Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3640. 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 26-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF. chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- Chair_TS_ Opt_HF ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.1815 -3.87631 0.5603 H -0.93345 -4.82813 0.13909 H -1.64939 -3.82198 1.52104 C -0.90306 -2.73962 -0.12305 C -1.21723 -1.5341 0.41043 H -0.43517 -2.79395 -1.08379 H -0.99739 -0.63662 -0.12911 H -1.68512 -1.47976 1.37117 C -3.40217 -1.44268 0.17027 H -3.40217 -0.51603 0.70527 H -3.40217 -1.44268 -0.89973 C -3.40217 -2.61632 0.84786 C -3.40217 -3.78996 0.17026 H -3.40217 -2.61632 1.91786 H -3.40217 -4.7166 0.70526 H -3.40217 -3.78996 -0.89974 Add virtual bond connecting atoms C9 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms C9 and H8 Dist= 3.96D+00. Add virtual bond connecting atoms H10 and H8 Dist= 3.93D+00. Add virtual bond connecting atoms C12 and H3 Dist= 4.22D+00. Add virtual bond connecting atoms C12 and H8 Dist= 4.01D+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) 1.3552 calculate D2E/DX2 analytically ! ! R4 R(3,12) 2.2314 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3552 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.07 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.07 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.2 calculate D2E/DX2 analytically ! ! R10 R(8,9) 2.0957 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.0786 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.1246 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3552 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3552 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.07 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! A4 A(1,3,12) 95.7419 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 120.0 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 120.0 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 120.0 calculate D2E/DX2 analytically ! ! A8 A(4,5,7) 120.0 calculate D2E/DX2 analytically ! ! A9 A(4,5,8) 120.0 calculate D2E/DX2 analytically ! ! A10 A(4,5,9) 102.9574 calculate D2E/DX2 analytically ! ! A11 A(7,5,8) 120.0 calculate D2E/DX2 analytically ! ! A12 A(7,5,9) 96.5547 calculate D2E/DX2 analytically ! ! A13 A(5,8,10) 95.573 calculate D2E/DX2 analytically ! ! A14 A(5,8,12) 96.0315 calculate D2E/DX2 analytically ! ! A15 A(10,8,12) 60.0996 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 88.9344 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.2672 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 84.8036 calculate D2E/DX2 analytically ! ! A19 A(8,9,11) 124.9627 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 120.0 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 120.0 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 120.0 calculate D2E/DX2 analytically ! ! A23 A(3,12,8) 65.159 calculate D2E/DX2 analytically ! ! A24 A(3,12,9) 128.2268 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 71.5131 calculate D2E/DX2 analytically ! ! A26 A(3,12,14) 72.441 calculate D2E/DX2 analytically ! ! A27 A(8,12,13) 125.9047 calculate D2E/DX2 analytically ! ! A28 A(8,12,14) 75.7407 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 120.0 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 120.0 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 120.0 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 120.0 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 120.0 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,12) -124.9773 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,12) 55.0227 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 180.0 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,3,12,8) -85.9961 calculate D2E/DX2 analytically ! ! D8 D(1,3,12,9) -53.3225 calculate D2E/DX2 analytically ! ! D9 D(1,3,12,13) 60.7417 calculate D2E/DX2 analytically ! ! D10 D(1,3,12,14) -168.0524 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,7) 180.0 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,9) -74.4491 calculate D2E/DX2 analytically ! ! D14 D(6,4,5,7) 0.0 calculate D2E/DX2 analytically ! ! D15 D(6,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,9) 105.5509 calculate D2E/DX2 analytically ! ! D17 D(4,5,8,10) -119.8699 calculate D2E/DX2 analytically ! ! D18 D(4,5,8,12) -59.4302 calculate D2E/DX2 analytically ! ! D19 D(7,5,8,10) 60.1301 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,12) 120.5698 calculate D2E/DX2 analytically ! ! D21 D(4,5,9,10) 175.5018 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,11) -64.4287 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,12) 55.2473 calculate D2E/DX2 analytically ! ! D24 D(7,5,9,10) -61.6185 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,11) 58.451 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,12) 178.127 calculate D2E/DX2 analytically ! ! D27 D(5,8,12,3) 86.4484 calculate D2E/DX2 analytically ! ! D28 D(5,8,12,13) 46.4933 calculate D2E/DX2 analytically ! ! D29 D(5,8,12,14) 163.4241 calculate D2E/DX2 analytically ! ! D30 D(10,8,12,3) 179.4229 calculate D2E/DX2 analytically ! ! D31 D(10,8,12,13) 139.4678 calculate D2E/DX2 analytically ! ! D32 D(10,8,12,14) -103.6014 calculate D2E/DX2 analytically ! ! D33 D(5,9,12,3) -4.8962 calculate D2E/DX2 analytically ! ! D34 D(5,9,12,13) -94.2477 calculate D2E/DX2 analytically ! ! D35 D(5,9,12,14) 85.7523 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,3) -90.6485 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) 180.0 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) 0.0 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,3) 89.3515 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 0.0 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) 180.0 calculate D2E/DX2 analytically ! ! D42 D(3,12,13,15) 55.9203 calculate D2E/DX2 analytically ! ! D43 D(3,12,13,16) -124.0797 calculate D2E/DX2 analytically ! ! D44 D(8,12,13,15) 93.8344 calculate D2E/DX2 analytically ! ! D45 D(8,12,13,16) -86.1656 calculate D2E/DX2 analytically ! ! D46 D(9,12,13,15) 180.0 calculate D2E/DX2 analytically ! ! D47 D(9,12,13,16) 0.0 calculate D2E/DX2 analytically ! ! D48 D(14,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D49 D(14,12,13,16) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181498 -3.876313 0.560297 2 1 0 -0.933448 -4.828130 0.139090 3 1 0 -1.649387 -3.821977 1.521040 4 6 0 -0.903062 -2.739616 -0.123047 5 6 0 -1.217227 -1.534100 0.410429 6 1 0 -0.435173 -2.793952 -1.083790 7 1 0 -0.997388 -0.636619 -0.129106 8 1 0 -1.685117 -1.479764 1.371173 9 6 0 -3.402168 -1.442682 0.170265 10 1 0 -3.402168 -0.516035 0.705266 11 1 0 -3.402168 -1.442681 -0.899735 12 6 0 -3.402168 -2.616320 0.847865 13 6 0 -3.402168 -3.789957 0.170264 14 1 0 -3.402168 -2.616320 1.917865 15 1 0 -3.402168 -4.716605 0.705264 16 1 0 -3.402168 -3.789957 -0.899736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 C 2.347275 3.317347 2.579651 1.355200 0.000000 6 H 2.105120 2.425200 3.052261 1.070000 2.105120 7 H 3.317347 4.200570 3.646175 2.105120 1.070000 8 H 2.579651 3.646175 2.347275 2.105120 1.070000 9 C 3.317538 4.190085 3.249289 2.830830 2.200000 10 H 4.030367 5.000930 3.829749 3.446149 2.428446 11 H 3.603558 4.316827 3.820136 2.920755 2.549284 12 C 2.569368 3.389549 2.231370 2.683915 2.477199 13 C 2.256315 2.678311 2.213111 2.726679 3.149688 14 H 2.891703 3.761744 2.164097 3.228940 2.866623 15 H 2.378756 2.535264 2.130279 3.292432 3.871592 16 H 2.659046 2.872549 2.988883 2.819927 3.402850 6 7 8 9 10 6 H 0.000000 7 H 2.425200 0.000000 8 H 3.052261 1.853294 0.000000 9 C 3.493086 2.553885 2.095666 0.000000 10 H 4.146407 2.548271 2.078574 1.070000 0.000000 11 H 3.265405 2.650768 2.847219 1.070000 1.853294 12 C 3.544842 3.264453 2.124588 1.355200 2.105120 13 C 3.371608 3.976950 3.118884 2.347275 3.317347 14 H 4.224281 3.727234 2.130469 2.105120 2.425200 15 H 3.962369 4.808890 3.724089 3.317347 4.200570 16 H 3.135117 4.039848 3.666371 2.579651 3.646175 11 12 13 14 15 11 H 0.000000 12 C 2.105120 0.000000 13 C 2.579651 1.355200 0.000000 14 H 3.052261 1.070000 2.105120 0.000000 15 H 3.646175 2.105120 1.070000 2.425200 0.000000 16 H 2.347275 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.431681 0.732460 -0.285960 2 1 0 2.057124 1.486713 0.143951 3 1 0 0.900789 0.931008 -1.193502 4 6 0 1.311928 -0.474301 0.318981 5 6 0 0.519778 -1.429594 -0.225520 6 1 0 1.842820 -0.672849 1.226523 7 1 0 0.425227 -2.382395 0.252112 8 1 0 -0.011114 -1.231047 -1.133062 9 6 0 -1.507680 -0.713251 0.239524 10 1 0 -1.904461 -1.528557 -0.328579 11 1 0 -1.419412 -0.794928 1.302745 12 6 0 -1.116936 0.422816 -0.387562 13 6 0 -0.614397 1.455435 0.331964 14 1 0 -1.205204 0.504493 -1.450783 15 1 0 -0.305884 2.352418 -0.163153 16 1 0 -0.526129 1.373758 1.395185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8057739 3.9198569 2.5222152 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.2746391630 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.50D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724688. 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) = -231.554812366 A.U. after 14 cycles NFock= 14 Conv=0.33D-08 -V/T= 1.9996 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4701039. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.24D-02 7.60D-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= 2.10D-03 1.27D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 2.78D-05 1.07D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-07 8.77D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.07D-09 4.45D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.93D-12 3.77D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.72D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 302 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16951 -11.16621 -11.16207 -11.15788 -11.15440 Alpha occ. eigenvalues -- -11.14253 -1.11892 -1.04871 -0.95350 -0.87419 Alpha occ. eigenvalues -- -0.76678 -0.75648 -0.66638 -0.64651 -0.62273 Alpha occ. eigenvalues -- -0.58081 -0.53630 -0.51658 -0.51349 -0.51227 Alpha occ. eigenvalues -- -0.48127 -0.31108 -0.26931 Alpha virt. eigenvalues -- 0.13027 0.19882 0.26224 0.28065 0.29320 Alpha virt. eigenvalues -- 0.30145 0.31510 0.35463 0.37723 0.38228 Alpha virt. eigenvalues -- 0.38859 0.41014 0.43937 0.53123 0.56807 Alpha virt. eigenvalues -- 0.58011 0.61983 0.89373 0.91171 0.91796 Alpha virt. eigenvalues -- 0.92961 0.97392 1.01663 1.04699 1.06978 Alpha virt. eigenvalues -- 1.08350 1.08716 1.10172 1.17140 1.20628 Alpha virt. eigenvalues -- 1.23485 1.31222 1.31344 1.33614 1.34817 Alpha virt. eigenvalues -- 1.35651 1.37927 1.39959 1.43703 1.44396 Alpha virt. eigenvalues -- 1.48273 1.60721 1.62734 1.68841 1.72731 Alpha virt. eigenvalues -- 1.77096 1.84001 2.13198 2.20125 2.23201 Alpha virt. eigenvalues -- 2.71761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.363232 0.394621 0.415291 0.440343 -0.119754 -0.034356 2 H 0.394621 0.451606 -0.018196 -0.049818 0.003368 -0.001677 3 H 0.415291 -0.018196 0.467695 -0.058321 0.002299 0.001801 4 C 0.440343 -0.049818 -0.058321 5.321468 0.428243 0.409411 5 C -0.119754 0.003368 0.002299 0.428243 5.409666 -0.034341 6 H -0.034356 -0.001677 0.001801 0.409411 -0.034341 0.437908 7 H 0.003399 -0.000064 0.000041 -0.049717 0.396397 -0.001698 8 H 0.002620 0.000048 0.001618 -0.059752 0.422668 0.001840 9 C -0.013344 -0.000016 0.000609 -0.029053 0.052276 -0.000003 10 H 0.000090 0.000000 -0.000021 0.000839 -0.011303 -0.000005 11 H 0.000343 0.000004 0.000019 -0.000581 -0.005924 0.000137 12 C -0.056789 0.000816 -0.015686 -0.059062 -0.079583 -0.000024 13 C 0.046859 -0.000520 -0.027324 -0.039264 -0.023399 0.000063 14 H -0.001505 0.000009 0.001023 0.001227 -0.001732 0.000000 15 H -0.010554 -0.000556 -0.001341 0.000387 0.000228 -0.000011 16 H -0.004276 -0.000121 0.000971 -0.000715 0.000638 0.000133 7 8 9 10 11 12 1 C 0.003399 0.002620 -0.013344 0.000090 0.000343 -0.056789 2 H -0.000064 0.000048 -0.000016 0.000000 0.000004 0.000816 3 H 0.000041 0.001618 0.000609 -0.000021 0.000019 -0.015686 4 C -0.049717 -0.059752 -0.029053 0.000839 -0.000581 -0.059062 5 C 0.396397 0.422668 0.052276 -0.011303 -0.005924 -0.079583 6 H -0.001698 0.001840 -0.000003 -0.000005 0.000137 -0.000024 7 H 0.452150 -0.017706 -0.002504 -0.000583 -0.000404 0.000904 8 H -0.017706 0.478855 -0.038179 -0.001298 0.001400 -0.024235 9 C -0.002504 -0.038179 5.377161 0.397707 0.402735 0.428824 10 H -0.000583 -0.001298 0.397707 0.457934 -0.016003 -0.055326 11 H -0.000404 0.001400 0.402735 -0.016003 0.435630 -0.055214 12 C 0.000904 -0.024235 0.428824 -0.055326 -0.055214 5.461745 13 C 0.000096 0.000932 -0.120540 0.003474 0.001181 0.451994 14 H 0.000015 0.000606 -0.036767 -0.001335 0.001785 0.407376 15 H 0.000000 -0.000035 0.003483 -0.000071 0.000027 -0.055620 16 H 0.000006 0.000029 0.000909 0.000031 0.001840 -0.056597 13 14 15 16 1 C 0.046859 -0.001505 -0.010554 -0.004276 2 H -0.000520 0.000009 -0.000556 -0.000121 3 H -0.027324 0.001023 -0.001341 0.000971 4 C -0.039264 0.001227 0.000387 -0.000715 5 C -0.023399 -0.001732 0.000228 0.000638 6 H 0.000063 0.000000 -0.000011 0.000133 7 H 0.000096 0.000015 0.000000 0.000006 8 H 0.000932 0.000606 -0.000035 0.000029 9 C -0.120540 -0.036767 0.003483 0.000909 10 H 0.003474 -0.001335 -0.000071 0.000031 11 H 0.001181 0.001785 0.000027 0.001840 12 C 0.451994 0.407376 -0.055620 -0.056597 13 C 5.351503 -0.034553 0.399339 0.404767 14 H -0.034553 0.436414 -0.001482 0.001812 15 H 0.399339 -0.001482 0.459708 -0.016379 16 H 0.404767 0.001812 -0.016379 0.443889 Mulliken charges: 1 1 C -0.426221 2 H 0.220494 3 H 0.229522 4 C -0.255634 5 C -0.439746 6 H 0.220821 7 H 0.219670 8 H 0.230589 9 C -0.423299 10 H 0.225868 11 H 0.233025 12 C -0.293524 13 C -0.414609 14 H 0.227106 15 H 0.222877 16 H 0.223062 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023795 4 C -0.034813 5 C 0.010513 9 C 0.035594 12 C -0.066419 13 C 0.031330 APT charges: 1 1 C -0.822262 2 H 0.545210 3 H 0.272190 4 C -0.519868 5 C -0.821465 6 H 0.525504 7 H 0.520874 8 H 0.263169 9 C -0.843303 10 H 0.477525 11 H 0.371254 12 C -0.399364 13 C -0.845616 14 H 0.444828 15 H 0.462265 16 H 0.369057 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004861 4 C 