003 0.00003 1.60154 A12 1.58855 0.00000 0.00000 -0.00001 -0.00001 1.58854 A13 2.06428 0.00000 0.00000 -0.00001 -0.00001 2.06427 A14 2.07549 0.00000 0.00000 -0.00001 -0.00001 2.07547 A15 2.12008 0.00000 0.00000 0.00001 0.00001 2.12008 A16 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 A17 2.12010 0.00000 0.00000 -0.00002 -0.00002 2.12008 A18 2.07545 0.00000 0.00000 0.00002 0.00002 2.07547 A19 1.77317 0.00000 0.00000 -0.00001 -0.00001 1.77317 A20 1.80517 0.00000 0.00000 0.00000 0.00000 1.80517 A21 1.49944 0.00000 0.00000 -0.00009 -0.00009 1.49935 A22 2.09370 0.00000 0.00000 0.00003 0.00003 2.09373 A23 2.10879 0.00000 0.00000 -0.00001 -0.00001 2.10878 A24 2.00105 0.00000 0.00000 0.00002 0.00002 2.00107 A25 1.77327 -0.00001 0.00000 -0.00010 -0.00010 1.77317 A26 1.49918 0.00001 0.00000 0.00017 0.00017 1.49935 A27 1.80522 0.00000 0.00000 -0.00004 -0.00004 1.80517 A28 2.10883 0.00000 0.00000 -0.00006 -0.00006 2.10878 A29 2.09372 0.00000 0.00000 0.00001 0.00001 2.09373 A30 2.00102 0.00000 0.00000 0.00004 0.00004 2.00107 D1 2.67992 -0.00001 0.00000 -0.00025 -0.00025 2.67966 D2 0.00026 0.00000 0.00000 -0.00026 -0.00026 0.00000 D3 -1.79243 0.00000 0.00000 -0.00023 -0.00023 -1.79266 D4 0.00030 0.00000 0.00000 -0.00030 -0.00030 0.00000 D5 -2.67936 0.00000 0.00000 -0.00031 -0.00031 -2.67966 D6 1.81113 0.00000 0.00000 -0.00028 -0.00028 1.81086 D7 -1.81059 0.00000 0.00000 -0.00027 -0.00027 -1.81086 D8 1.79294 0.00000 0.00000 -0.00028 -0.00028 1.79266 D9 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D10 3.01322 0.00000 0.00000 0.00034 0.00034 3.01356 D11 0.90753 0.00001 0.00000 0.00037 0.00037 0.90789 D12 -1.08877 0.00000 0.00000 0.00029 0.00029 -1.08848 D13 -1.25898 0.00000 0.00000 0.00030 0.00030 -1.25868 D14 2.91851 0.00000 0.00000 0.00033 0.00033 2.91884 D15 0.92222 0.00000 0.00000 0.00024 0.00024 0.92246 D16 0.88205 0.00000 0.00000 0.00027 0.00027 0.88231 D17 -1.22365 0.00000 0.00000 0.00030 0.00030 -1.22335 D18 3.06324 0.00000 0.00000 0.00022 0.00022 3.06346 D19 -0.88250 0.00000 0.00000 0.00018 0.00018 -0.88231 D20 -3.06360 0.00000 0.00000 0.00015 0.00015 -3.06346 D21 1.22320 0.00000 0.00000 0.00015 0.00015 1.22335 D22 1.25849 0.00000 0.00000 0.00019 0.00019 1.25868 D23 -0.92262 0.00000 0.00000 0.00016 0.00016 -0.92246 D24 -2.91900 0.00000 0.00000 0.00016 0.00016 -2.91884 D25 -3.01377 0.00000 0.00000 0.00021 0.00021 -3.01356 D26 1.08831 0.00000 0.00000 0.00017 0.00017 1.08848 D27 -0.90807 0.00000 0.00000 0.00017 0.00017 -0.90789 D28 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D29 2.90854 0.00000 0.00000 -0.00006 -0.00006 2.90849 D30 -2.90852 0.00000 0.00000 0.00003 0.00003 -2.90849 D31 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D32 -1.88091 0.00000 0.00000 0.00008 0.00008 -1.88083 D33 0.09259 0.00000 0.00000 0.00010 0.00010 0.09269 D34 2.79378 0.00001 0.00000 0.00020 0.00020 2.79398 D35 1.02620 0.00000 0.00000 0.00000 0.00000 1.02620 D36 2.99971 0.00000 0.00000 0.00001 0.00001 2.99972 D37 -0.58229 0.00000 0.00000 0.00012 0.00012 -0.58217 D38 -1.02610 0.00000 0.00000 -0.00010 -0.00010 -1.02620 D39 0.58215 0.00001 0.00000 0.00003 0.00003 0.58217 D40 -2.99975 0.00000 0.00000 0.00002 0.00002 -2.99972 D41 1.88094 0.00000 0.00000 -0.00011 -0.00011 1.88083 D42 -2.79400 0.00001 0.00000 0.00002 0.00002 -2.79398 D43 -0.09270 0.00000 0.00000 0.00002 0.00002 -0.09269 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000572 