0.005636 5 C -0.037423 9 C 0.005475 12 C 0.045465 13 C -0.014293 Electronic spatial extent (au): = 560.0708 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1415 Y= 0.0714 Z= 0.1538 Tot= 0.2208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.7682 YY= -37.6282 ZZ= -36.7248 XY= 3.7218 XZ= 2.4440 YZ= -1.2282 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3945 YY= 1.7456 ZZ= 2.6489 XY= 3.7218 XZ= 2.4440 YZ= -1.2282 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.9679 YYY= -0.2230 ZZZ= 1.2512 XYY= 0.7097 XXY= -0.9564 XXZ= 3.4541 XZZ= -2.3203 YZZ= 0.7407 YYZ= 0.8894 XYZ= -1.4524 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -396.6124 YYYY= -297.6337 ZZZZ= -89.8527 XXXY= 17.7478 XXXZ= 13.4095 YYYX= 13.9222 YYYZ= -7.2352 ZZZX= 4.4748 ZZZY= -2.3738 XXYY= -114.9238 XXZZ= -75.7500 YYZZ= -67.1359 XXYZ= -0.7154 YYXZ= 5.2380 ZZXY= 1.1848 N-N= 2.342746391630D+02 E-N=-1.007058457355D+03 KE= 2.316553606591D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.047 4.149 72.056 -1.556 0.028 46.241 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.027185338 -0.014300931 -0.014779151 2 1 0.001655902 -0.004821214 0.006298098 3 1 0.029520776 -0.008300164 0.007648333 4 6 0.040719546 -0.002018054 0.004832181 5 6 -0.027572316 0.026652740 -0.009470411 6 1 -0.000838108 -0.000507738 -0.003751857 7 1 0.004945733 0.005865221 0.007400722 8 1 0.040131654 0.010468909 0.008829009 9 6 0.036009986 0.012505141 -0.001799697 10 1 -0.010437850 0.004864079 -0.005838719 11 1 -0.011209847 0.004505674 -0.000443669 12 6 -0.084032522 -0.010971972 -0.007279418 13 6 0.028052273 -0.014637560 0.011133709 14 1 0.000373652 0.000142772 0.003496609 15 1 -0.012923828 -0.004752753 -0.005938306 16 1 -0.007209714 -0.004694151 -0.000337432 ------------------------------------------------------------------- Cartesian Forces: Max 0.084032522 RMS 0.019278461 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032203005 RMS 0.007511125 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06061 0.00699 0.01060 0.01507 0.01584 Eigenvalues --- 0.01883 0.01994 0.02072 0.02210 0.02286 Eigenvalues --- 0.02623 0.02854 0.02956 0.03262 0.03650 Eigenvalues --- 0.04923 0.05202 0.06107 0.07323 0.08260 Eigenvalues --- 0.09948 0.10858 0.12339 0.12486 0.13433 Eigenvalues --- 0.15297 0.16163 0.19460 0.30678 0.34578 Eigenvalues --- 0.39887 0.40212 0.40305 0.40704 0.40838 Eigenvalues --- 0.40899 0.40992 0.41036 0.42928 0.52566 Eigenvalues --- 0.56133 0.63692 Eigenvectors required to have negative eigenvalues: R9 D37 D48 D17 D2 1 -0.42124 -0.21194 -0.20647 -0.20248 -0.20067 D5 D18 A27 A25 D38 1 0.19772 -0.17715 0.16926 0.16628 -0.16340 RFO step: Lambda0=4.949638961D-04 Lambda=-4.00803545D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.584 Iteration 1 RMS(Cart)= 0.03200745 RMS(Int)= 0.00102938 Iteration 2 RMS(Cart)= 0.00082665 RMS(Int)= 0.00062904 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00062904 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00219 0.00000 0.00250 0.00250 2.02451 R2 2.02201 0.00469 0.00000 -0.00167 -0.00190 2.02011 R3 2.56096 0.02090 0.00000 0.02092 0.02095 2.58191 R4 4.21668 0.02305 0.00000 0.14961 0.14946 4.36614 R5 2.56096 0.02469 0.00000 0.02087 0.02113 2.58209 R6 2.02201 0.00303 0.00000 0.00418 0.00418 2.02619 R7 2.02201 0.00220 0.00000 0.00254 0.00254 2.02454 R8 2.02201 -0.00398 0.00000 -0.00719 -0.00728 2.01472 R9 4.15740 0.00594 0.00000 -0.01099 -0.01102 4.14638 R10 3.96024 0.00306 0.00000 0.05770 0.05762 4.01785 R11 3.92794 0.00286 0.00000 0.06149 0.06210 3.99003 R12 4.01489 0.03220 0.00000 0.19298 0.19287 4.20776 R13 2.02201 -0.00015 0.00000 0.00221 0.00180 2.02381 R14 2.02201 0.00044 0.00000 0.00115 0.00115 2.02315 R15 2.56096 0.02407 0.00000 0.01684 0.01682 2.57778 R16 2.56096 0.01843 0.00000 0.01513 0.01513 2.57609 R17 2.02201 0.00350 0.00000 0.00580 0.00580 2.02781 R18 2.02201 0.00115 0.00000 0.00186 0.00186 2.02387 R19 2.02201 0.00034 0.00000 0.00130 0.00130 2.02331 A1 2.09440 -0.00553 0.00000 -0.02375 -0.02460 2.06980 A2 2.09440 0.00798 0.00000 0.01508 0.01415 2.10854 A3 2.09440 -0.00245 0.00000 0.00867 0.00579 2.10019 A4 1.67101 0.00450 0.00000 -0.04716 -0.04764 1.62337 A5 2.09440 -0.00086 0.00000 0.01139 0.01017 2.10456 A6 2.09440 0.00017 0.00000 -0.00637 -0.00641 2.08798 A7 2.09440 0.00069 0.00000 -0.00501 -0.00508 2.08931 A8 2.09440 0.00315 0.00000 0.01302 0.01290 2.10729 A9 2.09440 -0.00157 0.00000 0.00712 0.00660 2.10100 A10 1.79695 0.00263 0.00000 -0.00886 -0.00945 1.78749 A11 2.09440 -0.00158 0.00000 -0.02014 -0.02087 2.07353 A12 1.68520 0.00226 0.00000 0.01771 0.01842 1.70362 A13 1.66806 0.00051 0.00000 -0.02428 -0.02476 1.64330 A14 1.67607 0.00685 0.00000 -0.02432 -0.02498 1.65109 A15 1.04894 0.00171 0.00000 -0.03045 -0.03044 1.01849 A16 1.55220 -0.00213 0.00000 0.01017 0.01001 1.56221 A17 1.68018 0.00234 0.00000 0.00681 0.00623 1.68641 A18 1.48010 0.00998 0.00000 0.05737 0.05732 1.53743 A19 2.18101 0.00066 0.00000 0.00310 0.00206 2.18307 A20 2.09440 -0.00418 0.00000 -0.01551 -0.01599 2.07840 A21 2.09440 0.00215 0.00000 0.00705 0.00567 2.10006 A22 2.09440 0.00203 0.00000 0.00846 0.00724 2.10164 A23 1.13724 -0.00026 0.00000 -0.02229 -0.02217 1.11507 A24 2.23798 -0.01247 0.00000 -0.06874 -0.06807 2.16991 A25 1.24814 -0.00084 0.00000 -0.02970 -0.02923 1.21891 A26 1.26433 0.00466 0.00000 0.03241 0.03214 1.29648 A27 2.19745 0.00308 0.00000 -0.03858 -0.03761 2.15984 A28 1.32193 0.00414 0.00000 0.02042 0.02004 1.34197 A29 2.09440 0.00905 0.00000 0.02311 0.02124 2.11564 A30 2.09440 -0.00373 0.00000 -0.01040 -0.01022 2.08417 A31 2.09440 -0.00532 0.00000 -0.01271 -0.01287 2.08153 A32 2.09440 0.00697 0.00000 0.01239 0.01117 2.10557 A33 2.09440 0.00126 0.00000 0.00745 0.00624 2.10063 A34 2.09440 -0.00823 0.00000 -0.01984 -0.02106 2.07334 D1 -2.18126 -0.00171 0.00000 -0.01720 -0.01641 -2.19767 D2 0.96033 0.00794 0.00000 0.08679 0.08629 1.04662 D3 3.14159 -0.00077 0.00000 -0.00201 -0.00160 3.14000 D4 0.00000 0.00612 0.00000 0.05358 0.05386 0.05386 D5 0.00000 -0.01042 0.00000 -0.10600 -0.10660 -0.10660 D6 3.14159 -0.00354 0.00000 -0.05040 -0.05114 3.09045 D7 -1.50092 0.00119 0.00000 -0.01701 -0.01724 -1.51815 D8 -0.93065 -0.00315 0.00000 -0.02291 -0.02301 -0.95366 D9 1.06014 0.00795 0.00000 -0.01369 -0.01195 1.04819 D10 -2.93307 -0.00159 0.00000 -0.03206 -0.03105 -2.96412 D11 3.14159 0.00236 0.00000 0.01864 0.01811 -3.12348 D12 0.00000 0.00853 0.00000 0.07509 0.07493 0.07493 D13 -1.29938 0.00813 0.00000 0.03961 0.03955 -1.25983 D14 0.00000 -0.00453 0.00000 -0.03695 -0.03739 -0.03739 D15 3.14159 0.00164 0.00000 0.01949 0.01943 -3.12216 D16 1.84221 0.00124 0.00000 -0.01599 -0.01595 1.82626 D17 -2.09212 -0.00376 0.00000 0.00583 0.00561 -2.08652 D18 -1.03725 -0.00165 0.00000 -0.02772 -0.02753 -1.06479 D19 1.04947 0.00240 0.00000 0.06227 0.06134 1.11081 D20 2.10434 0.00452 0.00000 0.02873 0.02820 2.13254 D21 3.06308 0.00053 0.00000 0.00031 0.00045 3.06353 D22 -1.12449 -0.00383 0.00000 -0.01385 -0.01414 -1.13863 D23 0.96425 -0.00114 0.00000 -0.00133 -0.00146 0.96279 D24 -1.07545 0.00542 0.00000 0.01781 0.01788 -1.05757 D25 1.02016 0.00106 0.00000 0.00365 0.00329 1.02345 D26 3.10890 0.00375 0.00000 0.01617 0.01597 3.12487 D27 1.50881 -0.00022 0.00000 0.00126 0.00123 1.51003 D28 0.81146 0.00678 0.00000 0.03722 0.03718 0.84864 D29 2.85229 0.00328 0.00000 0.03224 0.03168 2.88397 D30 3.13152 -0.00341 0.00000 -0.01525 -0.01490 3.11662 D31 2.43417 0.00359 0.00000 0.02071 0.02105 2.45522 D32 -1.80819 0.00009 0.00000 0.01573 0.01555 -1.79264 D33 -0.08545 -0.00176 0.00000 -0.00569 -0.00558 -0.09103 D34 -1.64493 -0.00056 0.00000 0.05673 0.05737 -1.58756 D35 1.49666 -0.00550 0.00000 -0.00884 -0.00847 1.48819 D36 -1.58212 -0.00483 0.00000 -0.05017 -0.05022 -1.63234 D37 3.14159 -0.00364 0.00000 0.01226 0.01272 -3.12887 D38 0.00000 -0.00858 0.00000 -0.05331 -0.05312 -0.05312 D39 1.55948 0.00656 0.00000 0.03459 0.03478 1.59426 D40 0.00000 0.00775 0.00000 0.09702 0.09773 0.09773 D41 3.14159 0.00281 0.00000 0.03144 0.03188 -3.10971 D42 0.97599 0.01348 0.00000 0.09512 0.09534 1.07133 D43 -2.16560 0.00466 0.00000 0.00234 0.00260 -2.16300 D44 1.63772 0.00710 0.00000 0.06139 0.06162 1.69934 D45 -1.50387 -0.00172 0.00000 -0.03140 -0.03112 -1.53499 D46 3.14159 -0.00144 0.00000 0.00146 0.00110 -3.14050 D47 0.00000 -0.01025 0.00000 -0.09133 -0.09164 -0.09164 D48 0.00000 0.00350 0.00000 0.06703 0.06684 0.06684 D49 3.14159 -0.00532 0.00000 -0.02576 -0.02590 3.11569 Item Value Threshold Converged? Maximum Force 0.032203 0.000450 NO RMS Force 0.007511 0.000300 NO Maximum Displacement 0.130253 0.001800 NO RMS Displacement 0.031815 0.001200 NO Predicted change in Energy=-1.995658D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.193573 -3.877788 0.534587 2 1 0 -0.945824 -4.832723 0.116912 3 1 0 -1.602805 -3.841702 1.521489 4 6 0 -0.882145 -2.723001 -0.125883 5 6 0 -1.201981 -1.507582 0.410274 6 1 0 -0.428642 -2.773018 -1.096178 7 1 0 -0.973784 -0.601054 -0.113088 8 1 0 -1.636989 -1.444403 1.381583 9 6 0 -3.381593 -1.443166 0.166308 10 1 0 -3.404304 -0.513459 0.697409 11 1 0 -3.385740 -1.431192 -0.904223 12 6 0 -3.446563 -2.625246 0.843978 13 6 0 -3.404304 -3.819228 0.187509 14 1 0 -3.471095 -2.617057 1.916738 15 1 0 -3.457020 -4.741867 0.728769 16 1 0 -3.403282 -3.848544 -0.882778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071323 0.000000 3 H 1.068994 1.840267 0.000000 4 C 1.366287 2.124601 2.117705 0.000000 5 C 2.373479 3.347871 2.616023 1.366383 0.000000 6 H 2.113062 2.445701 3.061523 1.072212 2.113949 7 H 3.347353 4.238007 3.683654 2.123963 1.071342 8 H 2.614456 3.682094 2.401621 2.115905 1.066145 9 C 3.294001 4.174268 3.279265 2.823224 2.194170 10 H 4.028964 5.003713 3.873204 3.452705 2.433301 11 H 3.586307 4.308865 3.856617 2.922768 2.550008 12 C 2.596257 3.413983 2.310462 2.743433 2.544685 13 C 2.238576 2.660128 2.241742 2.767890 3.200557 14 H 2.947353 3.811238 2.268586 3.299422 2.940960 15 H 2.430541 2.586257 2.208351 3.381749 3.955660 16 H 2.625374 2.829679 3.003708 2.862842 3.463786 6 7 8 9 10 6 H 0.000000 7 H 2.445623 0.000000 8 H 3.060166 1.839869 0.000000 9 C 3.475960 2.566078 2.126155 0.000000 10 H 4.144529 2.563592 2.111433 1.070952 0.000000 11 H 3.252964 2.670684 2.878057 1.070607 1.846024 12 C 3.590806 3.335860 2.226649 1.364100 2.117288 13 C 3.405433 4.044060 3.192022 2.376265 3.344862 14 H 4.284683 3.797502 2.241752 2.109511 2.432354 15 H 4.046959 4.901175 3.822557 3.347161 4.228853 16 H 3.170296 4.128083 3.745265 2.624290 3.690499 11 12 13 14 15 11 H 0.000000 12 C 2.117940 0.000000 13 C 2.625821 1.363206 0.000000 14 H 3.061271 1.073072 2.107109 0.000000 15 H 3.692197 2.119781 1.070984 2.434396 0.000000 16 H 2.417511 2.116605 1.070688 3.059158 1.843366 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 1.315697 0.911310 -0.274782 2 1 0 1.843916 1.743368 0.145214 3 1 0 0.814460 1.042802 -1.209780 4 6 0 1.380465 -0.323852 0.305664 5 6 0 0.703376 -1.381442 -0.232907 6 1 0 1.926179 -0.452142 1.219654 7 1 0 0.739074 -2.347223 0.229441 8 1 0 0.171896 -1.270502 -1.150451 9 6 0 -1.382141 -0.903397 0.253379 10 1 0 -1.699041 -1.761341 -0.303797 11 1 0 -1.282020 -0.981158 1.316454 12 6 0 -1.204844 0.296366 -0.371044 13 6 0 -0.787854 1.396458 0.317613 14 1 0 -1.337975 0.362120 -1.433793 15 1 0 -0.652629 2.334185 -0.181775 16 1 0 -0.672050 1.357237 1.381297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6910483 3.8906237 2.4705689 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.4832449643 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998006 0.000686 -0.004195 -0.062974 Ang= 7.24 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724633. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.574883286 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0004 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.023734410 -0.006278891 -0.012585511 2 1 0.001699616 -0.002485605 0.003883136 3 1 0.024506576 -0.005828365 0.006297053 4 6 0.028788455 -0.001430467 0.007727338 5 6 -0.025293306 0.013186300 -0.011874496 6 1 -0.001072179 -0.000149909 -0.002083580 7 1 0.004599069 0.003186431 0.005335723 8 1 0.033218512 0.007251907 0.010413601 9 6 0.030414714 0.003750603 0.000613713 10 1 -0.009470219 0.003111852 -0.004678869 11 1 -0.008955698 0.003104104 -0.000162502 12 6 -0.065300652 -0.005641968 -0.008857596 13 6 0.026699930 -0.006716514 0.008451123 14 1 -0.000050874 0.000269804 0.001656583 15 1 -0.009803714 -0.002475047 -0.003978806 16 1 -0.006245820 -0.002854234 -0.000156908 ------------------------------------------------------------------- Cartesian Forces: Max 0.065300652 RMS 0.015245914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021934352 RMS 0.004646128 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.06050 0.00708 0.01078 0.01508 0.01602 Eigenvalues --- 0.01874 0.01993 0.02062 0.02209 0.02284 Eigenvalues --- 0.02613 0.02850 0.02918 0.03236 0.03645 Eigenvalues --- 0.04903 0.05199 0.06101 0.07307 0.08244 Eigenvalues --- 0.09935 0.10838 0.12315 0.12444 0.13355 Eigenvalues --- 0.15276 0.16146 0.19429 0.30644 0.34564 Eigenvalues --- 0.39860 0.40211 0.40303 0.40704 0.40836 Eigenvalues --- 0.40899 0.40991 0.41033 0.42901 0.52552 Eigenvalues --- 0.56062 0.63597 Eigenvectors required to have negative eigenvalues: R9 D37 D48 D17 D5 1 0.42306 0.21326 0.20354 0.20194 -0.20109 D2 D18 A25 A27 D38 1 0.19867 0.17639 -0.16770 -0.16678 0.16287 RFO step: Lambda0=1.001537432D-04 Lambda=-2.85911795D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.568 Iteration 1 RMS(Cart)= 0.02730128 RMS(Int)= 0.00108835 Iteration 2 RMS(Cart)= 0.00089332 RMS(Int)= 0.00060778 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00060778 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02451 0.00109 0.00000 0.00154 0.00154 2.02605 R2 2.02011 0.00233 0.00000 -0.00125 -0.00143 2.01868 R3 2.58191 0.00992 0.00000 0.01080 0.01077 2.59268 R4 4.36614 0.01654 0.00000 0.14736 0.14716 4.51330 R5 2.58209 0.01196 0.00000 0.01171 0.01188 2.59397 R6 2.02619 0.00144 0.00000 0.00222 0.00222 2.02841 R7 2.02454 0.00107 0.00000 0.00146 0.00146 2.02601 R8 2.01472 -0.00185 0.00000 -0.00243 -0.00221 2.01252 R9 4.14638 0.00144 0.00000 -0.04854 -0.04863 4.09775 R10 4.01785 0.00320 0.00000 0.06134 0.06111 4.07896 R11 3.99003 0.00358 0.00000 0.07950 0.08029 4.07032 R12 4.20776 0.02193 0.00000 0.17934 0.17943 4.38719 R13 2.02381 0.00016 0.00000 0.00079 0.00009 2.02389 R14 2.02315 0.00023 0.00000 0.00065 0.00065 2.02381 R15 2.57778 0.01186 0.00000 0.00963 0.00945 2.58722 R16 2.57609 0.00880 0.00000 0.00845 0.00845 2.58454 R17 2.02781 0.00166 0.00000 0.00283 0.00283 2.03064 R18 2.02387 0.00060 0.00000 0.00148 0.00148 2.02534 R19 2.02331 0.00023 0.00000 0.00076 0.00076 2.02407 A1 2.06980 -0.00337 0.00000 -0.01732 -0.01807 2.05173 A2 2.10854 0.00392 0.00000 0.00516 0.00437 2.11292 A3 2.10019 -0.00124 0.00000 0.00337 0.00075 2.10094 A4 1.62337 0.00030 0.00000 -0.05591 -0.05649 1.56688 A5 2.10456 -0.00004 0.00000 0.00728 0.00607 2.11063 A6 2.08798 -0.00013 0.00000 -0.00442 -0.00439 2.08359 A7 2.08931 -0.00007 0.00000 -0.00542 -0.00544 2.08387 A8 2.10729 0.00175 0.00000 0.00636 0.00605 2.11334 A9 2.10100 -0.00055 0.00000 0.00720 0.00620 2.10719 A10 1.78749 0.00098 0.00000 -0.00666 -0.00735 1.78015 A11 2.07353 -0.00146 0.00000 -0.01723 -0.01838 2.05515 A12 1.70362 0.00175 0.00000 0.01680 0.01759 1.72120 A13 1.64330 -0.00100 0.00000 -0.04353 -0.04408 1.59922 A14 1.65109 0.00176 0.00000 -0.04503 -0.04536 1.60573 A15 1.01849 -0.00034 0.00000 -0.03360 -0.03354 0.98495 A16 1.56221 -0.00044 0.00000 0.02063 0.02038 1.58259 A17 1.68641 0.00119 0.00000 0.00545 0.00527 1.69168 A18 1.53743 0.00670 0.00000 0.05345 0.05361 1.59103 A19 2.18307 0.00040 0.00000 0.00495 0.00403 2.18709 A20 2.07840 -0.00257 0.00000 -0.01097 -0.01157 2.06683 A21 2.10006 0.00103 0.00000 0.00075 -0.00101 2.09905 A22 2.10164 0.00092 0.00000 0.00351 0.00224 2.10388 A23 1.11507 -0.00102 0.00000 -0.02525 -0.02514 1.08993 A24 2.16991 -0.00817 0.00000 -0.06504 -0.06470 2.10521 A25 1.21891 -0.00091 0.00000 -0.02885 -0.02895 1.18996 A26 1.29648 0.00318 0.00000 0.03187 0.03187 1.32835 A27 2.15984 0.00044 0.00000 -0.04420 -0.04383 2.11601 A28 1.34197 0.00245 0.00000 0.01999 0.02002 1.36198 A29 2.11564 0.00444 0.00000 0.00906 0.00721 2.12285 A30 2.08417 -0.00194 0.00000 -0.00594 -0.00587 2.07830 A31 2.08153 -0.00276 0.00000 -0.00689 -0.00704 2.07449 A32 2.10557 0.00350 0.00000 0.00290 0.00176 2.10733 A33 2.10063 0.00065 0.00000 0.00324 0.00210 2.10273 A34 2.07334 -0.00468 0.00000 -0.01328 -0.01444 2.05890 D1 -2.19767 -0.00106 0.00000 -0.01745 -0.01719 -2.21486 D2 1.04662 0.00626 0.00000 0.07892 0.07842 1.12504 D3 3.14000 -0.00036 0.00000 -0.00400 -0.00391 3.13609 D4 0.05386 0.00466 0.00000 0.04948 0.04951 0.10337 D5 -0.10660 -0.00829 0.00000 -0.10386 -0.10425 -0.21085 D6 3.09045 -0.00327 0.00000 -0.05038 -0.05083 3.03962 D7 -1.51815 -0.00014 0.00000 -0.02455 -0.02461 -1.54277 D8 -0.95366 -0.00214 0.00000 -0.02627 -0.02658 -0.98024 D9 1.04819 0.00346 0.00000 -0.02623 -0.02478 1.02341 D10 -2.96412 -0.00169 0.00000 -0.03824 -0.03737 -3.00150 D11 -3.12348 0.00143 0.00000 0.00814 0.00763 -3.11585 D12 0.07493 0.00681 0.00000 0.08516 0.08506 0.15999 D13 -1.25983 0.00498 0.00000 0.02689 0.02678 -1.23305 D14 -0.03739 -0.00360 0.00000 -0.04535 -0.04576 -0.08314 D15 -3.12216 0.00178 0.00000 0.03168 0.03167 -3.09049 D16 1.82626 -0.00005 0.00000 -0.02660 -0.02661 1.79966 D17 -2.08652 -0.00186 0.00000 -0.00515 -0.00588 -2.09240 D18 -1.06479 -0.00219 0.00000 -0.04267 -0.04214 -1.10693 D19 1.11081 0.00332 0.00000 0.06965 0.06827 1.17908 D20 2.13254 0.00299 0.00000 0.03213 0.03201 2.16455 D21 3.06353 0.00029 0.00000 0.00012 0.00041 3.06394 D22 -1.13863 -0.00230 0.00000 -0.00800 -0.00813 -1.14676 D23 0.96279 -0.00056 0.00000 0.00184 0.00166 0.96445 D24 -1.05757 0.00309 0.00000 0.01082 0.01085 -1.04672 D25 1.02345 0.00051 0.00000 0.00271 0.00231 1.02577 D26 3.12487 0.00224 0.00000 0.01255 0.01210 3.13698 D27 1.51003 0.00010 0.00000 0.01145 0.01120 1.52123 D28 0.84864 0.00445 0.00000 0.04066 0.04047 0.88911 D29 2.88397 0.00270 0.00000 0.04168 0.04104 2.92500 D30 3.11662 -0.00217 0.00000 -0.01407 -0.01365 3.10297 D31 2.45522 0.00218 0.00000 0.01515 0.01562 2.47084 D32 -1.79264 0.00043 0.00000 0.01617 0.01619 -1.77645 D33 -0.09103 -0.00097 0.00000 -0.00278 -0.00280 -0.09383 D34 -1.58756 0.00195 0.00000 0.06610 0.06616 -1.52140 D35 1.48819 -0.00270 0.00000 -0.00126 -0.00130 1.48689 D36 -1.63234 -0.00433 0.00000 -0.05800 -0.05775 -1.69009 D37 -3.12887 -0.00141 0.00000 0.01088 0.01120 -3.11767 D38 -0.05312 -0.00606 0.00000 -0.05648 -0.05626 -0.10938 D39 1.59426 0.00437 0.00000 0.03504 0.03529 1.62955 D40 0.09773 0.00729 0.00000 0.10392 0.10424 0.20197 D41 -3.10971 0.00264 0.00000 0.03656 0.03679 -3.07292 D42 1.07133 0.00939 0.00000 0.08853 0.08860 1.15993 D43 -2.16300 0.00242 0.00000 -0.00291 -0.00275 -2.16574 D44 1.69934 0.00521 0.00000 0.05998 0.06015 1.75949 D45 -1.53499 -0.00176 0.00000 -0.03145 -0.03119 -1.56618 D46 -3.14050 -0.00102 0.00000 -0.00265 -0.00289 3.13980 D47 -0.09164 -0.00799 0.00000 -0.09408 -0.09423 -0.18587 D48 0.06684 0.00359 0.00000 0.06457 0.06439 0.13123 D49 3.11569 -0.00338 0.00000 -0.02686 -0.02696 3.08874 Item Value Threshold Converged? Maximum Force 0.021934 0.000450 NO RMS Force 0.004646 0.000300 NO Maximum Displacement 0.126474 0.001800 NO RMS Displacement 0.027184 0.001200 NO Predicted change in Energy=-1.429114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.210904 -3.877114 0.516370 2 1 0 -0.963470 -4.831979 0.096268 3 1 0 -1.552997 -3.856028 1.528130 4 6 0 -0.877062 -2.712503 -0.127509 5 6 0 -1.200852 -1.491511 0.409674 6 1 0 -0.446487 -2.758543 -1.109674 7 1 0 -0.961983 -0.580481 -0.102576 8 1 0 -1.585876 -1.417387 1.399845 9 6 0 -3.354800 -1.447665 0.163285 10 1 0 -3.408741 -0.516372 0.689421 11 1 0 -3.361954 -1.429318 -0.907486 12 6 0 -3.484160 -2.630916 0.839759 13 6 0 -3.392301 -3.836427 0.200347 14 1 0 -3.538022 -2.615784 1.912872 15 1 0 -3.494207 -4.754251 0.744311 16 1 0 -3.385825 -3.884748 -0.869632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072137 0.000000 3 H 1.068237 1.830369 0.000000 4 C 1.371988 2.133008 2.122658 0.000000 5 C 2.388009 3.363525 2.639297 1.372671 0.000000 6 H 2.116495 2.453712 3.063796 1.073388 2.117275 7 H 3.363457 4.256146 3.706441 2.133858 1.072116 8 H 2.640338 3.707579 2.442234 2.124277 1.064977 9 C 3.259322 4.144459 3.302954 2.797063 2.168438 10 H 4.019331 4.995563 3.911588 3.449603 2.429800 11 H 3.556133 4.282330 3.885031 2.903379 2.531627 12 C 2.612524 3.428023 2.388335 2.781946 2.587800 13 C 2.204545 2.627010 2.268574 2.774369 3.216348 14 H 2.992766 3.852258 2.372036 3.354581 2.997658 15 H 2.456583 2.613548 2.278041 3.431946 4.002116 16 H 2.579020 2.774530 3.018169 2.866845 3.484008 6 7 8 9 10 6 H 0.000000 7 H 2.454371 0.000000 8 H 3.065060 1.829459 0.000000 9 C 3.434692 2.558957 2.158492 0.000000 10 H 4.127835 2.572546 2.153919 1.070997 0.000000 11 H 3.210555 2.669880 2.911763 1.070952 1.840046 12 C 3.611652 3.384324 2.321600 1.369099 2.121222 13 C 3.399384 4.074235 3.248649 2.389344 3.355925 14 H 4.325939 3.852332 2.347387 2.111665 2.433326 15 H 4.087628 4.954768 3.899501 3.360139 4.239096 16 H 3.156844 4.169120 3.805025 2.647122 3.711756 11 12 13 14 15 11 H 0.000000 12 C 2.124061 0.000000 13 C 2.649979 1.367678 0.000000 14 H 3.064819 1.074570 2.108067 0.000000 15 H 3.714983 2.125503 1.071766 2.437313 0.000000 16 H 2.455838 2.122212 1.071090 3.061987 1.836463 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 1.192123 1.049708 -0.267887 2 1 0 1.629585 1.935174 0.149311 3 1 0 0.737748 1.129783 -1.231350 4 6 0 1.414291 -0.181991 0.294172 5 6 0 0.847648 -1.313141 -0.238407 6 1 0 1.955972 -0.249128 1.218422 7 1 0 1.000547 -2.273757 0.212450 8 1 0 0.345449 -1.280124 -1.176961 9 6 0 -1.245154 -1.048003 0.263592 10 1 0 -1.501166 -1.933752 -0.281332 11 1 0 -1.132905 -1.117953 1.326345 12 6 0 -1.267470 0.173277 -0.354801 13 6 0 -0.919197 1.318611 0.306605 14 1 0 -1.445018 0.219361 -1.413599 15 1 0 -0.940235 2.267117 -0.191969 16 1 0 -0.783417 1.312515 1.369036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6407890 3.9017036 2.4555581 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8444643982 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.26D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998526 0.000734 -0.003974 -0.054117 Ang= 6.22 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724576. 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) = -231.589311055 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0009 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 -0.019887581 -0.003147192 -0.009443654 2 1 0.001656609 -0.001340677 0.002385694 3 1 0.019788839 -0.004266398 0.005311777 4 6 0.021475502 -0.000711614 0.007096689 5 6 -0.023124191 0.006755110 -0.010877305 6 1 -0.001074600 -0.000002256 -0.001248831 7 1 0.004074178 0.001661689 0.003575278 8 1 0.027816121 0.004716948 0.010011691 9 6 0.024578380 0.000492138 0.001658140 10 1 -0.008385857 0.002736401 -0.003927067 11 1 -0.007039839 0.002373669 -0.000090276 12 6 -0.049954684 -0.002751883 -0.008561617 13 6 0.023337488 -0.003454852 0.006586762 14 1 -0.000582830 0.000295486 0.000727847 15 1 -0.007250540 -0.001460317 -0.003036745 16 1 -0.005426997 -0.001896252 -0.000168383 ------------------------------------------------------------------- Cartesian Forces: Max 0.049954684 RMS 0.012174475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015397485 RMS 0.003223285 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.06037 0.00721 0.01063 0.01506 0.01616 Eigenvalues --- 0.01856 0.01992 0.02041 0.02206 0.02281 Eigenvalues --- 0.02591 0.02836 0.02863 0.03207 0.03638 Eigenvalues --- 0.04872 0.05190 0.06077 0.07260 0.08194 Eigenvalues --- 0.09910 0.10768 0.12206 0.12401 0.13251 Eigenvalues --- 0.15228 0.16127 0.19358 0.30526 0.34515 Eigenvalues --- 0.39800 0.40208 0.40300 0.40703 0.40833 Eigenvalues --- 0.40897 0.40987 0.41028 0.42828 0.52523 Eigenvalues --- 0.55983 0.63488 Eigenvectors required to have negative eigenvalues: R9 D37 D5 D17 D48 1 0.42427 0.21393 -0.20402 0.20227 0.20185 D2 D18 A25 A27 D38 1 0.19697 0.17465 -0.16858 -0.16475 0.16163 RFO step: Lambda0=1.677173758D-05 Lambda=-2.19149376D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.554 Iteration 1 RMS(Cart)= 0.02520344 RMS(Int)= 0.00107129 Iteration 2 RMS(Cart)= 0.00086911 RMS(Int)= 0.00057064 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00057064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02605 0.00064 0.00000 0.00139 0.00139 2.02743 R2 2.01868 0.00147 0.00000 0.00080 0.00071 2.01939 R3 2.59268 0.00531 0.00000 0.00735 0.00730 2.59998 R4 4.51330 0.01229 0.00000 0.14400 0.14381 4.65711 R5 2.59397 0.00608 0.00000 0.00756 0.00764 2.60161 R6 2.02841 0.00071 0.00000 0.00130 0.00130 2.02971 R7 2.02601 0.00061 0.00000 0.00122 0.00122 2.02723 R8 2.01252 -0.00072 0.00000 0.00046 0.00083 2.01335 R9 4.09775 -0.00078 0.00000 -0.06414 -0.06419 4.03357 R10 4.07896 0.00307 0.00000 0.06444 0.06410 4.14306 R11 4.07032 0.00410 0.00000 0.09597 0.09666 4.16698 R12 4.38719 0.01540 0.00000 0.16629 0.16658 4.55377 R13 2.02389 0.00053 0.00000 0.00078 -0.00002 2.02387 R14 2.02381 0.00018 0.00000 0.00070 0.00070 2.02450 R15 2.58722 0.00656 0.00000 0.00748 0.00720 2.59443 R16 2.58454 0.00514 0.00000 0.00732 0.00732 2.59186 R17 2.03064 0.00076 0.00000 0.00121 0.00121 2.03186 R18 2.02534 0.00040 0.00000 0.00138 0.00138 2.02673 R19 2.02407 0.00022 0.00000 0.00077 0.00077 2.02484 A1 2.05173 -0.00205 0.00000 -0.01401 -0.01472 2.03701 A2 2.11292 0.00181 0.00000 -0.00140 -0.00208 2.11084 A3 2.10094 -0.00081 0.00000 -0.00039 -0.00260 2.09835 A4 1.56688 -0.00146 0.00000 -0.05900 -0.05950 1.50738 A5 2.11063 0.00016 0.00000 0.00380 0.00265 2.11328 A6 2.08359 -0.00017 0.00000 -0.00329 -0.00324 2.08036 A7 2.08387 -0.00034 0.00000 -0.00527 -0.00528 2.07859 A8 2.11334 0.00086 0.00000 0.00094 0.00055 2.11389 A9 2.10719 -0.00017 0.00000 0.00419 0.00281 2.11000 A10 1.78015 0.00037 0.00000 -0.00354 -0.00410 1.77605 A11 2.05515 -0.00121 0.00000 -0.01462 -0.01583 2.03932 A12 1.72120 0.00126 0.00000 0.01378 0.01440 1.73561 A13 1.59922 -0.00174 0.00000 -0.05413 -0.05454 1.54468 A14 1.60573 -0.00055 0.00000 -0.05487 -0.05500 1.55073 A15 0.98495 -0.00082 0.00000 -0.03282 -0.03268 0.95227 A16 1.58259 0.00040 0.00000 0.02613 0.02578 1.60837 A17 1.69168 0.00061 0.00000 0.00349 0.00363 1.69531 A18 1.59103 0.00453 0.00000 0.04758 0.04774 1.63878 A19 2.18709 0.00024 0.00000 0.00310 0.00234 2.18944 A20 2.06683 -0.00173 0.00000 -0.01145 -0.01207 2.05476 A21 2.09905 0.00046 0.00000 -0.00105 -0.00273 2.09632 A22 2.10388 0.00029 0.00000 -0.00109 -0.00222 2.10167 A23 1.08993 -0.00101 0.00000 -0.02558 -0.02554 1.06438 A24 2.10521 -0.00542 0.00000 -0.05809 -0.05797 2.04724 A25 1.18996 -0.00104 0.00000 -0.02825 -0.02865 1.16131 A26 1.32835 0.00225 0.00000 0.03066 0.03083 1.35918 A27 2.11601 -0.00077 0.00000 -0.04733 -0.04736 2.06865 A28 1.36198 0.00171 0.00000 0.02223 0.02247 1.38445 A29 2.12285 0.00203 0.00000 -0.00055 -0.00218 2.12067 A30 2.07830 -0.00103 0.00000 -0.00267 -0.00265 2.07565 A31 2.07449 -0.00144 0.00000 -0.00384 -0.00390 2.07059 A32 2.10733 0.00191 0.00000 -0.00057 -0.00158 2.10574 A33 2.10273 0.00015 0.00000 -0.00098 -0.00199 2.10074 A34 2.05890 -0.00288 0.00000 -0.01175 -0.01280 2.04611 D1 -2.21486 -0.00094 0.00000 -0.01938 -0.01940 -2.23426 D2 1.12504 0.00470 0.00000 0.06885 0.06836 1.19340 D3 3.13609 -0.00026 0.00000 -0.00511 -0.00518 3.13090 D4 0.10337 0.00350 0.00000 0.04607 0.04596 0.14933 D5 -0.21085 -0.00655 0.00000 -0.09791 -0.09814 -0.30899 D6 3.03962 -0.00279 0.00000 -0.04673 -0.04700 2.99262 D7 -1.54277 -0.00063 0.00000 -0.02558 -0.02556 -1.56832 D8 -0.98024 -0.00170 0.00000 -0.02791 -0.02829 -1.00853 D9 1.02341 0.00110 0.00000 -0.03202 -0.03092 0.99249 D10 -3.00150 -0.00166 0.00000 -0.04063 -0.03993 -3.04143 D11 -3.11585 0.00082 0.00000 0.00389 0.00349 -3.11235 D12 0.15999 0.00554 0.00000 0.08947 0.08937 0.24936 D13 -1.23305 0.00300 0.00000 0.01888 0.01872 -1.21433 D14 -0.08314 -0.00293 0.00000 -0.04717 -0.04747 -0.13062 D15 -3.09049 0.00179 0.00000 0.03841 0.03841 -3.05208 D16 1.79966 -0.00075 0.00000 -0.03218 -0.03225 1.76741 D17 -2.09240 -0.00135 0.00000 -0.01622 -0.01720 -2.10960 D18 -1.10693 -0.00221 0.00000 -0.05091 -0.05014 -1.15707 D19 1.17908 0.00307 0.00000 0.06548 0.06399 1.24307 D20 2.16455 0.00220 0.00000 0.03079 0.03105 2.19560 D21 3.06394 0.00026 0.00000 0.00224 0.00263 3.06657 D22 -1.14676 -0.00137 0.00000 -0.00526 -0.00528 -1.15204 D23 0.96445 -0.00032 0.00000 0.00129 