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-7.096403D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0738 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0708 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3759 -DE/DX = 0.0 ! ! R4 R(1,14) 2.2095 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0708 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0738 -DE/DX = 0.0 ! ! R7 R(4,11) 2.2095 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0745 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3944 -DE/DX = 0.0 ! ! R10 R(7,11) 1.37 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0745 -DE/DX = 0.0 ! ! R12 R(9,14) 1.37 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0743 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0708 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.1693 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.7494 -DE/DX = 0.0 ! ! A3 A(2,1,14) 91.0198 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.9769 -DE/DX = 0.0 ! ! A5 A(3,1,14) 91.7628 -DE/DX = 0.0 ! ! A6 A(4,1,14) 109.1409 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9758 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.755 -DE/DX = 0.0 ! ! A9 A(1,4,11) 109.143 -DE/DX = 0.0 ! ! A10 A(5,4,6) 115.1662 -DE/DX = 0.0 ! ! A11 A(5,4,11) 91.7596 -DE/DX = 0.0 ! ! A12 A(6,4,11) 91.0172 -DE/DX = 0.0 ! ! A13 A(8,7,9) 118.2743 -DE/DX = 0.0 ! ! A14 A(8,7,11) 118.9165 -DE/DX = 0.0 ! ! A15 A(9,7,11) 121.4715 -DE/DX = 0.0 ! ! A16 A(7,9,10) 118.2739 -DE/DX = 0.0 ! ! A17 A(7,9,14) 121.4729 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.9147 -DE/DX = 0.0 ! ! A19 A(4,11,7) 101.5953 -DE/DX = 0.0 ! ! A20 A(4,11,12) 103.4287 -DE/DX = 0.0 ! ! A21 A(4,11,13) 85.9118 -DE/DX = 0.0 ! ! A22 A(7,11,12) 119.9602 -DE/DX = 0.0 ! ! A23 A(7,11,13) 120.8248 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.6515 -DE/DX = 0.0 ! ! A25 A(1,14,9) 101.6009 -DE/DX = 0.0 ! ! A26 A(1,14,15) 85.8969 -DE/DX = 0.0 ! ! A27 A(1,14,16) 103.4313 -DE/DX = 0.0 ! ! A28 A(9,14,15) 120.8272 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.9614 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.6502 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 153.5479 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 0.0149 -DE/DX = 0.0 ! ! D3 D(2,1,4,11) -102.6989 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 0.0173 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -153.5158 -DE/DX = 0.0 ! ! D6 D(3,1,4,11) 103.7704 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) -103.739 -DE/DX = 0.0 ! ! D8 D(14,1,4,6) 102.7279 -DE/DX = 0.0 ! ! D9 D(14,1,4,11) 0.0141 -DE/DX = 0.0 ! ! D10 D(2,1,14,9) 172.645 -DE/DX = 0.0 ! ! D11 D(2,1,14,15) 51.9975 -DE/DX = 0.0 ! ! D12 D(2,1,14,16) -62.3819 -DE/DX = 0.0 ! ! D13 D(3,1,14,9) -72.134 -DE/DX = 0.0 ! ! D14 D(3,1,14,15) 167.2184 -DE/DX = 0.0 ! ! D15 D(3,1,14,16) 52.8391 -DE/DX = 0.0 ! ! D16 D(4,1,14,9) 50.5376 -DE/DX = 0.0 ! ! D17 D(4,1,14,15) -70.1099 -DE/DX = 0.0 ! ! D18 D(4,1,14,16) 175.5107 -DE/DX = 0.0 ! ! D19 D(1,4,11,7) -50.5634 -DE/DX = 0.0 ! ! D20 D(1,4,11,12) -175.5316 -DE/DX = 0.0 ! ! D21 D(1,4,11,13) 70.0844 -DE/DX = 0.0 ! ! D22 D(5,4,11,7) 72.1062 -DE/DX = 0.0 ! ! D23 D(5,4,11,12) -52.8621 -DE/DX = 0.0 ! ! D24 D(5,4,11,13) -167.2461 -DE/DX = 0.0 ! ! D25 D(6,4,11,7) -172.6762 -DE/DX = 0.0 ! ! D26 D(6,4,11,12) 62.3556 -DE/DX = 0.0 ! ! D27 D(6,4,11,13) -52.0284 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.003 -DE/DX = 0.0 ! ! D29 D(8,7,9,14) 166.6473 -DE/DX = 0.0 ! ! D30 