0.00108 0.96554 D24 -1.04672 0.00176 0.00000 0.00707 0.00710 -1.03962 D25 1.02577 0.00013 0.00000 -0.00043 -0.00081 1.02496 D26 3.13698 0.00118 0.00000 0.00612 0.00555 -3.14066 D27 1.52123 0.00041 0.00000 0.01814 0.01783 1.53906 D28 0.88911 0.00302 0.00000 0.04018 0.03997 0.92908 D29 2.92500 0.00226 0.00000 0.04522 0.04455 2.96955 D30 3.10297 -0.00133 0.00000 -0.01135 -0.01088 3.09208 D31 2.47084 0.00127 0.00000 0.01068 0.01126 2.48210 D32 -1.77645 0.00051 0.00000 0.01572 0.01583 -1.76062 D33 -0.09383 -0.00043 0.00000 0.00072 0.00061 -0.09321 D34 -1.52140 0.00278 0.00000 0.06836 0.06812 -1.45329 D35 1.48689 -0.00118 0.00000 0.00605 0.00584 1.49273 D36 -1.69009 -0.00356 0.00000 -0.05731 -0.05702 -1.74712 D37 -3.11767 -0.00035 0.00000 0.01033 0.01048 -3.10719 D38 -0.10938 -0.00431 0.00000 -0.05198 -0.05179 -0.16117 D39 1.62955 0.00303 0.00000 0.03322 0.03341 1.66296 D40 0.20197 0.00625 0.00000 0.10086 0.10091 0.30288 D41 -3.07292 0.00229 0.00000 0.03855 0.03864 -3.03429 D42 1.15993 0.00650 0.00000 0.07756 0.07752 1.23746 D43 -2.16574 0.00098 0.00000 -0.00894 -0.00886 -2.17461 D44 1.75949 0.00400 0.00000 0.05561 0.05567 1.81516 D45 -1.56618 -0.00152 0.00000 -0.03090 -0.03072 -1.59690 D46 3.13980 -0.00079 0.00000 -0.00534 -0.00543 3.13437 D47 -0.18587 -0.00631 0.00000 -0.09184 -0.09182 -0.27769 D48 0.13123 0.00313 0.00000 0.05675 0.05658 0.18781 D49 3.08874 -0.00239 0.00000 -0.02975 -0.02981 3.05893 Item Value Threshold Converged? Maximum Force 0.015397 0.000450 NO RMS Force 0.003223 0.000300 NO Maximum Displacement 0.121645 0.001800 NO RMS Displacement 0.025183 0.001200 NO Predicted change in Energy=-1.078985D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.229890 -3.876606 0.505848 2 1 0 -0.982033 -4.829873 0.080523 3 1 0 -1.502567 -3.867877 1.539050 4 6 0 -0.880267 -2.706651 -0.128131 5 6 0 -1.207796 -1.481997 0.408789 6 1 0 -0.477553 -2.749921 -1.122911 7 1 0 -0.958894 -0.569934 -0.098173 8 1 0 -1.532525 -1.397207 1.419965 9 6 0 -3.327831 -1.452085 0.162772 10 1 0 -3.415309 -0.518919 0.681002 11 1 0 -3.337185 -1.430252 -0.908284 12 6 0 -3.516473 -2.633874 0.835582 13 6 0 -3.372261 -3.845803 0.209818 14 1 0 -3.602394 -2.614245 1.907177 15 1 0 -3.516473 -4.760830 0.750356 16 1 0 -3.360192 -3.904954 -0.859978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072871 0.000000 3 H 1.068613 1.823099 0.000000 4 C 1.375849 2.135875 2.124899 0.000000 5 C 2.396677 3.371498 2.656464 1.376712 0.000000 6 H 2.118558 2.455393 3.063742 1.074076 2.118252 7 H 3.372293 4.263748 3.721896 2.138373 1.072764 8 H 2.659815 3.725633 2.473720 2.129950 1.065417 9 C 3.224494 4.113269 3.325925 2.765707 2.134472 10 H 4.010087 4.986555 3.950994 3.444896 2.423785 11 H 3.524927 4.252282 3.911174 2.876505 2.504328 12 C 2.623275 3.437428 2.464437 2.807780 2.615141 13 C 2.162946 2.588107 2.294144 2.760781 3.211242 14 H 3.030850 3.887410 2.473132 3.400146 3.043230 15 H 2.463757 2.622371 2.339919 3.455572 4.024600 16 H 2.530705 2.719495 3.034382 2.849835 3.480416 6 7 8 9 10 6 H 0.000000 7 H 2.456445 0.000000 8 H 3.067413 1.821586 0.000000 9 C 3.385476 2.541289 2.192411 0.000000 10 H 4.106323 2.577536 2.205069 1.070988 0.000000 11 H 3.156753 2.655691 2.945951 1.071320 1.833702 12 C 3.617209 3.416571 2.409751 1.372911 2.123009 13 C 3.369935 4.080505 3.293130 2.394593 3.360362 14 H 4.354822 3.897272 2.450084 2.113989 2.434933 15 H 4.097307 4.982452 3.962119 3.365803 4.243684 16 H 3.116543 4.179586 3.850623 2.657749 3.720604 11 12 13 14 15 11 H 0.000000 12 C 2.126481 0.000000 13 C 2.662005 1.371551 0.000000 14 H 3.065779 1.075213 2.109674 0.000000 15 H 3.725048 2.128663 1.072498 2.439968 0.000000 16 H 2.475281 2.124851 1.071497 3.062962 1.830334 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 1.088648 1.139539 -0.264694 2 1 0 1.459093 2.055298 0.153884 3 1 0 0.690363 1.190546 -1.254998 4 6 0 1.423908 -0.076244 0.285246 5 6 0 0.940161 -1.252425 -0.241937 6 1 0 1.948726 -0.100677 1.222053 7 1 0 1.179692 -2.199009 0.202391 8 1 0 0.487310 -1.274341 -1.206073 9 6 0 -1.129219 -1.139450 0.268819 10 1 0 -1.350951 -2.043093 -0.261538 11 1 0 -1.007616 -1.202120 1.331368 12 6 0 -1.309109 0.078067 -0.339602 13 6 0 -0.996711 1.251290 0.298447 14 1 0 -1.528198 0.106281 -1.391879 15 1 0 -1.136591 2.194608 -0.192305 16 1 0 -0.847901 1.267843 1.359431 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6197740 3.9336150 2.4582749 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7558166807 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999240 0.000623 -0.003433 -0.038821 Ang= 4.47 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724576. 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) = -231.600144246 A.U. after 12 cycles NFock= 12 Conv=0.60D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016045167 -0.001845535 -0.006366333 2 1 0.001493105 -0.000736707 0.001470296 3 1 0.015505061 -0.003181554 0.004028638 4 6 0.016474831 -0.000013844 0.005543010 5 6 -0.020260872 0.003405707 -0.008454362 6 1 -0.000982761 -0.000005646 -0.000809226 7 1 0.003403312 0.000777860 0.002216703 8 1 0.023050323 0.002873719 0.008465324 9 6 0.018841282 -0.000523872 0.002050184 10 1 -0.007238972 0.002680692 -0.003214255 11 1 -0.005380459 0.001908509 -0.000095747 12 6 -0.037191715 -0.001349408 -0.007827130 13 6 0.019299870 -0.002007126 0.005320041 14 1 -0.000965757 0.000335642 0.000259876 15 1 -0.005334477 -0.000931777 -0.002387725 16 1 -0.004667604 -0.001386659 -0.000199295 ------------------------------------------------------------------- Cartesian Forces: Max 0.037191715 RMS 0.009543502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010975494 RMS 0.002372376 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06017 0.00733 0.01056 0.01503 0.01624 Eigenvalues --- 0.01841 0.01989 0.02025 0.02203 0.02275 Eigenvalues --- 0.02575 0.02812 0.02841 0.03188 0.03632 Eigenvalues --- 0.04842 0.05170 0.06033 0.07196 0.08115 Eigenvalues --- 0.09869 0.10649 0.12005 0.12383 0.13125 Eigenvalues --- 0.15153 0.16113 0.19244 0.30322 0.34432 Eigenvalues --- 0.39704 0.40204 0.40295 0.40701 0.40828 Eigenvalues --- 0.40896 0.40983 0.41022 0.42722 0.52482 Eigenvalues --- 0.55909 0.63412 Eigenvectors required to have negative eigenvalues: R9 D37 D5 D17 D48 1 0.42485 0.21400 -0.20652 0.20254 0.20109 D2 D18 A25 A27 D38 1 0.19561 0.17196 -0.16935 -0.16330 0.15986 RFO step: Lambda0=1.069022277D-06 Lambda=-1.64927990D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.02414317 RMS(Int)= 0.00103546 Iteration 2 RMS(Cart)= 0.00081813 RMS(Int)= 0.00054115 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00054115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02743 0.00042 0.00000 0.00143 0.00143 2.02886 R2 2.01939 0.00088 0.00000 0.00192 0.00189 2.02128 R3 2.59998 0.00323 0.00000 0.00622 0.00616 2.60614 R4 4.65711 0.00917 0.00000 0.14032 0.14015 4.79726 R5 2.60161 0.00320 0.00000 0.00578 0.00581 2.60742 R6 2.02971 0.00038 0.00000 0.00088 0.00088 2.03059 R7 2.02723 0.00040 0.00000 0.00125 0.00125 2.02848 R8 2.01335 -0.00028 0.00000 0.00184 0.00227 2.01562 R9 4.03357 -0.00157 0.00000 -0.06942 -0.06938 3.96419 R10 4.14306 0.00274 0.00000 0.06804 0.06761 4.21067 R11 4.16698 0.00421 0.00000 0.11107 0.11166 4.27863 R12 4.55377 0.01098 0.00000 0.15651 0.15687 4.71063 R13 2.02387 0.00079 0.00000 0.00133 0.00054 2.02442 R14 2.02450 0.00018 0.00000 0.00099 0.00099 2.02549 R15 2.59443 0.00407 0.00000 0.00693 0.00657 2.60100 R16 2.59186 0.00355 0.00000 0.00741 0.00741 2.59927 R17 2.03186 0.00034 0.00000 0.00052 0.00052 2.03238 R18 2.02673 0.00031 0.00000 0.00142 0.00142 2.02815 R19 2.02484 0.00022 0.00000 0.00094 0.00094 2.02578 A1 2.03701 -0.00128 0.00000 -0.01261 -0.01328 2.02373 A2 2.11084 0.00073 0.00000 -0.00528 -0.00585 2.10499 A3 2.09835 -0.00063 0.00000 -0.00330 -0.00517 2.09318 A4 1.50738 -0.00191 0.00000 -0.05844 -0.05883 1.44855 A5 2.11328 0.00008 0.00000 0.00037 -0.00074 2.11254 A6 2.08036 -0.00016 0.00000 -0.00281 -0.00276 2.07760 A7 2.07859 -0.00032 0.00000 -0.00440 -0.00442 2.07416 A8 2.11389 0.00030 0.00000 -0.00323 -0.00368 2.11021 A9 2.11000 -0.00006 0.00000 -0.00023 -0.00194 2.10806 A10 1.77605 0.00023 0.00000 0.00043 0.00009 1.77613 A11 2.03932 -0.00096 0.00000 -0.01288 -0.01410 2.02522 A12 1.73561 0.00085 0.00000 0.01031 0.01071 1.74632 A13 1.54468 -0.00185 0.00000 -0.05977 -0.06006 1.48462 A14 1.55073 -0.00138 0.00000 -0.05990 -0.05998 1.49075 A15 0.95227 -0.00075 0.00000 -0.03130 -0.03110 0.92117 A16 1.60837 0.00074 0.00000 0.02961 0.02925 1.63762 A17 1.69531 0.00037 0.00000 0.00270 0.00304 1.69834 A18 1.63878 0.00300 0.00000 0.04150 0.04156 1.68034 A19 2.18944 0.00011 0.00000 0.00077 0.00013 2.18957 A20 2.05476 -0.00125 0.00000 -0.01313 -0.01374 2.04102 A21 2.09632 0.00020 0.00000 -0.00204 -0.00359 2.09273 A22 2.10167 -0.00004 0.00000 -0.00433 -0.00528 2.09638 A23 1.06438 -0.00085 0.00000 -0.02579 -0.02580 1.03858 A24 2.04724 -0.00361 0.00000 -0.05150 -0.05147 1.99577 A25 1.16131 -0.00105 0.00000 -0.02780 -0.02824 1.13307 A26 1.35918 0.00164 0.00000 0.02989 0.03010 1.38927 A27 2.06865 -0.00118 0.00000 -0.04835 -0.04851 2.02014 A28 1.38445 0.00129 0.00000 0.02380 0.02411 1.40856 A29 2.12067 0.00088 0.00000 -0.00467 -0.00599 2.11468 A30 2.07565 -0.00061 0.00000 -0.00190 -0.00194 2.07370 A31 2.07059 -0.00078 0.00000 -0.00266 -0.00264 2.06795 A32 2.10574 0.00102 0.00000 -0.00326 -0.00422 2.10153 A33 2.10074 -0.00012 0.00000 -0.00415 -0.00511 2.09563 A34 2.04611 -0.00185 0.00000 -0.01155 -0.01257 2.03354 D1 -2.23426 -0.00089 0.00000 -0.02111 -0.02124 -2.25550 D2 1.19340 0.00342 0.00000 0.05970 0.05922 1.25262 D3 3.13090 -0.00023 0.00000 -0.00612 -0.00627 3.12463 D4 0.14933 0.00261 0.00000 0.04386 0.04369 0.19301 D5 -0.30899 -0.00507 0.00000 -0.09158 -0.09172 -0.40071 D6 2.99262 -0.00223 0.00000 -0.04159 -0.04176 2.95086 D7 -1.56832 -0.00072 0.00000 -0.02455 -0.02449 -1.59282 D8 -1.00853 -0.00144 0.00000 -0.02916 -0.02955 -1.03807 D9 0.99249 0.00006 0.00000 -0.03239 -0.03148 0.96101 D10 -3.04143 -0.00146 0.00000 -0.04017 -0.03959 -3.08102 D11 -3.11235 0.00044 0.00000 0.00212 0.00186 -3.11049 D12 0.24936 0.00449 0.00000 0.09258 0.09248 0.34184 D13 -1.21433 0.00179 0.00000 0.01387 0.01366 -1.20067 D14 -0.13062 -0.00238 0.00000 -0.04767 -0.04785 -0.17847 D15 -3.05208 0.00166 0.00000 0.04279 0.04276 -3.00933 D16 1.76741 -0.00103 0.00000 -0.03593 -0.03606 1.73135 D17 -2.10960 -0.00131 0.00000 -0.02666 -0.02765 -2.13725 D18 -1.15707 -0.00203 0.00000 -0.05655 -0.05559 -1.21265 D19 1.24307 0.00242 0.00000 0.05898 0.05757 1.30064 D20 2.19560 0.00170 0.00000 0.02909 0.02963 2.22523 D21 3.06657 0.00028 0.00000 0.00389 0.00433 3.07090 D22 -1.15204 -0.00082 0.00000 -0.00431 -0.00424 -1.15627 D23 0.96554 -0.00024 0.00000 -0.00051 -0.00067 0.96487 D24 -1.03962 0.00100 0.00000 0.00435 0.00437 -1.03525 D25 1.02496 -0.00011 0.00000 -0.00385 -0.00419 1.02076 D26 -3.14066 0.00047 0.00000 -0.00005 -0.00062 -3.14128 D27 1.53906 0.00054 0.00000 0.02280 0.02253 1.56159 D28 0.92908 0.00215 0.00000 0.04126 0.04105 0.97013 D29 2.96955 0.00184 0.00000 0.04734 0.04667 3.01622 D30 3.09208 -0.00074 0.00000 -0.00772 -0.00721 3.08487 D31 2.48210 0.00086 0.00000 0.01074 0.01131 2.49341 D32 -1.76062 0.00056 0.00000 0.01682 0.01693 -1.74368 D33 -0.09321 -0.00011 0.00000 0.00391 0.00372 -0.08949 D34 -1.45329 0.00271 0.00000 0.06678 0.06645 -1.38683 D35 1.49273 -0.00038 0.00000 0.01163 0.01137 1.50410 D36 -1.74712 -0.00275 0.00000 -0.05464 -0.05439 -1.80150 D37 -3.10719 0.00007 0.00000 0.00823 0.00834 -3.09885 D38 -0.16117 -0.00302 0.00000 -0.04693 -0.04675 -0.20792 D39 1.66296 0.00215 0.00000 0.03161 0.03169 1.69465 D40 0.30288 0.00497 0.00000 0.09448 0.09442 0.39730 D41 -3.03429 0.00188 0.00000 0.03933 0.03933 -2.99495 D42 1.23746 0.00455 0.00000 0.06932 0.06924 1.30670 D43 -2.17461 0.00016 0.00000 -0.01458 -0.01451 -2.18912 D44 1.81516 0.00305 0.00000 0.05065 0.05069 1.86585 D45 -1.59690 -0.00135 0.00000 -0.03326 -0.03307 -1.62997 D46 3.13437 -0.00053 0.00000 -0.00518 -0.00527 3.12910 D47 -0.27769 -0.00492 0.00000 -0.08909 -0.08903 -0.36672 D48 0.18781 0.00254 0.00000 0.04973 0.04956 0.23737 D49 3.05893 -0.00186 0.00000 -0.03417 -0.03419 3.02474 Item Value Threshold Converged? Maximum Force 0.010975 0.000450 NO RMS Force 0.002372 0.000300 NO Maximum Displacement 0.116459 0.001800 NO RMS Displacement 0.024143 0.001200 NO Predicted change in Energy=-8.125618D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.247691 -3.876602 0.500992 2 1 0 -0.998307 -4.827550 0.069511 3 1 0 -1.452124 -3.878140 1.550887 4 6 0 -0.886215 -2.703684 -0.127928 5 6 0 -1.219405 -1.476862 0.408451 6 1 0 -0.513845 -2.745200 -1.135028 7 1 0 -0.961762 -0.565720 -0.097196 8 1 0 -1.476887 -1.383547 1.439312 9 6 0 -3.302783 -1.454846 0.164221 10 1 0 -3.424581 -0.520012 0.673026 11 1 0 -3.314191 -1.429664 -0.907266 12 6 0 -3.544791 -2.635021 0.829853 13 6 0 -3.348679 -3.850833 0.217262 14 1 0 -3.664021 -2.612399 1.898475 15 1 0 -3.530269 -4.763836 0.751414 16 1 0 -3.334090 -3.917114 -0.852583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073625 0.000000 3 H 1.069614 1.817087 0.000000 4 C 1.379109 2.135967 2.125563 0.000000 5 C 2.401690 3.375037 2.669354 1.379786 0.000000 6 H 2.120180 2.453936 3.062362 1.074539 2.118685 7 H 3.376614 4.265246 3.732125 2.139519 1.073425 8 H 2.673630 3.737185 2.497209 2.132579 1.066620 9 C 3.194013 4.085916 3.349647 2.735826 2.097759 10 H 4.004390 4.980554 3.992273 3.442855 2.418338 11 H 3.498731 4.226469 3.937619 2.850537 2.474160 12 C 2.631794 3.445270 2.538600 2.826674 2.631792 13 C 2.120216 2.549521 2.318668 2.738400 3.194698 14 H 3.064281 3.918933 2.572043 3.439600 3.079896 15 H 2.461719 2.622953 2.396310 3.465327 4.032606 16 H 2.487341 2.671149 3.052865 2.826593 3.466544 6 7 8 9 10 6 H 0.000000 7 H 2.455170 0.000000 8 H 3.067373 1.815228 0.000000 9 C 3.336351 2.517789 2.228191 0.000000 10 H 4.085695 2.580854 2.264155 1.071275 0.000000 11 H 3.102329 2.633731 2.980644 1.071844 1.826739 12 C 3.613798 3.437073 2.492760 1.376390 2.124219 13 C 3.329775 4.072865 3.329341 2.397014 3.362714 14 H 4.375316 3.933676 2.550385 2.116143 2.436624 15 H 4.090522 4.994152 4.014466 3.368377 4.245863 16 H 3.067074 4.174972 3.888566 2.664139 3.725046 11 12 13 14 15 11 H 0.000000 12 C 2.126887 0.000000 13 C 2.669796 1.375473 0.000000 14 H 3.064870 1.075491 2.111785 0.000000 15 H 3.730230 2.130309 1.073251 2.441787 0.000000 16 H 2.488130 2.125735 1.071996 3.062590 1.824345 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 1.018192 1.188618 -0.263500 2 1 0 1.349985 2.118309 0.158707 3 1 0 0.679384 1.229367 -1.277217 4 6 0 1.422737 -0.013024 0.279031 5 6 0 0.985965 -1.212776 -0.244069 6 1 0 1.923729 -0.013764 1.229632 7 1 0 1.279490 -2.146179 0.197342 8 1 0 0.594194 -1.266027 -1.234704 9 6 0 -1.047812 -1.188200 0.269488 10 1 0 -1.262705 -2.102631 -0.245555 11 1 0 -0.920832 -1.247627 1.332123 12 6 0 -1.338500 0.018755 -0.324825 13 6 0 -1.028026 1.208631 0.291394 14 1 0 -1.596023 0.033741 -1.368922 15 1 0 -1.249818 2.142825 -0.188146 16 1 0 -0.872738 1.239962 1.351621 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6118302 3.9736062 2.4680048 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9048462990 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.87D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999733 0.000413 -0.002717 -0.022939 Ang= 2.65 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724590. 