D(11,7,9,10) -166.6457 -DE/DX = 0.0 ! ! D31 D(11,7,9,14) -0.0013 -DE/DX = 0.0 ! ! D32 D(8,7,11,4) -107.7683 -DE/DX = 0.0 ! ! D33 D(8,7,11,12) 5.3052 -DE/DX = 0.0 ! ! D34 D(8,7,11,13) 160.072 -DE/DX = 0.0 ! ! D35 D(9,7,11,4) 58.797 -DE/DX = 0.0 ! ! D36 D(9,7,11,12) 171.8705 -DE/DX = 0.0 ! ! D37 D(9,7,11,13) -33.3627 -DE/DX = 0.0 ! ! D38 D(7,9,14,1) -58.7914 -DE/DX = 0.0 ! ! D39 D(7,9,14,15) 33.3546 -DE/DX = 0.0 ! ! D40 D(7,9,14,16) -171.8727 -DE/DX = 0.0 ! ! D41 D(10,9,14,1) 107.7697 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) -160.0842 -DE/DX = 0.0 ! ! D43 D(10,9,14,16) -5.3116 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-277|Freq|RHF|3-21G|C6H10|CYK13|15-Oct-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||3-3 TS||0,1|C,2.221367319,0.8990573011,1.9063678087|H,3.0480734825,0.2145 398302,1.875322202|H,2.4874266149,1.9359398193,1.8800883281|C,1.032802 8737,0.508595861,2.4790438198|H,0.3743925057,1.2418553764,2.8978863124 |H,0.9389556858,-0.4782259524,2.891771017|C,-0.3355137492,1.1354149817 ,0.0893580212|H,-1.1547101222,1.8306809172,0.0864233676|C,0.8689680725 ,1.5313554406,-0.4910534324|H,0.9290585386,2.5156772177,-0.9176460136| C,-0.4150328755,0.0213128966,0.8827038952|H,-1.3197200925,-0.189611564 6,1.4222938958|H,0.2004297524,-0.833734471,0.6911621042|C,2.0251103997 ,0.8234763733,-0.293133203|H,2.003913544,-0.2408586021,-0.177702808|H, 2.9618965029,1.2178745177,-0.6409457041||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-231.6032086|RMSD=6.025e-010|RMSF=5.952e-006|ZeroPoint=0.1518 707|Thermal=0.1575588|Dipole=0.1116444,-0.0694611,0.1844191|DipoleDeri v=0.0134245,-0.0152882,0.0519586,0.044007,0.086561,-0.058804,-0.117167 4,-0.0092807,-0.2441208,-0.0608303,0.0537375,-0.0080169,0.0564851,-0.0 080373,-0.003207,-0.0241426,0.0033456,0.1405075,0.0106236,-0.0224008,- 0.0279516,-0.0407683,-0.0675265,-0.0149869,0.0147485,-0.0052336,0.0842 709,-0.0480632,-0.0204148,-0.2033624,-0.1347461,0.0327089,-0.0660481,- 0.0716289,-0.0016111,-0.1287614,0.0263989,0.0407497,0.081184,0.0558349 ,-0.0167987,-0.023191,0.0361753,-0.0260918,0.0176924,0.0939459,0.01570 01,0.0540489,0.005408,-0.0539308,0.0662779,0.0649868,0.0754893,0.03173 69,-0.0338858,-0.1273609,-0.0496,-0.2409221,-0.0757252,0.0550676,-0.25 3221,-0.1128903,-0.2178445,-0.0331981,0.0888663,0.0047025,0.1364232,-0 .0002025,0.0543002,0.058638,0.0216173,0.1218678,-0.1004858,0.0011645,- 0.1336093,0.148013,0.1016146,-0.1705235,0.0927339,-0.0716724,-0.328609 9,0.0601154,-0.0055729,0.0256613,-0.0003999,-0.0863209,0.1419101,0.007 6811,0.0651518,0.1146624,0.084503,0.0085197,-0.0196111,0.0851032,0.063 679,-0.027614,0.0188911,-0.0028641,0.0490729,-0.0751637,-0.0483774,0.0 934481,-0.0509979,0.0466092,0.0253903,0.0552188,0.0254043,0.07773,-0.0 105748,0.077874,0.0478061,0.0190544,-0.0261342,-0.0204766,0.0267163,-0 .0166562,0.0743708,0.0947993,0.0165565,-0.0207935,-0.0421034,0.0233753 ,0.0349438,-0.0470897,-0.0268758,0.0790704,0.0397247,-0.0293702,0.0281 17,0.0013173,-0.072651,-0.010423,0.0300184,0.0441218,0.0706058,-0.0613 336,-0.0343832,0.0760183,-0.0417085,0.0527791,0.0173842,0.1074412,0.03 80459,0.0577489|Polar=72.488192,1.2285732,51.4572201,-1.9616829,-12.71 53491,61.0899338|PolarDeriv=2.8461304,2.9633446,-2.4333155,8.4614233,2 .1040561,13.4482982,2.7001625,-2.1264238,-2.4798188,2.1257986,1.625565 5,5.4488765,2.6754433,-1.8009153,1.7008873,-5.1797252,-2.4547979,-19.8 178461,6.886666,-2.3887929,1.3255749,1.2914217,-0.3769152,0.4843309,-2 .941976,3.1814168,-2.1919498,-0.3825967,0.5656426,0.1308894,0.0533046, -0.0193325,-0.1630108,1.9724991,-0.8141411,2.2464099,2.3495828,1.65849 65,1.0396009,0.7129178,0.5396799,0.5822975,1.5910809,2.9744783,5.98386 27,0.6392076,1.2350065,0.5197618,-0.2485655,0.3815991,0.2863433,1.2171 925,1.8449967,2.3524681,-3.4583672,-2.9591762,3.1047286,-11.6042226,-4 .2931808,-20.3578182,-2.2727117,1.6181172,3.3905064,-2.5747595,-3.0559 806,-6.8063657,-2.5072276,-0.2012053,-0.9041113,-1.9969688,-2.1936132, 4.6240454,-2.1347152,1.4858973,-0.9472594,2.574337,-0.4509678,-1.12532 27,1.164946,-1.6734293,2.2025167,-1.1620548,2.4938536,2.0405425,0.7731 758,-0.2891089,0.8711515,-0.97414,2.0789236,4.6797405,-0.112218,-1.079 4566,-0.3380952,1.7369877,0.1879469,0.1587583,0.0556723,-0.5057006,-6. 0136891,0.5836708,3.8436074,-1.9967897,0.5685386,0.0601459,1.4134528,0 .2868465,-2.3653401,4.4920631,1.6371232,2.2045489,-0.2645327,-0.935461 3,3.242108,5.9834576,4.0464449,5.5572055,-0.2653224,2.3876031,1.514438 ,8.9049978,-6.1663255,-1.9648778,2.0814403,-5.5978671,-2.4821138,-11.3 316398,-6.3277921,3.0922104,-1.8239965,-1.0121952,0.5323502,-0.2814083 ,3.0291057,-3.6730824,3.4152287,0.6106291,-0.6863021,0.3779842,-0.3111 291,-0.6578343,0.1930734,-1.2217739,0.9376805,-0.8176317,-5.5799943,-3 .9869016,2.3941228,-2.7647729,-3.8128984,-17.7419674,2.667929,-1.08672 51,-2.5308943,-0.6781541,0.7646738,3.2487975,1.9840595,0.9261784,0.235 0055,-1.5796464,2.7315626,-4.0051809,-0.2817055,1.2111357,0.4671613,-0 .8764256,-0.2598594,-0.0534429,0.0298821,0.0055986,7.5324976,0.1727584 ,-3.9655193,2.0756486,-0.5664589,-0.0346288,-1.3841121,0.3392175,2.411 3956,-3.1111196,0.7197425,0.1563865,-3.9089417,3.0986761,1.2820619,9.4 229825,-5.2685244,-5.1991513,-0.6990788,-2.3269614,-0.6420113,-4.09820 06,3.3601411,-0.0253277,-2.6231527,6.4747939,2.6801912,13.9579587,-7.5 708142,-2.1434314,-0.4876611,2.7386706,0.8424835,-1.2674025,-1.1845041 ,-1.886764,-1.570055,0.53434,0.9607679,-0.4056057,2.6699277,1.0825812, 0.7439867,-2.5969117,-0.7371979,1.5655555,-0.1099895,-1.2930521,1.6775 959,-0.5899376,-0.1237246,-1.3617766,-0.8507095,-0.0097777,-5.5989624, -0.1522959,-0.8891334,-1.1820816,-0.3179669,0.3343766,-0.4855783,-0.80 74842,-1.9566567,-2.4741393,2.0711979,0.585376,-0.5721615,1.2323204,1. 1071419,10.9344361,-3.6475719,-0.6474759,3.1726333,0.8745692,-1.386724 6,-7.5500793,0.4348092,3.4757468,-1.5499581,8.3438475,0.9413532,12.817 2011,1.3838575,-1.1719032,0.0981442,-0.8353135,0.0566274,-0.1963522,-0 .8324741,1.3191822,-5.2189169,0.3224498,-1.3426414,-1.2247662,-0.24097 35,-0.610652,-0.3929774,-0.7487007,-1.5100389,-3.1618467,7.6812958,1.6 653183,0.669035,-3.2284259,-0.5769097,1.3709298,1.7132482,2.1525314,0. 8714421,-0.9742041,-1.0352426,0.5163907,-2.1607528,-0.6567453,-0.02244 02,2.068821,0.8877961,-2.0160382|HyperPolar=-0.0428606,7.4579366,6.183 826,1.366792,-3.1092694,-0.6380632,1.275281,-26.3318174,1.6527284,-32. 9041965|PG=C01 [X(C6H10)]|NImag=1||0.73329959,0.00532619,0.73398335,-0 .11370476,-0.03066339,0.10722674,-0.24584441,0.14776486,0.01764740,0.2 5905468,0.15247794,-0.19705628,-0.00264149,-0.16394346,0.20013429,0.00 029403,-0.00272898,-0.02340768,-0.01649695,0.00446815,0.04101810,-0.08 642226,-0.06955974,0.01346839,0.00965004,0.02681801,0.00058612,0.08322 176,-0.07454245,-0.36575129,0.01119755,-0.00694360,-0.01713610,0.00040 999,0.07981325,0.38389940,-0.00034323,0.00167955,-0.02448723,0.0005144 1,-0.00011876,0.00043246,-0.01156554,-0.01262390,0.04225057,-0.3171218 