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) = -231.608265142 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011961383 -0.001270276 -0.003885587 2 1 0.001211303 -0.000401570 0.000874051 3 1 0.011392128 -0.002356679 0.002746790 4 6 0.012436318 0.000364062 0.003773389 5 6 -0.016434823 0.001781172 -0.005701084 6 1 -0.000847639 -0.000057770 -0.000549403 7 1 0.002658279 0.000278287 0.001223910 8 1 0.018285234 0.001628257 0.006514406 9 6 0.013494649 -0.000483426 0.001824659 10 1 -0.005996749 0.002557419 -0.002484481 11 1 -0.003874226 0.001533462 -0.000105357 12 6 -0.026362839 -0.000895766 -0.006509196 13 6 0.014690758 -0.001264730 0.004311447 14 1 -0.001154798 0.000345943 0.000019507 15 1 -0.003763949 -0.000638891 -0.001851470 16 1 -0.003772265 -0.001119494 -0.000201580 ------------------------------------------------------------------- Cartesian Forces: Max 0.026362839 RMS 0.007114901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007792866 RMS 0.001748549 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.05991 0.00743 0.01072 0.01499 0.01643 Eigenvalues --- 0.01821 0.01984 0.02013 0.02199 0.02267 Eigenvalues --- 0.02562 0.02791 0.02820 0.03166 0.03622 Eigenvalues --- 0.04804 0.05139 0.05969 0.07118 0.08015 Eigenvalues --- 0.09809 0.10493 0.11747 0.12369 0.12977 Eigenvalues --- 0.15054 0.16099 0.19096 0.30029 0.34323 Eigenvalues --- 0.39563 0.40200 0.40288 0.40699 0.40823 Eigenvalues --- 0.40894 0.40977 0.41017 0.42596 0.52432 Eigenvalues --- 0.55838 0.63359 Eigenvectors required to have negative eigenvalues: R9 D37 D5 D17 D48 1 0.42599 0.21348 -0.20737 0.20277 0.20007 D2 A25 D18 A27 D38 1 0.19370 -0.17003 0.16910 -0.16173 0.15833 RFO step: Lambda0=1.762312365D-07 Lambda=-1.14948758D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.02338373 RMS(Int)= 0.00097348 Iteration 2 RMS(Cart)= 0.00075703 RMS(Int)= 0.00050771 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00050771 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02886 0.00029 0.00000 0.00150 0.00150 2.03036 R2 2.02128 0.00057 0.00000 0.00243 0.00242 2.02370 R3 2.60614 0.00222 0.00000 0.00637 0.00631 2.61245 R4 4.79726 0.00667 0.00000 0.13598 0.13585 4.93311 R5 2.60742 0.00193 0.00000 0.00522 0.00524 2.61265 R6 2.03059 0.00022 0.00000 0.00069 0.00069 2.03128 R7 2.02848 0.00030 0.00000 0.00136 0.00136 2.02983 R8 2.01562 -0.00008 0.00000 0.00282 0.00328 2.01890 R9 3.96419 -0.00151 0.00000 -0.06491 -0.06479 3.89941 R10 4.21067 0.00226 0.00000 0.07375 0.07329 4.28396 R11 4.27863 0.00389 0.00000 0.12678 0.12731 4.40594 R12 4.71063 0.00779 0.00000 0.15004 0.15037 4.86100 R13 2.02442 0.00092 0.00000 0.00206 0.00136 2.02578 R14 2.02549 0.00018 0.00000 0.00129 0.00129 2.02679 R15 2.60100 0.00299 0.00000 0.00668 0.00624 2.60724 R16 2.59927 0.00269 0.00000 0.00805 0.00805 2.60732 R17 2.03238 0.00015 0.00000 0.00033 0.00033 2.03272 R18 2.02815 0.00026 0.00000 0.00152 0.00152 2.02967 R19 2.02578 0.00022 0.00000 0.00117 0.00117 2.02695 A1 2.02373 -0.00079 0.00000 -0.01203 -0.01262 2.01111 A2 2.10499 0.00022 0.00000 -0.00757 -0.00802 2.09697 A3 2.09318 -0.00053 0.00000 -0.00530 -0.00689 2.08629 A4 1.44855 -0.00164 0.00000 -0.05531 -0.05555 1.39300 A5 2.11254 -0.00005 0.00000 -0.00238 -0.00341 2.10913 A6 2.07760 -0.00014 0.00000 -0.00305 -0.00301 2.07459 A7 2.07416 -0.00019 0.00000 -0.00342 -0.00348 2.07069 A8 2.11021 -0.00003 0.00000 -0.00649 -0.00697 2.10325 A9 2.10806 -0.00009 0.00000 -0.00534 -0.00720 2.10086 A10 1.77613 0.00029 0.00000 0.00359 0.00348 1.77961 A11 2.02522 -0.00071 0.00000 -0.01152 -0.01271 2.01251 A12 1.74632 0.00052 0.00000 0.00706 0.00725 1.75357 A13 1.48462 -0.00158 0.00000 -0.06152 -0.06174 1.42288 A14 1.49075 -0.00140 0.00000 -0.06137 -0.06147 1.42928 A15 0.92117 -0.00049 0.00000 -0.03015 -0.02988 0.89130 A16 1.63762 0.00079 0.00000 0.03220 0.03190 1.66952 A17 1.69834 0.00025 0.00000 0.00139 0.00181 1.70016 A18 1.68034 0.00189 0.00000 0.03531 0.03525 1.71559 A19 2.18957 0.00003 0.00000 -0.00309 -0.00366 2.18591 A20 2.04102 -0.00093 0.00000 -0.01484 -0.01540 2.02562 A21 2.09273 0.00007 0.00000 -0.00333 -0.00475 2.08798 A22 2.09638 -0.00016 0.00000 -0.00576 -0.00648 2.08990 A23 1.03858 -0.00064 0.00000 -0.02558 -0.02558 1.01301 A24 1.99577 -0.00239 0.00000 -0.04501 -0.04501 1.95076 A25 1.13307 -0.00091 0.00000 -0.02814 -0.02846 1.10461 A26 1.38927 0.00122 0.00000 0.03063 0.03081 1.42008 A27 2.02014 -0.00110 0.00000 -0.04821 -0.04833 1.97182 A28 1.40856 0.00099 0.00000 0.02541 0.02575 1.43431 A29 2.11468 0.00044 0.00000 -0.00506 -0.00607 2.10861 A30 2.07370 -0.00041 0.00000 -0.00242 -0.00250 2.07120 A31 2.06795 -0.00049 0.00000 -0.00262 -0.00252 2.06543 A32 2.10153 0.00050 0.00000 -0.00566 -0.00658 2.09495 A33 2.09563 -0.00018 0.00000 -0.00613 -0.00705 2.08858 A34 2.03354 -0.00127 0.00000 -0.01256 -0.01357 2.01997 D1 -2.25550 -0.00077 0.00000 -0.02168 -0.02186 -2.27736 D2 1.25262 0.00233 0.00000 0.05138 0.05090 1.30352 D3 3.12463 -0.00021 0.00000 -0.00684 -0.00702 3.11761 D4 0.19301 0.00187 0.00000 0.04211 0.04191 0.23492 D5 -0.40071 -0.00369 0.00000 -0.08424 -0.08435 -0.48506 D6 2.95086 -0.00160 0.00000 -0.03529 -0.03542 2.91544 D7 -1.59282 -0.00061 0.00000 -0.02200 -0.02192 -1.61473 D8 -1.03807 -0.00115 0.00000 -0.02861 -0.02901 -1.06708 D9 0.96101 -0.00018 0.00000 -0.02850 -0.02766 0.93335 D10 -3.08102 -0.00114 0.00000 -0.03752 -0.03699 -3.11801 D11 -3.11049 0.00022 0.00000 0.00201 0.00189 -3.10860 D12 0.34184 0.00348 0.00000 0.09303 0.09290 0.43474 D13 -1.20067 0.00106 0.00000 0.01053 0.01032 -1.19035 D14 -0.17847 -0.00186 0.00000 -0.04680 -0.04688 -0.22535 D15 -3.00933 0.00141 0.00000 0.04422 0.04414 -2.96519 D16 1.73135 -0.00101 0.00000 -0.03828 -0.03845 1.69290 D17 -2.13725 -0.00131 0.00000 -0.03344 -0.03428 -2.17153 D18 -1.21265 -0.00168 0.00000 -0.05862 -0.05750 -1.27015 D19 1.30064 0.00169 0.00000 0.05256 0.05130 1.35194 D20 2.22523 0.00132 0.00000 0.02738 0.02809 2.25332 D21 3.07090 0.00027 0.00000 0.00501 0.00547 3.07636 D22 -1.15627 -0.00050 0.00000 -0.00410 -0.00394 -1.16022 D23 0.96487 -0.00020 0.00000 -0.00205 -0.00211 0.96275 D24 -1.03525 0.00054 0.00000 0.00193 0.00193 -1.03332 D25 1.02076 -0.00024 0.00000 -0.00718 -0.00747 1.01329 D26 -3.14128 0.00006 0.00000 -0.00512 -0.00565 3.13626 D27 1.56159 0.00052 0.00000 0.02543 0.02525 1.58684 D28 0.97013 0.00159 0.00000 0.04334 0.04312 1.01326 D29 3.01622 0.00143 0.00000 0.04897 0.04833 3.06456 D30 3.08487 -0.00038 0.00000 -0.00411 -0.00359 3.08128 D31 2.49341 0.00069 0.00000 0.01380 0.01429 2.50770 D32 -1.74368 0.00053 0.00000 0.01944 0.01949 -1.72419 D33 -0.08949 0.00005 0.00000 0.00556 0.00535 -0.08414 D34 -1.38683 0.00221 0.00000 0.06359 0.06328 -1.32355 D35 1.50410 0.00002 0.00000 0.01695 0.01668 1.52078 D36 -1.80150 -0.00202 0.00000 -0.05252 -0.05228 -1.85378 D37 -3.09885 0.00014 0.00000 0.00550 0.00566 -3.09319 D38 -0.20792 -0.00205 0.00000 -0.04113 -0.04094 -0.24886 D39 1.69465 0.00147 0.00000 0.02763 0.02764 1.72229 D40 0.39730 0.00364 0.00000 0.08565 0.08557 0.48288 D41 -2.99495 0.00144 0.00000 0.03902 0.03898 -2.95598 D42 1.30670 0.00317 0.00000 0.06348 0.06340 1.37010 D43 -2.18912 -0.00017 0.00000 -0.01833 -0.01823 -2.20735 D44 1.86585 0.00220 0.00000 0.04561 0.04572 1.91157 D45 -1.62997 -0.00114 0.00000 -0.03619 -0.03591 -1.66588 D46 3.12910 -0.00033 0.00000 -0.00367 -0.00385 3.12525 D47 -0.36672 -0.00367 0.00000 -0.08548 -0.08548 -0.45220 D48 0.23737 0.00185 0.00000 0.04279 0.04259 0.27996 D49 3.02474 -0.00149 0.00000 -0.03902 -0.03904 2.98570 Item Value Threshold Converged? Maximum Force 0.007793 0.000450 NO RMS Force 0.001749 0.000300 NO Maximum Displacement 0.113476 0.001800 NO RMS Displacement 0.023367 0.001200 NO Predicted change in Energy=-5.768627D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262697 -3.877179 0.499326 2 1 0 -1.010948 -4.825250 0.060968 3 1 0 -1.402782 -3.887980 1.560965 4 6 0 -0.891427 -2.702090 -0.127168 5 6 0 -1.232281 -1.474366 0.409466 6 1 0 -0.550409 -2.742408 -1.145749 7 1 0 -0.967262 -0.565181 -0.097415 8 1 0 -1.418881 -1.375670 1.456758 9 6 0 -3.281352 -1.455477 0.166798 10 1 0 -3.438225 -0.519749 0.665776 11 1 0 -3.293445 -1.425616 -0.905246 12 6 0 -3.570288 -2.634797 0.821981 13 6 0 -3.324468 -3.853874 0.224409 14 1 0 -3.724070 -2.609597 1.886301 15 1 0 -3.540236 -4.764299 0.751825 16 1 0 -3.310871 -3.927497 -0.845589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074418 0.000000 3 H 1.070896 1.811629 0.000000 4 C 1.382450 2.134827 2.125467 0.000000 5 C 2.404685 3.376221 2.679656 1.382557 0.000000 6 H 2.121633 2.450814 3.060257 1.074907 2.119333 7 H 3.378271 4.263236 3.739104 2.138462 1.074142 8 H 2.683023 3.743559 2.514522 2.132233 1.068354 9 C 3.170202 4.064640 3.374877 2.711494 2.063477 10 H 4.004119 4.979438 4.036010 3.446382 2.417266 11 H 3.479501 4.207241 3.964851 2.829219 2.445249 12 C 2.640567 3.453613 2.610488 2.842834 2.642545 13 C 2.080150 2.514490 2.341031 2.714756 3.173886 14 H 3.096583 3.949935 2.669923 3.476561 3.111078 15 H 2.457219 2.622651 2.447724 3.470090 4.033302 16 H 2.450785 2.630105 3.071460 2.805612 3.451601 6 7 8 9 10 6 H 0.000000 7 H 2.452160 0.000000 8 H 3.065168 1.810057 0.000000 9 C 3.291962 2.493481 2.266972 0.000000 10 H 4.069559 2.586539 2.331524 1.071996 0.000000 11 H 3.052217 2.608461 3.015883 1.072529 1.819249 12 C 3.605996 3.450267 2.572332 1.379689 2.124916 13 C 3.287566 4.059002 3.360274 2.399476 3.365135 14 H 4.391251 3.964184 2.649713 2.117706 2.436976 15 H 4.077731 4.997399 4.059542 3.370101 4.246648 16 H 3.019053 4.166226 3.923295 2.671456 3.730039 11 12 13 14 15 11 H 0.000000 12 C 2.126517 0.000000 13 C 2.678343 1.379735 0.000000 14 H 3.062676 1.075668 2.114188 0.000000 15 H 3.735451 2.130869 1.074056 2.442043 0.000000 16 H 2.502653 2.125831 1.072614 3.061179 1.817849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985747 1.204872 -0.262656 2 1 0 1.307437 2.136550 0.164970 3 1 0 0.706008 1.249119 -1.295423 4 6 0 1.419636 0.007523 0.275178 5 6 0 0.992466 -1.199746 -0.245870 6 1 0 1.893535 0.013493 1.239963 7 1 0 1.309079 -2.126579 0.195171 8 1 0 0.666925 -1.264868 -1.261332 9 6 0 -1.006243 -1.203774 0.267046 10 1 0 -1.241783 -2.122319 -0.232928 11 1 0 -0.876215 -1.265740 1.329858 12 6 0 -1.362288 -0.002225 -0.310061 13 6 0 -1.021329 1.195596 0.283775 14 1 0 -1.656487 0.006268 -1.344680 15 1 0 -1.291843 2.123754 -0.184137 16 1 0 -0.864590 1.236846 1.344073 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6086034 4.0107321 2.4774798 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0821266336 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 0.000174 -0.002001 -0.007590 Ang= 0.90 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724606. 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) = -231.614009774 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007827124 -0.000933330 -0.002080455 2 1 0.000834852 -0.000203810 0.000468147 3 1 0.007492493 -0.001674799 0.001685004 4 6 0.008484664 0.000457714 0.002086048 5 6 -0.011583358 0.001024283 -0.003113166 6 1 -0.000666234 -0.000098850 -0.000371117 7 1 0.001870854 0.000028312 0.000553116 8 1 0.013245904 0.000898625 0.004453110 9 6 0.008597212 0.000006838 0.001174841 10 1 -0.004553430 0.002239209 -0.001757834 11 1 -0.002459615 0.001123067 -0.000090383 12 6 -0.017046164 -0.001022238 -0.004605319 13 6 0.009795106 -0.000797020 0.003193824 14 1 -0.001153031 0.000316586 -0.000110227 15 1 -0.002335898 -0.000458387 -0.001307611 16 1 -0.002696231 -0.000906198 -0.000177978 ------------------------------------------------------------------- Cartesian Forces: Max 0.017046164 RMS 0.004785294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005326515 RMS 0.001209739 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.05959 0.00750 0.01094 0.01495 0.01675 Eigenvalues --- 0.01797 0.01976 0.02003 0.02193 0.02256 Eigenvalues --- 0.02548 0.02773 0.02795 0.03137 0.03611 Eigenvalues --- 0.04758 0.05096 0.05888 0.07030 0.07906 Eigenvalues --- 0.09733 0.10309 0.11460 0.12351 0.12817 Eigenvalues --- 0.14933 0.16085 0.18923 0.29656 0.34192 Eigenvalues --- 0.39383 0.40195 0.40281 0.40696 0.40817 Eigenvalues --- 0.40891 0.40972 0.41012 0.42460 0.52375 Eigenvalues --- 0.55768 0.63316 Eigenvectors required to have negative eigenvalues: R9 D37 D5 D17 D48 1 -0.42745 -0.21254 0.20706 -0.20269 -0.19885 D2 A25 D18 A27 D38 1 -0.19155 0.17084 -0.16586 0.16016 -0.15688 RFO step: Lambda0=2.528246816D-07 Lambda=-6.81511016D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.659 Iteration 1 RMS(Cart)= 0.02295787 RMS(Int)= 0.00087736 Iteration 2 RMS(Cart)= 0.00069449 RMS(Int)= 0.00045390 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00045390 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03036 0.00018 0.00000 0.00151 0.00151 2.03187 R2 2.02370 0.00043 0.00000 0.00264 0.00262 2.02632 R3 2.61245 0.00161 0.00000 0.00659 0.00654 2.61900 R4 4.93311 0.00448 0.00000 0.13030 0.13020 5.06331 R5 2.61265 0.00134 0.00000 0.00525 0.00528 2.61794 R6 2.03128 0.00014 0.00000 0.00066 0.00066 2.03194 R7 2.02983 0.00022 0.00000 0.00147 0.00147 2.03130 R8 2.01890 -0.00001 0.00000 0.00357 0.00402 2.02292 R9 3.89941 -0.00105 0.00000 -0.05337 -0.05315 3.84625 R10 4.28396 