7,-0.06111777,0.02257607,-0.01746844,-0.00928977,0.02912486,0.00014339 ,0.00130198,0.01788851,0.51451291,-0.06161053,-0.15116107,0.00702690,0 .02530999,0.01187456,-0.00712536,-0.03370440,-0.00545175,0.02165908,-0 .06925791,0.70858873,0.17063260,0.05545053,-0.16202080,0.00176722,0.00 212213,0.00374697,0.00306330,-0.00009719,0.00441217,-0.31435693,-0.095 45112,0.35141050,-0.02183571,0.02368242,0.01807641,-0.00251607,-0.0016 6076,0.00627413,0.00042419,-0.00041903,-0.00442512,-0.16557992,0.13453 395,0.08798300,0.18999566,-0.01134354,0.01161837,0.00745326,-0.0020380 2,0.00035769,0.00223591,0.00017169,0.00161437,-0.00101570,0.14137390,- 0.21926839,-0.08080045,-0.14518384,0.22459007,0.00326684,-0.01427896,0 .00931423,0.00257831,0.00149338,0.00444866,-0.00200573,0.00006703,-0.0 0506533,0.10304328,-0.07513007,-0.09182981,-0.09182371,0.08623211,0.09 479733,-0.00475419,-0.03616757,0.01951140,0.00066485,-0.00030304,-0.00 429747,-0.00356587,-0.00089347,0.00607743,-0.05105370,-0.01017125,0.02 279652,0.00275129,0.01876275,-0.00963557,0.06150752,-0.00045211,-0.006 78898,0.00570831,-0.00105377,0.00122187,-0.00210844,-0.00079897,0.0011 2918,0.00206366,-0.01727895,-0.32567979,0.11173516,-0.00366593,-0.0179 6429,0.01014860,0.02542783,0.34582647,-0.00709481,0.01260622,0.0097081 0,-0.00150611,-0.00155088,-0.00542883,0.00270095,0.00034147,0.00472343 ,0.03852402,0.11682077,-0.08955989,-0.00197413,-0.01390289,0.00815745, -0.02266754,-0.12013170,0.09286686,-0.02811979,-0.00653462,0.05477523, -0.00163360,-0.00119103,-0.00750791,-0.00172830,-0.00084640,-0.0059935 2,0.04815554,0.01582419,0.01393540,-0.00287924,-0.00024987,-0.00529720 ,-0.00245595,-0.00211863,-0.00445712,0.70041120,-0.03083260,-0.0085969 1,0.06373643,-0.00171200,-0.00175919,-0.00682879,-0.00187590,-0.000303 21,-0.00586281,0.07467483,0.01982240,0.02484184,-0.00603104,0.00057361 ,-0.00828017,-0.00396270,-0.00156484,-0.00718096,-0.11984414,0.6571057 9,0.02251628,0.01316307,-0.05703331,0.00118930,0.00164570,0.00453397,0 .00227836,0.00002252,0.00615225,-0.07398890,-0.01617668,-0.03433581,0. 00331317,0.00263910,0.00581947,0.00315063,0.00170548,0.00453852,-0.129 09373,-0.22410082,0.36679761,0.00092129,0.00008567,-0.00084962,0.00004 287,-0.00004113,0.00021222,-0.00009444,0.00003060,0.00007051,-0.001162 80,-0.00019731,-0.00006334,0.00006051,-0.00004287,-0.00018351,0.000060 02,0.00005159,-0.00000233,-0.23745850,0.15020090,0.00598106,0.25410501 ,0.00058783,0.00017414,-0.00101627,0.00001399,0.00001942,0.00016583,0. 00003492,0.00001767,0.00007797,-0.00147526,-0.00068327,-0.00024493,0.0 0021467,0.00002982,0.00025460,0.00009996,0.00023985,0.00017527,0.15347 766,-0.18736826,0.01029952,-0.16381074,0.19823651,0.00244257,0.0006698 5,-0.00395395,0.00012633,0.00010311,0.00052471,0.00006857,-0.00000867, 0.00041781,-0.00440757,-0.00139343,-0.00098964,0.00023991,-0.00021278, 0.00023691,0.00033041,0.00023598,0.00056264,0.01111468,0.01121156,-0.0 6040582,-0.01100249,-0.01717026,0.04588750,0.03874042,0.02090639,-0.11 710757,0.00229883,0.00200931,0.01047310,0.00362744,0.00070603,0.012372 84,-0.10188148,-0.03143092,-0.02838946,0.00539995,0.00124074,0.0092797 1,0.00489402,0.00342300,0.00916228,-0.26640854,0.01674191,0.06503484,- 0.02229697,-0.01323412,0.00996501,0.70911105,-0.00883677,-0.00493715,0 .02051079,-0.00137414,0.00013119,-0.00276192,-0.00132884,0.00173136,-0 .00371047,0.01318413,0.00565610,0.00350520,-0.00036421,0.00010733,-0.0 0043452,-0.00028048,-0.00047864,-0.00101075,-0.07481226,-0.16086542,0. 06169322,0.02365987,0.00924060,-0.01273572,-0.06686396,0.69100233,-0.0 0933682,0.00113572,-0.00014965,-0.00069321,-0.00079390,-0.00191217,-0. 00157997,0.00159873,-0.00184191,0.01773790,0.01190932,0.00247009,-0.00 077855,-0.00085733,-0.00139070,-0.00242243,-0.00072988,-0.00327242,0.0 8992718,0.02575554,-0.12266782,-0.00090684,0.00234267,0.00629803,-0.08 700356,-0.23441900,0.32420967,0.00079847,0.00030878,-0.00184749,0.0001 3857,0.00001962,0.00032926,0.00015115,-0.00010922,0.00008121,-0.002058 03,-0.00065581,-0.00044571,0.00013942,-0.00000991,0.00019796,0.0000652 2,0.00008571,0.00019050,0.00305404,-0.03243145,0.01422405,0.00048772,- 0.00034022,-0.00143143,-0.07416740,-0.01464935,0.00820665,0.07379330,0 .00094239,0.00006556,-0.00168490,0.00002319,0.00019573,0.00033353,0.00 015879,-0.00002020,0.00038280,-0.00141764,-0.00040699,-0.00038858,0.00 004882,-0.00001626,0.00014986,0.00007448,0.00007862,0.00013330,0.00509 108,-0.00591346,0.00250138,-0.00119470,0.00059423,-0.00161248,-0.01623 052,-0.31500179,0.11866879,0.01260813,0.33371887,0.00205637,0.00079734 ,-0.00369857,0.00003201,0.00016554,0.00052766,0.00001618,-0.00023999,0 .00019650,-0.00391408,-0.00153375,-0.00039247,0.00024286,0.00010533,0. 00021697,0.00030661,0.00010490,0.00044378,0.00377996,0.01627554,-0.003 89985,-0.00157507,-0.00207166,-0.00341651,0.00422847,0.11423913,-0.096 06535,-0.01408823,-0.13175190,0.09072280,-0.03560456,-0.01217333,0.044 88291,-0.00159017,-0.00210826,-0.00484211,-0.00263203,0.00046766,-0.00 526859,0.05785459,0.02093751,0.03404460,-0.00309236,-0.00044435,-0.005 81849,-0.00509790,-0.00177186,-0.00896458,-0.14344617,-0.03898999,0.06 634525,0.00622310,0.02649008,-0.01426290,0.03988733,-0.03922029,0.0121 6582,-0.00441135,-0.00087077,0.00536971,0.56113347,0.01173687,0.000581 84,-0.02627274,0.00096601,0.00058234,0.00318947,0.00052869,0.00025784, 0.00263750,-0.02585716,-0.02337293,-0.01048705,-0.00314821,-0.00179397 ,-0.00390169,0.00521762,0.00133779,0.00914864,0.01809056,-0.33587720,0 .15799736,-0.00502858,-0.01900241,0.01674313,-0.04873525,-0.00078955,0 .02578418,0.00047878,0.00172185,0.00143430,-0.07268219,0.73062073,-0.0 4985778,-0.01592696,0.08820427,-0.00181668,-0.00194675,-0.01001118,-0. 00245765,-0.00007104,-0.00917865,0.11468465,0.03119061,0.02304625,-0.0 1337913,-0.00210827,-0.01922128,-0.01051024,-0.00613805,-0.01658461,-0 .01174333,0.11886164,-0.14286880,0.00330690,0.00018098,0.01011492,0.09 764471,0.01259191,-0.03155187,0.00479627,0.00313615,0.00731616,-0.2877 3898,-0.17726838,0.33165611,0.00048661,-0.00007998,-0.00139861,0.00000 166,-0.00008192,0.00015877,-0.00010645,0.00002531,0.00000961,-0.003814 49,-0.00018325,0.00253043,0.00031125,-0.00068667,0.00012542,-0.0003642 6,0.00048180,-0.00010666,0.00558324,0.00460233,-0.00280587,0.00003602, -0.00224513,-0.00260826,0.00010779,0.00298936,0.00266913,0.00015436,0. 00011170,-0.00009195,-0.28083117,-0.04661869,0.14390601,0.29247558,0.0 0082738,0.00011367,-0.00228557,-0.00006577,-0.00007247,0.00013288,-0.0 0004648,0.00006416,0.00028527,-0.00414464,-0.00091400,0.00098552,0.000 19034,-0.00029233,0.00027978,0.00021600,0.00006208,0.00015243,-0.02882 504,-0.00103898,0.01399089,-0.00089958,-0.00030039,-0.00264678,0.00008 773,-0.00207851,0.00604471,-0.00102836,-0.00031559,0.00053399,-0.03968 624,-0.07697048,0.03714544,0.04817831,0.07380117,0.00092341,0.00019743 ,-0.00370337,-0.00010121,-0.00010399,0.00041441,-0.00016838,0.00002062 ,0.00033473,-0.00835924,-0.00181302,0.00317153,0.00045572,-0.00015436, 0.00107958,0.00023913,0.00041427,0.00063024,0.02488229,0.00355641,-0.0 0836525,-0.00247445,-0.00286055,-0.00362732,-0.00320693,0.00779052,0.0 0411569,0.00121028,0.00045825,-0.00038070,0.13449285,0.03382286,-0.126 16751,-0.15207008,-0.04207953,0.13154230,0.00411966,0.00021335,-0.0082 6556,-0.00002969,0.00026079,0.00052292,0.00033945,0.00010244,0.0008345 0,-0.01162719,-0.00855334,-0.01015604,-0.00012952,-0.00032646,0.000093 87,0.00081488,-0.00087399,0.00088896,0.00916164,0.00733767,-0.00863840 ,0.00236499,0.00169329,0.00384552,-0.01057587,-0.00027217,0.00016900,- 0.00010775,0.00017096,-0.00008717,-0.15984041,0.14359722,0.05410560,-0 .01357672,0.02424377,0.00502992,0.17649064,0.00304543,0.00119119,-0.00 633056,0.00003862,0.00010504,0.00044619,0.00025368,0.00008351,0.000628 70,-0.00850310,-0.00656362,-0.00620980,0.00006274,0.00023418,0.0002431 0,0.00075956,0.00151621,0.00122730,0.02406965,-0.01433349,-0.01032146, -0.00066655,-0.00184062,0.00389534,-0.00437772,0.00149130,-0.00012785, -0.00013673,0.00013537,-0.00004801,0.15187678,-0.26463849,-0.02826579, -0.00511263,0.00876701,0.00280589,-0.16223374,0.27431408,0.00696751,0. 00174932,-0.01166076,0.00012307,0.00027405,0.00111811,0.00058587,0.000 13277,0.00130540,-0.01622401,-0.01329448,-0.01419966,-0.00012101,0.000 20680,0.00011609,0.00040035,-0.00021850,0.00030469,-0.00998521,0.03059 687,0.00007636,0.00262355,0.00646178,0.00237862,-0.01149226,-0.0010348 2,-0.00106824,-0.00060377,-0.00062589,-0.00078725,0.05541113,-0.047754 06,-0.04563278,0.00925783,-0.01332032,-0.00086120,-0.04468550,0.037874 87,0.06076872,-0.04082951,-0.01174358,0.05676074,-0.00282319,-0.002623 05,-0.01429783,-0.00307448,0.00072923,-0.01072996,0.05366886,0.0198036 3,0.01675968,-0.00324695,-0.00123600,-0.00408172,-0.00378289,-0.001564 18,-0.00504397,-0.08048302,-0.02219867,0.03335380,-0.00217617,-0.00064 614,0.00555911,-0.31149623,0.14951655,-0.03712262,0.00525445,-0.002446 06,0.00440506,-0.02851841,0.01946760,-0.04362004,-0.00065253,0.0012723 2,-0.00057016,0.00405928,0.00228427,0.00667537,0.77693599,0.00792670,- 0.01234380,-0.03493484,0.00343389,0.00022180,0.00861309,-0.00058090,-0 .00056707,-0.00673909,-0.02565351,-0.01084277,-0.00336690,0.00133403,0 .00003072,0.00253678,0.00083847,0.00095771,0.00284226,0.01371601,0.038 34415,-0.01641357,-0.00288815,0.00044706,0.00347194,0.12189361,-0.2216 2564,0.04734737,0.03421612,-0.01551072,0.00381883,0.00655446,-0.011541 25,0.02443710,-0.00086850,-0.00168907,-0.00188215,-0.00475762,-0.00166 416,-0.00103534,-0.04762378,0.72377744,-0.04238654,-0.02031992,0.11069 198,-0.00385454,-0.00317493,-0.01773194,-0.00590094,-0.00020604,-0.020 47626,0.09679631,0.03100253,0.01036186,-0.00509224,-0.00021882,-0.0083 2238,-0.00433591,-0.00338850,-0.00820510,-0.03411835,-0.05799275,0.049 68543,0.00552347,0.00362179,0.00635701,0.06106233,0.02535054,-0.089084 21,-0.00965793,0.00970940,0.00758717,-0.03528343,0.02095130,-0.0716149 1,0.00062237,0.00101677,0.00210568,0.00625725,0.00415454,0.00918516,-0 .12293139,-0.10104579,0.12272901,0.00036043,-0.00142877,-0.00319476,-0 .00011965,-0.00035037,-0.00099841,-0.00012768,0.00017020,-0.00004615,- 0.00188291,-0.00053952,0.00041335,0.00009181,-0.00000827,0.00023775,0. 