0.00170 0.00000 0.08087 0.08039 4.36434 R11 4.40594 0.00319 0.00000 0.14208 0.14256 4.54850 R12 4.86100 0.00533 0.00000 0.14679 0.14705 5.00805 R13 2.02578 0.00092 0.00000 0.00266 0.00206 2.02784 R14 2.02679 0.00015 0.00000 0.00147 0.00147 2.02826 R15 2.60724 0.00252 0.00000 0.00669 0.00619 2.61342 R16 2.60732 0.00202 0.00000 0.00848 0.00848 2.61580 R17 2.03272 0.00006 0.00000 0.00031 0.00031 2.03303 R18 2.02967 0.00022 0.00000 0.00161 0.00161 2.03128 R19 2.02695 0.00021 0.00000 0.00138 0.00138 2.02833 A1 2.01111 -0.00046 0.00000 -0.01141 -0.01186 1.99924 A2 2.09697 0.00001 0.00000 -0.00857 -0.00886 2.08811 A3 2.08629 -0.00041 0.00000 -0.00591 -0.00718 2.07911 A4 1.39300 -0.00113 0.00000 -0.05037 -0.05049 1.34250 A5 2.10913 -0.00009 0.00000 -0.00355 -0.00442 2.10470 A6 2.07459 -0.00014 0.00000 -0.00377 -0.00376 2.07082 A7 2.07069 -0.00008 0.00000 -0.00295 -0.00304 2.06765 A8 2.10325 -0.00017 0.00000 -0.00913 -0.00959 2.09366 A9 2.10086 -0.00011 0.00000 -0.00911 -0.01084 2.09002 A10 1.77961 0.00028 0.00000 0.00399 0.00402 1.78363 A11 2.01251 -0.00048 0.00000 -0.01077 -0.01190 2.00061 A12 1.75357 0.00028 0.00000 0.00443 0.00447 1.75805 A13 1.42288 -0.00112 0.00000 -0.06067 -0.06088 1.36200 A14 1.42928 -0.00106 0.00000 -0.06050 -0.06061 1.36867 A15 0.89130 -0.00019 0.00000 -0.02916 -0.02881 0.86248 A16 1.66952 0.00068 0.00000 0.03399 0.03377 1.70329 A17 1.70016 0.00016 0.00000 -0.00169 -0.00128 1.69888 A18 1.71559 0.00105 0.00000 0.02939 0.02927 1.74486 A19 2.18591 -0.00004 0.00000 -0.00912 -0.00963 2.17628 A20 2.02562 -0.00067 0.00000 -0.01601 -0.01642 2.00920 A21 2.08798 0.00004 0.00000 -0.00429 -0.00556 2.08242 A22 2.08990 -0.00016 0.00000 -0.00588 -0.00633 2.08357 A23 1.01301 -0.00039 0.00000 -0.02413 -0.02408 0.98892 A24 1.95076 -0.00146 0.00000 -0.03865 -0.03864 1.91212 A25 1.10461 -0.00070 0.00000 -0.02844 -0.02863 1.07598 A26 1.42008 0.00088 0.00000 0.03331 0.03344 1.45353 A27 1.97182 -0.00078 0.00000 -0.04637 -0.04639 1.92543 A28 1.43431 0.00073 0.00000 0.02781 0.02817 1.46248 A29 2.10861 0.00030 0.00000 -0.00407 -0.00481 2.10380 A30 2.07120 -0.00031 0.00000 -0.00310 -0.00320 2.06800 A31 2.06543 -0.00033 0.00000 -0.00221 -0.00200 2.06342 A32 2.09495 0.00023 0.00000 -0.00690 -0.00768 2.08727 A33 2.08858 -0.00013 0.00000 -0.00676 -0.00754 2.08104 A34 2.01997 -0.00089 0.00000 -0.01410 -0.01499 2.00498 D1 -2.27736 -0.00055 0.00000 -0.01994 -0.02014 -2.29749 D2 1.30352 0.00144 0.00000 0.04252 0.04210 1.34562 D3 3.11761 -0.00017 0.00000 -0.00705 -0.00722 3.11039 D4 0.23492 0.00121 0.00000 0.03869 0.03850 0.27342 D5 -0.48506 -0.00239 0.00000 -0.07329 -0.07338 -0.55844 D6 2.91544 -0.00101 0.00000 -0.02754 -0.02766 2.88778 D7 -1.61473 -0.00039 0.00000 -0.01801 -0.01791 -1.63264 D8 -1.06708 -0.00082 0.00000 -0.02550 -0.02592 -1.09300 D9 0.93335 -0.00009 0.00000 -0.02174 -0.02096 0.91239 D10 -3.11801 -0.00076 0.00000 -0.03309 -0.03261 3.13256 D11 -3.10860 0.00009 0.00000 0.00188 0.00186 -3.10674 D12 0.43474 0.00239 0.00000 0.08801 0.08787 0.52261 D13 -1.19035 0.00055 0.00000 0.00618 0.00599 -1.18436 D14 -0.22535 -0.00130 0.00000 -0.04388 -0.04388 -0.26923 D15 -2.96519 0.00100 0.00000 0.04225 0.04212 -2.92307 D16 1.69290 -0.00083 0.00000 -0.03958 -0.03975 1.65315 D17 -2.17153 -0.00110 0.00000 -0.03449 -0.03521 -2.20674 D18 -1.27015 -0.00113 0.00000 -0.05549 -0.05431 -1.32446 D19 1.35194 0.00103 0.00000 0.04704 0.04594 1.39788 D20 2.25332 0.00099 0.00000 0.02604 0.02683 2.28016 D21 3.07636 0.00024 0.00000 0.00714 0.00759 3.08396 D22 -1.16022 -0.00029 0.00000 -0.00284 -0.00263 -1.16284 D23 0.96275 -0.00016 0.00000 -0.00224 -0.00223 0.96052 D24 -1.03332 0.00026 0.00000 0.00040 0.00039 -1.03293 D25 1.01329 -0.00026 0.00000 -0.00958 -0.00983 1.00346 D26 3.13626 -0.00014 0.00000 -0.00898 -0.00943 3.12682 D27 1.58684 0.00039 0.00000 0.02545 0.02538 1.61222 D28 1.01326 0.00113 0.00000 0.04382 0.04364 1.05690 D29 3.06456 0.00101 0.00000 0.04965 0.04907 3.11362 D30 3.08128 -0.00019 0.00000 -0.00197 -0.00151 3.07977 D31 2.50770 0.00055 0.00000 0.01639 0.01674 2.52444 D32 -1.72419 0.00043 0.00000 0.02223 0.02217 -1.70202 D33 -0.08414 0.00008 0.00000 0.00506 0.00486 -0.07928 D34 -1.32355 0.00157 0.00000 0.05870 0.05846 -1.26509 D35 1.52078 0.00020 0.00000 0.02252 0.02227 1.54305 D36 -1.85378 -0.00136 0.00000 -0.05185 -0.05162 -1.90540 D37 -3.09319 0.00012 0.00000 0.00179 0.00197 -3.09122 D38 -0.24886 -0.00125 0.00000 -0.03439 -0.03422 -0.28308 D39 1.72229 0.00087 0.00000 0.01967 0.01967 1.74196 D40 0.48288 0.00236 0.00000 0.07331 0.07326 0.55614 D41 -2.95598 0.00099 0.00000 0.03713 0.03707 -2.91890 D42 1.37010 0.00204 0.00000 0.05639 0.05632 1.42643 D43 -2.20735 -0.00021 0.00000 -0.01902 -0.01891 -2.22626 D44 1.91157 0.00143 0.00000 0.03885 0.03902 1.95059 D45 -1.66588 -0.00083 0.00000 -0.03657 -0.03621 -1.70209 D46 3.12525 -0.00024 0.00000 -0.00416 -0.00444 3.12081 D47 -0.45220 -0.00249 0.00000 -0.07957 -0.07967 -0.53187 D48 0.27996 0.00112 0.00000 0.03205 0.03185 0.31182 D49 2.98570 -0.00113 0.00000 -0.04336 -0.04338 2.94232 Item Value Threshold Converged? Maximum Force 0.005327 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.113592 0.001800 NO RMS Displacement 0.022934 0.001200 NO Predicted change in Energy=-3.552738D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.274017 -3.878359 0.498957 2 1 0 -1.020428 -4.822896 0.052154 3 1 0 -1.355828 -3.898863 1.567917 4 6 0 -0.895349 -2.700792 -0.126104 5 6 0 -1.243551 -1.472996 0.412852 6 1 0 -0.586360 -2.739701 -1.155275 7 1 0 -0.972286 -0.566515 -0.097203 8 1 0 -1.358795 -1.371374 1.472249 9 6 0 -3.264259 -1.454314 0.169879 10 1 0 -3.457094 -0.518343 0.658028 11 1 0 -3.273038 -1.419028 -0.902812 12 6 0 -3.593688 -2.633689 0.812639 13 6 0 -3.301971 -3.856134 0.232474 14 1 0 -3.784180 -2.605342 1.871092 15 1 0 -3.547434 -4.763344 0.754147 16 1 0 -3.291366 -3.939337 -0.837590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075217 0.000000 3 H 1.072282 1.806618 0.000000 4 C 1.385914 2.133248 2.125353 0.000000 5 C 2.407097 3.376643 2.689166 1.385352 0.000000 6 H 2.122711 2.446631 3.058024 1.075258 2.120250 7 H 3.378574 4.259273 3.744899 2.135858 1.074918 8 H 2.690624 3.747555 2.529301 2.129993 1.070482 9 C 3.153625 4.049195 3.401829 2.693148 2.035349 10 H 4.010092 4.983332 4.083030 3.455500 2.423065 11 H 3.465451 4.191960 3.991213 2.810622 2.419235 12 C 2.651127 3.463038 2.679389 2.857757 2.651449 13 C 2.045509 2.484468 2.360658 2.693552 3.154200 14 H 3.131173 3.983015 2.768033 3.513296 3.140616 15 H 2.452905 2.623376 2.492526 3.473113 4.031222 16 H 2.420697 2.594124 3.087784 2.789462 3.440928 6 7 8 9 10 6 H 0.000000 7 H 2.447691 0.000000 8 H 3.061512 1.805648 0.000000 9 C 3.252598 2.472380 2.309511 0.000000 10 H 4.057537 2.597492 2.406964 1.073087 0.000000 11 H 3.004356 2.582488 3.050822 1.073307 1.811444 12 C 3.595545 3.460169 2.650145 1.382963 2.125382 13 C 3.247586 4.044467 3.389249 2.402931 3.368384 14 H 4.404884 3.992211 2.750318 2.118799 2.435995 15 H 4.063125 4.996955 4.100155 3.372126 4.247050 16 H 2.976089 4.159595 3.957856 2.681617 3.737317 11 12 13 14 15 11 H 0.000000 12 C 2.126262 0.000000 13 C 2.688717 1.384220 0.000000 14 H 3.059926 1.075831 2.117092 0.000000 15 H 3.742360 2.130961 1.074907 2.441431 0.000000 16 H 2.521220 2.125882 1.073346 3.059309 1.810576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.986548 1.197312 -0.261190 2 1 0 1.320131 2.122101 0.174217 3 1 0 0.763069 1.253038 -1.308444 4 6 0 1.417093 -0.006627 0.273524 5 6 0 0.970674 -1.209699 -0.248520 6 1 0 1.861748 -0.006251 1.252534 7 1 0 1.285923 -2.136986 0.194429 8 1 0 0.712427 -1.275649 -1.285289 9 6 0 -0.999270 -1.195799 0.263115 10 1 0 -1.277984 -2.111937 -0.221164 11 1 0 -0.865396 -1.264612 1.325815 12 6 0 -1.383355 0.009523 -0.295693 13 6 0 -0.987516 1.207076 0.274606 14 1 0 -1.714273 0.018265 -1.319329 15 1 0 -1.278738 2.134944 -0.183298 16 1 0 -0.831953 1.256367 1.335475 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6056172 4.0383699 2.4829513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.1717895399 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000010 -0.001317 0.004743 Ang= 0.56 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724636. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617539510 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003999917 -0.000606991 -0.000866459 2 1 0.000429238 -0.000066523 0.000193353 3 1 0.003987005 -0.001049889 0.000889701 4 6 0.004543725 0.000397132 0.000739461 5 6 -0.006099902 0.000629801 -0.001080319 6 1 -0.000431900 -0.000107330 -0.000222254 7 1 0.001044430 -0.000058163 0.000130874 8 1 0.007969467 0.000487863 0.002519673 9 6 0.004266647 0.000525638 0.000345170 10 1 -0.002886465 0.001738338 -0.001014166 11 1 -0.001210378 0.000633865 -0.000043037 12 6 -0.009098649 -0.001314890 -0.002445063 13 6 0.005058609 -0.000540526 0.001849815 14 1 -0.000943160 0.000221083 -0.000182191 15 1 -0.001097446 -0.000284939 -0.000691605 16 1 -0.001531304 -0.000604472 -0.000122952 ------------------------------------------------------------------- Cartesian Forces: Max 0.009098649 RMS 0.002601372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003268442 RMS 0.000718129 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.05923 0.00753 0.01100 0.01492 0.01714 Eigenvalues --- 0.01778 0.01963 0.01995 0.02184 0.02244 Eigenvalues --- 0.02533 0.02756 0.02768 0.03107 0.03597 Eigenvalues --- 0.04707 0.05048 0.05793 0.06939 0.07798 Eigenvalues --- 0.09649 0.10109 0.11178 0.12323 0.12655 Eigenvalues --- 0.14801 0.16071 0.18740 0.29222 0.34042 Eigenvalues --- 0.39175 0.40190 0.40273 0.40692 0.40813 Eigenvalues --- 0.40889 0.40966 0.41008 0.42323 0.52314 Eigenvalues --- 0.55694 0.63270 Eigenvectors required to have negative eigenvalues: R9 D37 D5 D17 D48 1 0.42856 0.21138 -0.20640 0.20216 0.19777 D2 A25 D18 R10 A27 1 0.18965 -0.17188 0.16200 0.15967 -0.15888 RFO step: Lambda0=1.504999624D-07 Lambda=-2.82716314D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.02288391 RMS(Int)= 0.00073767 Iteration 2 RMS(Cart)= 0.00061221 RMS(Int)= 0.00037204 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00037204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03187 0.00008 0.00000 0.00136 0.00136 2.03322 R2 2.02632 0.00033 0.00000 0.00259 0.00255 2.02887 R3 2.61900 0.00108 0.00000 0.00599 0.00596 2.62496 R4 5.06331 0.00250 0.00000 0.12302 0.12295 5.18626 R5 2.61794 0.00087 0.00000 0.00542 0.00546 2.62340 R6 2.03194 0.00009 0.00000 0.00071 0.00071 2.03266 R7 2.03130 0.00015 0.00000 0.00152 0.00152 2.03282 R8 2.02292 -0.00001 0.00000 0.00410 0.00453 2.02745 R9 3.84625 -0.00043 0.00000 -0.03525 -0.03492 3.81133 R10 4.36434 0.00109 0.00000 0.08973 0.08928 4.45363 R11 4.54850 0.00219 0.00000 0.15696 0.15735 4.70585 R12 5.00805 0.00327 0.00000 0.14593 0.14608 5.15413 R13 2.02784 0.00084 0.00000 0.00307 0.00259 2.03043 R14 2.02826 0.00007 0.00000 0.00146 0.00146 2.02972 R15 2.61342 0.00214 0.00000 0.00687 0.00636 2.61978 R16 2.61580 0.00134 0.00000 0.00802 0.00802 2.62382 R17 2.03303 -0.00001 0.00000 0.00026 0.00026 2.03329 R18 2.03128 0.00016 0.00000 0.00159 0.00159 2.03287 R19 2.02833 0.00015 0.00000 0.00146 0.00146 2.02979 A1 1.99924 -0.00020 0.00000 -0.00987 -0.01010 1.98914 A2 2.08811 -0.00006 0.00000 -0.00818 -0.00829 2.07982 A3 2.07911 -0.00024 0.00000 -0.00469 -0.00557 2.07355 A4 1.34250 -0.00062 0.00000 -0.04383 -0.04389 1.29861 A5 2.10470 -0.00004 0.00000 -0.00265 -0.00326 2.10144 A6 2.07082 -0.00013 0.00000 -0.00466 -0.00466 2.06616 A7 2.06765 -0.00002 0.00000 -0.00303 -0.00313 2.06452 A8 2.09366 -0.00017 0.00000 -0.01097 -0.01133 2.08233 A9 2.09002 -0.00007 0.00000 -0.01011 -0.01144 2.07858 A10 1.78363 0.00016 0.00000 0.00071 0.00073 1.78436 A11 2.00061 -0.00026 0.00000 -0.00994 -0.01086 1.98975 A12 1.75805 0.00009 0.00000 0.00144 0.00138 1.75943 A13 1.36200 -0.00059 0.00000 -0.05795 -0.05815 1.30385 A14 1.36867 -0.00057 0.00000 -0.05759 -0.05766 1.31102 A15 0.86248 0.00008 0.00000 -0.02808 -0.02766 0.83483 A16 1.70329 0.00043 0.00000 0.03468 0.03453 1.73782 A17 1.69888 0.00008 0.00000 -0.00638 -0.00604 1.69284 A18 1.74486 0.00043 0.00000 0.02356 0.02340 1.76826 A19 2.17628 -0.00008 0.00000 -0.01675 -0.01716 2.15912 A20 2.00920 -0.00041 0.00000 -0.01596 -0.01616 1.99304 A21 2.08242 0.00008 0.00000 -0.00414 -0.00526 2.07716 A22 2.08357 -0.00013 0.00000 -0.00545 -0.00565 2.07792 A23 0.98892 -0.00015 0.00000 -0.02152 -0.02140 0.96752 A24 1.91212 -0.00075 0.00000 -0.03214 -0.03207 1.88005 A25 1.07598 -0.00041 0.00000 -0.02717 -0.02722 1.04876 A26 1.45353 0.00056 0.00000 0.03729 0.03739 1.49091 A27 1.92543 -0.00037 0.00000 -0.04150 -0.04142 1.88401 A28 1.46248 0.00048 0.00000 0.03067 0.03105 1.49353 A29 2.10380 0.00027 0.00000 -0.00184 -0.00231 2.10149 A30 2.06800 -0.00022 0.00000 -0.00360 -0.00371 2.06429 A31 2.06342 -0.00022 0.00000 -0.00119 -0.00089 2.06254 A32 2.08727 0.00008 0.00000 -0.00683 -0.00735 2.07992 A33 2.08104 -0.00003 0.00000 -0.00577 -0.00629 2.07475 A34 2.00498 -0.00053 0.00000 -0.01425 -0.01486 1.99012 D1 -2.29749 -0.00027 0.00000 -0.01515 -0.01532 -2.31282 D2 1.34562 0.00075 0.00000 0.03235 0.03206 1.37768 D3 3.11039 -0.00010 0.00000 -0.00649 -0.00660 3.10379 D4 0.27342 0.00061 0.00000 0.03240 0.03226 0.30568 D5 -0.55844 -0.00122 0.00000 -0.05684 -0.05692 -0.61536 D6 2.88778 -0.00051 0.00000 -0.01795 -0.01806 2.86972 D7 -1.63264 -0.00015 0.00000 -0.01290 -0.01280 -1.64545 D8 -1.09300 -0.00047 0.00000 -0.02008 -0.02051 -1.11351 D9 0.91239 0.00010 0.00000 -0.01220 -0.01152 0.90087 D10 3.13256 -0.00038 0.00000 -0.02716 -0.02673 3.10584 D11 -3.10674 0.00003 0.00000 0.00169 0.00171 -3.10502 D12 0.52261 0.00124 0.00000 0.07596 0.07583 0.59844 D13 -1.18436 0.00018 0.00000 -0.00088 -0.00105 -1.18541 D14 -0.26923 -0.00070 0.00000 -0.03740 -0.03737 -0.30660 D15 -2.92307 0.00051 0.00000 0.03686 0.03675 -2.88632 D16 1.65315 -0.00055 0.00000 -0.03998 -0.04014 1.61301 D17 -2.20674 -0.00068 0.00000 -0.02972 -0.03040 -2.23713 D18 -1.32446 -0.00048 0.00000 -0.04717 -0.04609 -1.37055 D19 1.39788 0.00046 0.00000 0.04105 0.04009 1.43797 D20 2.28016 0.00065 0.00000 0.02360 0.02440 2.30456 D21 3.08396 0.00020 0.00000 0.01104 0.01143 3.09539 D22 -1.16284 -0.00012 0.00000 0.00054 0.00075 -1.16209 D23 0.96052 -0.00012 0.00000 -0.00087 -0.00082 0.95970 D24 -1.03293 