00018577,0.00005068,0.00027890,0.00053989,-0.00086516,-0.00148765,0.00 008990,-0.00046790,-0.00069435,0.00583403,0.03506245,-0.00476559,-0.00 433536,0.00294600,0.00050152,-0.00094268,0.00155116,0.00275196,0.00016 346,-0.00025433,-0.00040786,-0.00165547,-0.00124751,0.00135874,-0.0666 0826,-0.01155837,0.00773068,0.06676069,0.00219988,-0.00200135,-0.00718 504,-0.00049339,0.00137903,0.00106487,-0.00010826,0.00034072,0.0002803 6,-0.00460311,-0.00092140,-0.00074474,0.00019025,0.00005315,0.00042335 ,0.00022551,0.00007439,0.00031144,-0.00028542,0.00144093,-0.00088556,0 .00002669,-0.00004240,-0.00029530,-0.00561654,-0.01461347,0.00473055,0 .00235374,0.00028889,0.00028089,0.00078114,0.00045553,0.00293692,-0.00 029702,0.00058831,-0.00016055,-0.00044814,0.00052377,0.00017154,-0.002 64553,-0.37652195,0.04577371,0.00742192,0.39771650,0.00538525,-0.00772 503,-0.03076067,0.00050720,-0.00058528,0.00137455,0.00024407,0.0000873 1,0.00001033,-0.01565931,-0.00627530,-0.00354897,0.00072410,0.00019300 ,0.00158230,0.00064663,0.00058175,0.00093512,0.00776741,0.00734219,-0. 01213124,-0.00005026,-0.00010494,-0.00080735,-0.01974903,0.01349701,0. 00368601,-0.00029021,0.00383824,0.00695088,0.00661044,-0.00488740,0.01 206721,-0.00067444,-0.00026683,-0.00075370,0.00064241,0.00032123,-0.00 017062,0.01815143,0.02959001,-0.02698568,-0.00405295,-0.04795839,0.047 10896,0.00180583,0.00051769,-0.00133017,0.00017372,0.00000712,0.000465 27,0.00019410,0.00040748,0.00052309,-0.00068445,-0.00010503,-0.0005146 2,0.00010570,0.00002073,0.00002280,0.00013118,0.00005778,0.00007165,-0 .00229243,0.00518602,-0.00137219,-0.00120255,-0.00039290,0.00071487,-0 .02307436,-0.01640989,0.01373394,0.00104320,-0.00001588,-0.00118225,0. 00090871,0.00043558,-0.00007228,0.00002565,-0.00006541,0.00012472,0.00 019206,-0.00011275,-0.00029167,-0.29622695,-0.09598247,0.08556888,0.00 164604,0.00129829,-0.00020275,0.31725456,0.00254738,0.00090869,-0.0026 1845,0.00007360,-0.00019893,0.00049360,0.00022444,0.00009142,0.0003758 5,-0.00193600,-0.00067582,-0.00084963,0.00021580,0.00012594,0.00019680 ,0.00015632,0.00003237,0.00001807,0.00443825,0.00033409,0.00223984,0.0 0071431,0.00023805,-0.00025549,0.01948032,0.01102997,-0.00838962,-0.00 070983,0.00038591,-0.00211048,0.00083965,-0.00157163,0.00124448,-0.000 21500,0.00027542,-0.00001208,-0.00015405,0.00067874,-0.00018458,-0.100 34662,-0.11147245,0.04476616,-0.03048220,-0.00876064,0.01235244,0.1051 5362,0.10857887,0.00823908,0.00419421,-0.00426934,-0.00001654,0.000643 93,0.00035218,0.00066641,-0.00063117,0.00081373,-0.00346556,-0.0014159 9,-0.00174231,0.00028461,0.00020510,0.00006050,0.00041004,0.00001696,0 .00018001,0.00201423,0.00806828,0.00410426,-0.00060979,-0.00011181,0.0 0042246,-0.01227448,-0.00307114,0.00822485,-0.00087141,-0.00324795,-0. 00532121,0.00285636,-0.00113742,0.00042666,0.00047629,0.00003134,0.000 46490,-0.00055728,-0.00029369,-0.00087266,0.09673251,0.04276030,-0.076 28283,0.00237481,0.00125597,0.00144286,-0.09625929,-0.04726691,0.07199 593||0.00001059,0.00000883,0.00000072,-0.00000475,-0.00000756,-0.00000 334,0.00000148,0.00000021,0.00000416,0.00000836,-0.00000529,0.00001101 ,-0.00000540,-0.00000202,-0.00000745,-0.00000056,0.00000082,0.00000484 ,0.00000428,0.00000112,0.00000494,-0.00000151,-0.00000132,-0.00000483, -0.00000171,-0.00000751,0.00000302,0.00000045,-0.00000115,0.00000200,0 .00000253,0.00000624,-0.00001156,-0.00000119,0.00000126,0.00000047,-0. 00000407,-0.00000282,-0.00000074,-0.00001430,0.00001149,-0.00001338,0. 00000860,0.00000066,0.00001036,-0.00000278,-0.00000296,-0.00000022|||@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Oct 15 14:44:15 2015.