0.00011 0.00000 -0.00009 -0.00010 -1.03303 D25 1.00346 -0.00020 0.00000 -0.01059 -0.01078 0.99267 D26 3.12682 -0.00021 0.00000 -0.01200 -0.01236 3.11447 D27 1.61222 0.00022 0.00000 0.02307 0.02312 1.63534 D28 1.05690 0.00068 0.00000 0.04234 0.04221 1.09910 D29 3.11362 0.00059 0.00000 0.04914 0.04865 -3.12091 D30 3.07977 -0.00009 0.00000 -0.00187 -0.00151 3.07826 D31 2.52444 0.00037 0.00000 0.01740 0.01758 2.54202 D32 -1.70202 0.00027 0.00000 0.02419 0.02402 -1.67800 D33 -0.07928 0.00007 0.00000 0.00272 0.00256 -0.07671 D34 -1.26509 0.00088 0.00000 0.05060 0.05044 -1.21465 D35 1.54305 0.00023 0.00000 0.02806 0.02784 1.57089 D36 -1.90540 -0.00074 0.00000 -0.05205 -0.05187 -1.95727 D37 -3.09122 0.00007 0.00000 -0.00417 -0.00399 -3.09521 D38 -0.28308 -0.00058 0.00000 -0.02671 -0.02659 -0.30967 D39 1.74196 0.00038 0.00000 0.00808 0.00809 1.75005 D40 0.55614 0.00120 0.00000 0.05596 0.05597 0.61211 D41 -2.91890 0.00054 0.00000 0.03342 0.03337 -2.88553 D42 1.42643 0.00108 0.00000 0.04584 0.04580 1.47223 D43 -2.22626 -0.00010 0.00000 -0.01618 -0.01608 -2.24233 D44 1.95059 0.00073 0.00000 0.02817 0.02843 1.97902 D45 -1.70209 -0.00045 0.00000 -0.03385 -0.03346 -1.73555 D46 3.12081 -0.00020 0.00000 -0.00789 -0.00822 3.11260 D47 -0.53187 -0.00138 0.00000 -0.06991 -0.07010 -0.60197 D48 0.31182 0.00045 0.00000 0.01505 0.01488 0.32670 D49 2.94232 -0.00073 0.00000 -0.04697 -0.04700 2.89532 Item Value Threshold Converged? Maximum Force 0.003268 0.000450 NO RMS Force 0.000718 0.000300 NO Maximum Displacement 0.116664 0.001800 NO RMS Displacement 0.022874 0.001200 NO Predicted change in Energy=-1.581176D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.280294 -3.880019 0.498549 2 1 0 -1.027264 -4.820168 0.040584 3 1 0 -1.312110 -3.911955 1.571233 4 6 0 -0.898467 -2.698885 -0.124857 5 6 0 -1.250193 -1.471393 0.419905 6 1 0 -0.622366 -2.735189 -1.163819 7 1 0 -0.974535 -0.568212 -0.095316 8 1 0 -1.297059 -1.368314 1.486792 9 6 0 -3.251781 -1.451856 0.172870 10 1 0 -3.481267 -0.515827 0.647894 11 1 0 -3.250677 -1.412136 -0.900474 12 6 0 -3.615068 -2.632289 0.802559 13 6 0 -3.284206 -3.858600 0.241733 14 1 0 -3.845253 -2.599635 1.853110 15 1 0 -3.552314 -4.761938 0.760701 16 1 0 -3.276789 -3.954614 -0.828059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075934 0.000000 3 H 1.073631 1.802463 0.000000 4 C 1.389067 2.131619 2.125879 0.000000 5 C 2.410098 3.377554 2.699210 1.388241 0.000000 6 H 2.122963 2.441653 3.056311 1.075636 2.121209 7 H 3.378496 4.254454 3.751261 2.132235 1.075722 8 H 2.699180 3.752279 2.545087 2.127605 1.072878 9 C 3.144647 4.038750 3.430718 2.679890 2.016870 10 H 4.022981 4.991824 4.134185 3.468969 2.437781 11 H 3.454001 4.176582 4.014533 2.791093 2.397676 12 C 2.664661 3.473348 2.744452 2.871316 2.662092 13 C 2.020415 2.461476 2.378987 2.677887 3.141291 14 H 3.170684 4.019587 2.866784 3.550458 3.171962 15 H 2.451240 2.626373 2.529417 3.476106 4.030334 16 H 2.398217 2.562047 3.101352 2.779886 3.439607 6 7 8 9 10 6 H 0.000000 7 H 2.441620 0.000000 8 H 3.057661 1.802013 0.000000 9 C 3.216754 2.457357 2.356758 0.000000 10 H 4.047368 2.615112 2.490230 1.074460 0.000000 11 H 2.954292 2.557599 3.085058 1.074079 1.803881 12 C 3.582387 3.469728 2.727448 1.386329 2.126320 13 C 3.212946 4.034208 3.420592 2.407947 3.373119 14 H 4.416700 4.020456 2.853705 2.119625 2.434602 15 H 4.049208 4.996504 4.138849 3.375279 4.248204 16 H 2.940356 4.159929 3.995850 2.695604 3.747734 11 12 13 14 15 11 H 0.000000 12 C 2.126470 0.000000 13 C 2.700175 1.388464 0.000000 14 H 3.057107 1.075969 2.120449 0.000000 15 H 3.751222 2.130985 1.075746 2.440231 0.000000 16 H 2.543644 2.126474 1.074117 3.057416 1.803287 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.999004 1.184812 -0.258494 2 1 0 1.346648 2.099919 0.188000 3 1 0 0.826412 1.253507 -1.315932 4 6 0 1.414295 -0.028873 0.274430 5 6 0 0.946296 -1.224704 -0.252998 6 1 0 1.826988 -0.036704 1.267715 7 1 0 1.252810 -2.153495 0.194856 8 1 0 0.754357 -1.290542 -1.306512 9 6 0 -1.004074 -1.183459 0.258980 10 1 0 -1.330503 -2.094695 -0.207448 11 1 0 -0.862111 -1.258894 1.320960 12 6 0 -1.401862 0.029095 -0.282670 13 6 0 -0.952442 1.223930 0.263430 14 1 0 -1.770477 0.039375 -1.293474 15 1 0 -1.251969 2.152743 -0.189141 16 1 0 -0.799460 1.283975 1.324900 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5992759 4.0505644 2.4816924 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0818821361 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000012 -0.000507 0.007492 Ang= 0.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619115311 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000836356 -0.000140385 -0.000211004 2 1 0.000072780 0.000050717 0.000032750 3 1 0.001043396 -0.000428089 0.000310716 4 6 0.000976176 0.000228446 0.000010855 5 6 -0.000900939 0.000256710 0.000030334 6 1 -0.000150704 -0.000074800 -0.000070960 7 1 0.000230153 -0.000045413 -0.000063314 8 1 0.002733373 0.000186055 0.000856045 9 6 0.000787428 0.000708642 -0.000503785 10 1 -0.001051214 0.001056792 -0.000229780 11 1 -0.000237668 0.000127695 0.000035971 12 6 -0.002648951 -0.001440105 -0.000395925 13 6 0.001008982 -0.000297947 0.000477886 14 1 -0.000483946 0.000042054 -0.000177611 15 1 -0.000178493 -0.000053411 -0.000076387 16 1 -0.000364017 -0.000176961 -0.000025792 ------------------------------------------------------------------- Cartesian Forces: Max 0.002733373 RMS 0.000751888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489962 RMS 0.000284979 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05887 0.00751 0.01072 0.01488 0.01735 Eigenvalues --- 0.01786 0.01946 0.01989 0.02174 0.02232 Eigenvalues --- 0.02520 0.02735 0.02746 0.03077 0.03585 Eigenvalues --- 0.04654 0.04998 0.05692 0.06856 0.07703 Eigenvalues --- 0.09565 0.09911 0.10939 0.12281 0.12514 Eigenvalues --- 0.14674 0.16060 0.18572 0.28758 0.33874 Eigenvalues --- 0.38954 0.40185 0.40266 0.40689 0.40808 Eigenvalues --- 0.40887 0.40962 0.41005 0.42195 0.52255 Eigenvalues --- 0.55613 0.63218 Eigenvectors required to have negative eigenvalues: R9 D37 D5 D17 D48 1 0.42885 0.21015 -0.20597 0.20135 0.19701 D2 A25 R10 A27 A4 1 0.18836 -0.17315 0.16355 -0.15807 -0.15805 RFO step: Lambda0=1.237551728D-13 Lambda=-3.70999762D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01221576 RMS(Int)= 0.00015050 Iteration 2 RMS(Cart)= 0.00013614 RMS(Int)= 0.00007130 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00004 0.00000 0.00040 0.00040 2.03362 R2 2.02887 0.00022 0.00000 0.00118 0.00117 2.03004 R3 2.62496 0.00040 0.00000 0.00166 0.00166 2.62661 R4 5.18626 0.00073 0.00000 0.05831 0.05829 5.24456 R5 2.62340 0.00024 0.00000 0.00263 0.00264 2.62604 R6 2.03266 0.00003 0.00000 0.00041 0.00041 2.03307 R7 2.03282 0.00005 0.00000 0.00069 0.00069 2.03351 R8 2.02745 -0.00002 0.00000 0.00216 0.00225 2.02970 R9 3.81133 0.00013 0.00000 -0.00237 -0.00227 3.80906 R10 4.45363 0.00046 0.00000 0.05351 0.05343 4.50706 R11 4.70585 0.00094 0.00000 0.08984 0.08991 4.79577 R12 5.15413 0.00137 0.00000 0.07674 0.07675 5.23088 R13 2.03043 0.00065 0.00000 0.00225 0.00216 2.03259 R14 2.02972 -0.00003 0.00000 0.00056 0.00056 2.03027 R15 2.61978 0.00149 0.00000 0.00453 0.00440 2.62418 R16 2.62382 0.00043 0.00000 0.00284 0.00284 2.62665 R17 2.03329 -0.00007 0.00000 -0.00002 -0.00002 2.03326 R18 2.03287 0.00005 0.00000 0.00068 0.00068 2.03355 R19 2.02979 0.00004 0.00000 0.00057 0.00057 2.03036 A1 1.98914 -0.00001 0.00000 -0.00308 -0.00307 1.98606 A2 2.07982 -0.00007 0.00000 -0.00300 -0.00297 2.07685 A3 2.07355 -0.00006 0.00000 -0.00006 -0.00018 2.07337 A4 1.29861 -0.00018 0.00000 -0.01708 -0.01709 1.28152 A5 2.10144 0.00006 0.00000 0.00078 0.00071 2.10216 A6 2.06616 -0.00010 0.00000 -0.00290 -0.00289 2.06327 A7 2.06452 0.00000 0.00000 -0.00176 -0.00177 2.06275 A8 2.08233 -0.00006 0.00000 -0.00579 -0.00585 2.07648 A9 2.07858 0.00000 0.00000 -0.00367 -0.00385 2.07472 A10 1.78436 0.00001 0.00000 -0.00395 -0.00398 1.78038 A11 1.98975 -0.00003 0.00000 -0.00342 -0.00354 1.98622 A12 1.75943 -0.00002 0.00000 -0.00222 -0.00227 1.75715 A13 1.30385 -0.00008 0.00000 -0.02720 -0.02725 1.27660 A14 1.31102 -0.00006 0.00000 -0.02631 -0.02631 1.28470 A15 0.83483 0.00023 0.00000 -0.01356 -0.01343 0.82140 A16 1.73782 0.00011 0.00000 0.01704 0.01700 1.75483 A17 1.69284 0.00001 0.00000 -0.00707 -0.00701 1.68583 A18 1.76826 0.00002 0.00000 0.00882 0.00879 1.77705 A19 2.15912 -0.00006 0.00000 -0.01386 -0.01393 2.14519 A20 1.99304 -0.00013 0.00000 -0.00720 -0.00718 1.98586 A21 2.07716 0.00012 0.00000 -0.00053 -0.00078 2.07638 A22 2.07792 -0.00008 0.00000 -0.00269 -0.00268 2.07523 A23 0.96752 -0.00002 0.00000 -0.00934 -0.00929 0.95823 A24 1.88005 -0.00025 0.00000 -0.01283 -0.01279 1.86726 A25 1.04876 -0.00010 0.00000 -0.01182 -0.01180 1.03695 A26 1.49091 0.00022 0.00000 0.02227 0.02229 1.51321 A27 1.88401 -0.00003 0.00000 -0.01694 -0.01691 1.86710 A28 1.49353 0.00022 0.00000 0.01821 0.01831 1.51184 A29 2.10149 0.00019 0.00000 0.00082 0.00077 2.10226 A30 2.06429 -0.00009 0.00000 -0.00152 -0.00157 2.06272 A31 2.06254 -0.00013 0.00000 0.00026 0.00034 2.06288 A32 2.07992 -0.00006 0.00000 -0.00260 -0.00264 2.07728 A33 2.07475 0.00005 0.00000 -0.00064 -0.00068 2.07407 A34 1.99012 -0.00010 0.00000 -0.00529 -0.00534 1.98478 D1 -2.31282 0.00000 0.00000 -0.00241 -0.00243 -2.31525 D2 1.37768 0.00027 0.00000 0.00945 0.00944 1.38712 D3 3.10379 0.00000 0.00000 -0.00235 -0.00235 3.10144 D4 0.30568 0.00013 0.00000 0.01059 0.01058 0.31626 D5 -0.61536 -0.00027 0.00000 -0.01479 -0.01480 -0.63016 D6 2.86972 -0.00014 0.00000 -0.00185 -0.00188 2.86784 D7 -1.64545 0.00007 0.00000 -0.00263 -0.00262 -1.64806 D8 -1.11351 -0.00010 0.00000 -0.00550 -0.00560 -1.11911 D9 0.90087 0.00023 0.00000 0.00073 0.00086 0.90173 D10 3.10584 -0.00006 0.00000 -0.00998 -0.00988 3.09595 D11 -3.10502 0.00001 0.00000 0.00118 0.00118 -3.10385 D12 0.59844 0.00020 0.00000 0.02721 0.02719 0.62563 D13 -1.18541 -0.00005 0.00000 -0.00673 -0.00677 -1.19218 D14 -0.30660 -0.00014 0.00000 -0.01196 -0.01196 -0.31856 D15 -2.88632 0.00005 0.00000 0.01406 0.01405 -2.87227 D16 1.61301 -0.00020 0.00000 -0.01988 -0.01991 1.59310 D17 -2.23713 -0.00019 0.00000 -0.00940 -0.00960 -2.24673 D18 -1.37055 0.00007 0.00000 -0.01688 -0.01667 -1.38722 D19 1.43797 0.00000 0.00000 0.01604 0.01584 1.45381 D20 2.30456 0.00026 0.00000 0.00856 0.00877 2.31332 D21 3.09539 0.00011 0.00000 0.00926 0.00932 3.10471 D22 -1.16209 0.00001 0.00000 0.00377 0.00379 -1.15830 D23 0.95970 -0.00007 0.00000 0.00109 0.00110 0.96080 D24 -1.03303 0.00003 0.00000 0.00063 0.00064 -1.03239 D25 0.99267 -0.00007 0.00000 -0.00486 -0.00489 0.98778 D26 3.11447 -0.00014 0.00000 -0.00754 -0.00758 3.10688 D27 1.63534 0.00005 0.00000 0.00939 0.00943 1.64477 D28 1.09910 0.00023 0.00000 0.01965 0.01963 1.11873 D29 -3.12091 0.00016 0.00000 0.02440 0.02430 -3.09661 D30 3.07826 -0.00005 0.00000 -0.00235 -0.00229 3.07597 D31 2.54202 0.00013 0.00000 0.00790 0.00791 2.54992 D32 -1.67800 0.00006 0.00000 0.01266 0.01258 -1.66542 D33 -0.07671 0.00004 0.00000 -0.00071 -0.00074 -0.07745 D34 -1.21465 0.00026 0.00000 0.01936 0.01935 -1.19531 D35 1.57089 0.00013 0.00000 0.01804 0.01800 1.58890 D36 -1.95727 -0.00016 0.00000 -0.02678 -0.02676 -1.98403 D37 -3.09521 0.00006 0.00000 -0.00671 -0.00668 -3.10189 D38 -0.30967 -0.00007 0.00000 -0.00803 -0.00802 -0.31769 D39 1.75005 0.00004 0.00000 -0.00459 -0.00458 1.74547 D40 0.61211 0.00026 0.00000 0.01548 0.01550 0.62761 D41 -2.88553 0.00013 0.00000 0.01416 0.01416 -2.87137 D42 1.47223 0.00032 0.00000 0.01501 0.01501 1.48724 D43 -2.24233 0.00008 0.00000 -0.00274 -0.00272 -2.24506 D44 1.97902 0.00017 0.00000 0.00563 0.00571 1.98473 D45 -1.73555 -0.00007 0.00000 -0.01212 -0.01202 -1.74757 D46 3.11260 -0.00015 0.00000 -0.00830 -0.00838 3.10421 D47 -0.60197 -0.00039 0.00000 -0.02605 -0.02612 -0.62809 D48 0.32670 -0.00003 0.00000 -0.00663 -0.00666 0.32004 D49 2.89532 -0.00027 0.00000 -0.02438 -0.02440 2.87093 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000285 0.000300 YES Maximum Displacement 0.062977 0.001800 NO RMS Displacement 0.012220 0.001200 NO Predicted change in Energy=-1.914837D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.279191 -3.881075 0.497604 2 1 0 -1.029150 -4.818366 0.031714 3 1 0 -1.292173 -3.920511 1.571051 4 6 0 -0.900105 -2.697252 -0.124330 5 6 0 -1.248682 -1.469764 0.426003 6 1 0 -0.641516 -2.731171 -1.168094 7 1 0 -0.973322 -0.568523 -0.093520 8 1 0 -1.264360 -1.366328 1.494966 9 6 0 -3.248443 -1.449923 0.174056 10 1 0 -3.496272 -0.512813 0.640237 11 1 0 -3.237086 -1.410116 -0.899522 12 6 0 -3.625414 -2.631906 0.797895 13 6 0 -3.280065 -3.860416 0.246984 14 1 0 -3.878579 -2.596603 1.843048 15 1 0 -3.553872 -4.761504 0.767636 16 1 0 -3.271414 -3.964757 -0.822321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076146 0.000000 3 H 1.074249 1.801356 0.000000 4 C 1.389944 2.130757 2.127063 0.000000 5 C 2.412567 3.378875 2.705400 1.389640 0.000000 6 H 2.122135 2.438479 3.056272 1.075854 2.121543 7 H 3.378754 4.252054 3.756100 2.130211 1.076086 8 H 2.705346 3.756727 2.555467 2.127477 1.074070 9 C 3.145335 4.036326 3.447085 2.675735 2.015668 10 H 4.034969 4.999477 4.163757 3.477991 2.452205 11 H 3.448325 4.166335 4.023493 2.778331 2.390465 12 C 2.674950 3.479688 2.775299 2.877860 2.671654 13 C 2.016615 2.455734 2.389242 2.674890 3.142258 14 H 3.196390 4.041833 2.918255 3.570997 3.192827 15 H 2.454027 2.630407 2.543232 3.478393 4.033134 16 H 2.391267 2.546718 3.106056 2.777925 3.445976 6 7 8 9 10 6 H 0.000000 7 H 2.437591 0.000000 8 H 3.056569 1.801245 0.000000 9 C 3.199848 2.454514 2.385032 0.000000 10 H 4.042375 2.628075 2.537810 1.075601 0.000000 11 H 2.924773 2.546084 3.102762 1.074375 1.800885 12 C 3.574718 3.476458 2.768062 1.388656 2.128870 13 C 3.199934 4.034051 3.441075 2.411803 3.377549 14 H 4.423083 4.037812 2.910134 2.120727 2.436205 15 H 4.043651 4.998191 4.159097 3.378193 4.250990 16 H 2.925347 4.164947 4.018696 2.705121 3.755735 11 12 13 14 15 11 H 0.000000 12 C 2.127156 0.000000 13 C 2.705604 1.389966 0.000000 14 H 3.056298 1.075957 2.121995 0.000000 15 H 3.756536 2.131014 1.076107 2.439004 0.000000 16 H 2.556037 2.127653 1.074419 3.056908 1.800708 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.995607 1.190363 -0.256312 2 1 0 1.336669 2.104188 0.198320 3 1 0 0.842723 1.264758 -1.317021 4 6 0 1.412670 -0.023778 0.276476 5 6 0 0.952962 -1.221826 -0.256863 6 1 0 1.807470 -0.031333 1.277244 7 1 0 1.263420 -2.147234 0.196124 8 1 0 0.793121 -1.290228 -1.316768 9 6 0 -0.995704 -1.189512 0.257506 10 1 0 -1.334607 -2.103213 -0.197702 11 1 0 -0.844425 -1.264233 1.318550 12 6 0 -1.410984 0.022789 -0.277501 13 6 0 -0.954364 1.221936 0.256867 14 1 0 -1.800643 0.028842 -1.280404 15 1 0 -1.263438 2.147181 -0.197448 16 1 0 -0.801409 1.291443 1.318069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916083 4.0427344 2.4750525 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8572190614 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000088 0.000221 -0.002151 Ang= 0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619315322 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 0.000188259 0.000300242 -0.000059502 2 1 -0.000045811 0.000086764 0.000009473 3 1 -0.000005318 -0.000072070 0.000021549 4 6 -0.000257557 0.000014350 0.000115278 5 6 0.000569720 -0.000090513 -0.000066846 6 1 0.000000250 -0.000021828 0.000021482 7 1 -0.000067498 -0.000015277 0.000014930 8 1 0.000323652 0.000016786 0.000129264 9 6 -0.000212807 0.000283953 -0.000526122 10 1 -0.000076104 0.000308019 0.000115240 11 1 0.000022057 -0.000072471 0.000073156 12 6 -0.000146122 -0.000916569 0.000084358 13 6 -0.000320037 0.000024948 -0.000007508 14 1 -0.000058224 -0.000047000 -0.000088632 15 1 0.000015756 0.000106076 0.000097903 16 1 0.000069785 0.000094590 0.000065977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916569 RMS 0.000216094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472698 RMS 0.000094680 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05872 0.00748 0.01004 0.01486 0.01746 Eigenvalues --- 0.01817 0.01938 0.01987 0.02169 0.02228 Eigenvalues --- 0.02514 0.02724 0.02738 0.03061 0.03580 Eigenvalues --- 0.04630 0.04978 0.05646 0.06824 0.07670 Eigenvalues --- 0.09527 0.09824 0.10870 0.12257 0.12466 Eigenvalues --- 0.14628 0.16055 0.18509 0.28539 0.33775 Eigenvalues --- 0.38850 0.40183 0.40262 0.40687 0.40807 Eigenvalues --- 0.40886 0.40960 0.41003 0.42134 0.52226 Eigenvalues --- 0.55574 0.63197 Eigenvectors required to have negative eigenvalues: R9 D37 D5 D17 D48 1 -0.42859 -0.20980 0.20565 -0.20136 -0.19693 D2 A25 R10 A4 A27 1 -0.18801 0.17354 -0.16442 0.15817 0.15741 RFO step: Lambda0=3.066196511D-08 Lambda=-1.01332655D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00162325 RMS(Int)= 0.00000186 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03362 -0.00009 0.00000 -0.00020 -0.00020 2.03342 R2 2.03004 0.00003 0.00000 0.00005 0.00005 2.03009 R3 2.62661 -0.00018 0.00000 -0.00076 -0.00076 2.62586 R4 5.24456 -0.00001 0.00000 0.00445 0.00445 5.24900 R5 2.62604 -0.00023 0.00000 -0.00023 -0.00023 2.62581 R6 2.03307 -0.00002 0.00000 0.00001 0.00001 2.03308 R7 2.03351 -0.00004 0.00000 -0.00010 -0.00010 2.03341 R8 2.02970 -0.00001 0.00000 0.00027 0.00027 2.02997 R9 3.80906 0.00017 0.00000 0.00538 0.00539 3.81444 R10 4.50706 0.00012 0.00000 0.00987 0.00987 4.51693 R11 4.79577 0.00015 0.00000 0.01203 0.01203 4.80779 R12 5.23088 0.00030 0.00000 0.01178 0.01178 5.24266 R13 2.03259 0.00025 0.00000 0.00057 0.00057 2.03316 R14 2.03027 -0.00008 0.00000 -0.00013 -0.00013 2.03015 R15 2.62418 0.00047 0.00000 0.00109 0.00109 2.62527 R16 2.62665 -0.00032 0.00000 -0.00071 -0.00071 2.62594 R17 2.03326 -0.00007 0.00000 -0.00015 -0.00015 2.03311 R18 2.03355 -0.00005 0.00000 -0.00009 -0.00009 2.03346 R19 2.03036 -0.00007 0.00000 -0.00019 -0.00019 2.03017 A1 1.98606 0.00002 0.00000 0.00047 0.00047 1.98654 A2 2.07685 -0.00006 0.00000 0.00014 0.00014 2.07698 A3 2.07337 0.00004 0.00000 0.00061 0.00061 2.07398 A4 1.28152 -0.00002 0.00000 -0.00058 -0.00058 1.28094 A5 2.10216 0.00005 0.00000 0.00044 0.00044 2.10260 A6 2.06327 -0.00003 0.00000 -0.00025 -0.00025 2.06302 A7 2.06275 0.00000 0.00000 0.00005 0.00005 2.06280 A8 2.07648 0.00003 0.00000 0.00020 0.00019 2.07667 A9 2.07472 -0.00003 0.00000 -0.00032 -0.00032 2.07441 A10 1.78038 -0.00002 0.00000 -0.00173 -0.00173 1.77865 A11 1.98622 0.00003 0.00000 0.00035 0.00035 1.98657 A12 1.75715 -0.00003 0.00000 -0.00142 -0.00142 1.75573 A13 1.27660 0.00005 0.00000 -0.00232 -0.00232 1.27428 A14 1.28470 0.00007 0.00000 -0.00231 -0.00231 1.28239 A15 0.82140 0.00010 0.00000 -0.00156 -0.00156 0.81984 A16 1.75483 -0.00004 0.00000 0.00067 0.00067 1.75550 A17 1.68583 0.00001 0.00000 -0.00158 -0.00158 1.68425 A18 1.77705 -0.00002 0.00000 0.00045 0.00045 1.77749 A19 2.14519 0.00000 0.00000 -0.00272 -0.00271 2.14248 A20 1.98586 0.00004 0.00000 0.00012 0.00012 1.98598 A21 2.07638 0.00003 0.00000 0.00075 0.00074 2.07713 A22 2.07523 -0.00004 0.00000 -0.00066 -0.00066 2.07457 A23 0.95823 -0.00008 0.00000 -0.00162 -0.00162 0.95661 A24 1.86726 -0.00011 0.00000 -0.00104 -0.00104 1.86621 A25 1.03695 0.00011 0.00000 0.00079 0.00079 1.03775 A26 1.51321 0.00001 0.00000 0.00212 0.00212 1.51532 A27 1.86710 0.00005 0.00000 -0.00051 -0.00051 1.86659 A28 1.51184 0.00005 0.00000 0.00248 0.00248 1.51433 A29 2.10226 0.00004 0.00000 0.00096 0.00096 2.10322 A30 2.06272 0.00002 0.00000 -0.00015 -0.00015 2.06257 A31 2.06288 -0.00004 0.00000 -0.00006 -0.00006 2.06282 A32 2.07728 -0.00013 0.00000 -0.00052 -0.00052 2.07676 A33 2.07407 -0.00001 0.00000 0.00053 0.00053 2.07460 A34 1.98478 0.00014 0.00000 0.00118 0.00118 1.98596 D1 -2.31525 0.00008 0.00000 0.00232 0.00232 -2.31292 D2 1.38712 0.00012 0.00000 0.00018 0.00018 1.38730 D3 3.10144 0.00003 0.00000 -0.00004 -0.00004 3.10141 D4 0.31626 -0.00002 0.00000 -0.00077 -0.00077 0.31549 D5 -0.63016 0.00001 0.00000 0.00234 0.00234 -0.62782 D6 2.86784 -0.00003 0.00000 0.00160 0.00161 2.86945 D7 -1.64806 0.00010 0.00000 0.00050 0.00050 -1.64756 D8 -1.11911 0.00005 0.00000 -0.00071 -0.00071 -1.11982 D9 0.90173 0.00016 0.00000 0.00098 0.00098 0.90272 D10 3.09595 0.00004 0.00000 -0.00111 -0.00111 3.09484 D11 -3.10385 -0.00001 0.00000 0.00066 0.00066 -3.10319 D12 0.62563 -0.00009 0.00000 0.00012 0.00012 0.62575 D13 -1.19218 -0.00005 0.00000 -0.00213 -0.00213 -1.19432 D14 -0.31856 0.00003 0.00000 0.00133 0.00133 -0.31723 D15 -2.87227 -0.00005 0.00000 0.00080 0.00080 -2.87147 D16 1.59310 -0.00001 0.00000 -0.00146 -0.00146 1.59164 D17 -2.24673 0.00000 0.00000 0.00085 0.00085 -2.24588 D18 -1.38722 0.00009 0.00000 -0.00015 -0.00015 -1.38737 D19 1.45381 -0.00007 0.00000 0.00038 0.00038 1.45419 D20 2.31332 0.00002 0.00000 -0.00063 -0.00062 2.31270 D21 3.10471 -0.00001 0.00000 0.00071 0.00071 3.10542 D22 -1.15830 0.00002 0.00000 0.00057 0.00057 -1.15772 D23 0.96080 -0.00003 0.00000 -0.00050 -0.00050 0.96030 D24 -1.03239 0.00000 0.00000 -0.00023 -0.00023 -1.03263 D25 0.98778 0.00003 0.00000 -0.00037 -0.00037 0.98741 D26 3.10688 -0.00001 0.00000 -0.00145 -0.00145 3.10543 D27 1.64477 0.00001 0.00000 0.00141 0.00141 1.64619 D28 1.11873 0.00001 0.00000 0.00165 0.00165 1.12038 D29 -3.09661 -0.00001 0.00000 0.00232 0.00232 -3.09430 D30 3.07597 -0.00001 0.00000 0.00056 0.00056 3.07652 D31 2.54992 0.00000 0.00000 0.00080 0.00080 2.55072 D32 -1.66542 -0.00003 0.00000 0.00146 0.00146 -1.66396 D33 -0.07745 0.00004 0.00000 0.00077 0.00077 -0.07668 D34 -1.19531 -0.00003 0.00000 0.00033 0.00033 -1.19498 D35 1.58890 0.00000 0.00000 0.00264 0.00264 1.59154 D36 -1.98403 0.00009 0.00000 -0.00065 -0.00065 -1.98468 D37 -3.10189 0.00002 0.00000 -0.00110 -0.00110 -3.10299 D38 -0.31769 0.00004 0.00000 0.00122 0.00122 -0.31646 D39 1.74547 0.00002 0.00000 -0.00108 -0.00108 1.74439 D40 0.62761 -0.00005 0.00000 -0.00152 -0.00152 0.62609 D41 -2.87137 -0.00002 0.00000 0.00080 0.00080 -2.87057 D42 1.48724 0.00007 0.00000 -0.00021 -0.00021 1.48703 D43 -2.24506 0.00010 0.00000 0.00235 0.00234 -2.24271 D44 1.98473 0.00000 0.00000 -0.00131 -0.00131 1.98343 D45 -1.74757 0.00003 0.00000 0.00125 0.00125 -1.74632 D46 3.10421 -0.00004 0.00000 -0.00165 -0.00165 3.10256 D47 -0.62809 0.00000 0.00000 0.00090 0.00090 -0.62718 D48 0.32004 -0.00007 0.00000 -0.00395 -0.00395 0.31609 D49 2.87093 -0.00004 0.00000 -0.00140 -0.00140 2.86953 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000095 0.000300 YES Maximum Displacement 0.009597 0.001800 NO RMS Displacement 0.001623 0.001200 NO Predicted change in Energy=-5.051180D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277751 -3.880474 0.497979 2 1 0 -1.029263 -4.817669 0.031304 3 1 0 -1.290313 -3.920191 1.571447 4 6 0 -0.900038 -2.696902 -0.124372 5 6 0 -1.246573 -1.469310 0.426713 6 1 0 -0.643495 -2.730962 -1.168643 7 1 0 -0.972721 -0.568186 -0.093700 8 1 0 -1.259282 -1.366076 1.495878 9 6 0 -3.249141 -1.449769 0.174222 10 1 0 -3.497880 -0.512327 0.639947 11 1 0 -3.235997 -1.410298 -0.899280 12 6 0 -3.626619 -2.632699 0.797241 13 6 0 -3.281630 -3.861098 0.246809 14 1 0 -3.882461 -2.597603 1.841667 15 1 0 -3.555068 -4.761622 0.768536 16 1 0 -3.271412 -3.965844 -0.822342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076042 0.000000 3 H 1.074276 1.801570 0.000000 4 C 1.389543 2.130396 2.127100 0.000000 5 C 2.412419 3.378621 2.705393 1.389520 0.000000 6 H 2.121623 2.437834 3.056262 1.075861 2.121469 7 H 3.378517 4.251697 3.756264 2.130178 1.076034 8 H 2.705243 3.756511 2.555421 2.127290 1.074212 9 C 3.146351 4.036216 3.448512 2.676338 2.018517 10 H 4.036526 5.000049 4.165883 3.479273 2.455538 11 H 3.448017 4.164833 4.023647 2.777145 2.391557 12 C 2.676505 3.479513 2.777653 2.878843 2.674955 13 C 2.019652 2.456548 2.392384 2.676772 3.145548 14 H 3.199339 4.043123 2.922582 3.573516 3.197349 15 H 2.456785 2.631794 2.545935 3.479875 4.035506 16 H 2.392743 2.545889 3.107582 2.778631 3.448593 6 7 8 9 10 6 H 0.000000 7 H 2.437518 0.000000 8 H 3.056432 1.801528 0.000000 9 C 3.199083 2.455821 2.390255 0.000000 10 H 4.042383 2.630169 2.544175 1.075904 0.000000 11 H 2.921947 2.545688 3.105823 1.074307 1.801154 12 C 3.573987 3.478386 2.774296 1.389233 2.130093 13 C 3.200073 4.036121 3.446041 2.412640 3.378696 14 H 4.423873 4.041134 2.918441 2.121082 2.437295 15 H 4.043946 4.999687 4.162858 3.378634 4.251625 16 H 2.924176 4.166411 4.022636 2.706338 3.757174 11 12 13 14 15 11 H 0.000000 12 C 2.127213 0.000000 13 C 2.705923 1.389588 0.000000 14 H 3.056206 1.075877 2.121553 0.000000 15 H 3.756965 2.130318 1.076062 2.437576 0.000000 16 H 2.556948 2.127556 1.074318 3.056535 1.801281 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.981768 1.202392 -0.256426 2 1 0 1.309350 2.120501 0.199241 3 1 0 0.829035 1.274915 -1.317314 4 6 0 1.412737 -0.005947 0.277440 5 6 0 0.970701 -1.210002 -0.256997 6 1 0 1.805009 -0.008107 1.279235 7 1 0 1.291345 -2.131158 0.197433 8 1 0 0.815345 -1.280470 -1.317577 9 6 0 -0.981249 -1.202277 0.257052 10 1 0 -1.308960 -2.120657 -0.197648 11 1 0 -0.827929 -1.274565 1.317902 12 6 0 -1.412086 0.005438 -0.277525 13 6 0 -0.971651 1.210344 0.256491 14 1 0 -1.803706 0.006553 -1.279596 15 1 0 -1.292070 2.130934 -0.199312 16 1 0 -0.818734 1.282367 1.317429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903082 4.0361816 2.4723937 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7765281958 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000051 0.000255 -0.006386 Ang= 0.73 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321531 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 0.000181142 0.000178539 -0.000097215 2 1 0.000012762 0.000027229 0.000024117 3 1 -0.000099217 -0.000048576 -0.000018286 4 6 -0.000201877 -0.000091164 0.000054804 5 6 0.000167471 -0.000049042 -0.000056079 6 1 -0.000002147 -0.000005220 0.000014118 7 1 -0.000016430 0.000001837 0.000030785 8 1 0.000074586 0.000033268 0.000025644 9 6 -0.000013156 0.000004697 -0.000225574 10 1 -0.000020611 0.000049757 0.000070687 11 1 0.000025876 -0.000019342 0.000023692 12 6 -0.000038479 -0.000329256 0.000018617 13 6 -0.000220693 0.000195414 0.000095983 14 1 0.000009765 -0.000030525 -0.000011019 15 1 0.000031691 0.000040532 0.000012096 16 1 0.000109318 0.000041854 0.000037630 ------------------------------------------------------------------- Cartesian Forces: Max 0.000329256 RMS 0.000098804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000323075 RMS 0.000044749 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05878 0.00712 0.00829 0.01491 0.01749 Eigenvalues --- 0.01804 0.01949 0.01986 0.02166 0.02257 Eigenvalues --- 0.02507 0.02691 0.02737 0.03009 0.03561 Eigenvalues --- 0.04628 0.04988 0.05640 0.06834 0.07686 Eigenvalues --- 0.09506 0.09824 0.10878 0.12238 0.12461 Eigenvalues --- 0.14622 0.16052 0.18499 0.28526 0.33688 Eigenvalues --- 0.38844 0.40182 0.40259 0.40682 0.40807 Eigenvalues --- 0.40886 0.40959 0.40997 0.42008 0.52204 Eigenvalues --- 0.55565 0.63080 Eigenvectors required to have negative eigenvalues: R9 D37 D5 D48 D17 1 0.42039 0.21162 -0.21007 0.20355 0.20032 D2 A25 R4 D18 A4 1 0.18874 -0.17325 -0.15743 0.15739 -0.15736 RFO step: Lambda0=1.013061694D-07 Lambda=-2.95564517D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00135353 RMS(Int)= 0.00000179 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 -0.00003 0.00000 -0.00007 -0.00007 2.03335 R2 2.03009 0.00003 0.00000 -0.00012 -0.00012 2.02996 R3 2.62586 -0.00016 0.00000 -0.00042 -0.00042 2.62543 R4 5.24900 -0.00003 0.00000 0.00089 0.00089 5.24989 R5 2.62581 -0.00006 0.00000 -0.00037 -0.00037 2.62544 R6 2.03308 -0.00001 0.00000 0.00000 0.00000 2.03309 R7 2.03341 -0.00002 0.00000 -0.00007 -0.00007 2.03334 R8 2.02997 0.00001 0.00000 0.00016 0.00016 2.03013 R9 3.81444 0.00001 0.00000 0.00388 0.00388 3.81833 R10 4.51693 0.00003 0.00000 0.00532 0.00532 4.52225 R11 4.80779 0.00003 0.00000 0.00641 0.00641 4.81421 R12 5.24266 0.00006 0.00000 0.00687 0.00687 5.24953 R13 2.03316 0.00007 0.00000 0.00014 0.00014 2.03330 R14 2.03015 -0.00002 0.00000 -0.00014 -0.00014 2.03001 R15 2.62527 0.00008 0.00000 0.00017 0.00017 2.62544 R16 2.62594 -0.00032 0.00000 -0.00047 -0.00047 2.62547 R17 2.03311 -0.00001 0.00000 -0.00008 -0.00008 2.03303 R18 2.03346 -0.00004 0.00000 -0.00011 -0.00011 2.03335 R19 2.03017 -0.00004 0.00000 -0.00018 -0.00018 2.02999 A1 1.98654 -0.00001 0.00000 -0.00036 -0.00036 1.98618 A2 2.07698 -0.00001 0.00000 -0.00014 -0.00014 2.07685 A3 2.07398 0.00003 0.00000 0.00166 0.00166 2.07563 A4 1.28094 0.00002 0.00000 0.00120 0.00120 1.28213 A5 2.10260 0.00004 0.00000 0.00125 0.00125 2.10385 A6 2.06302 -0.00002 0.00000 -0.00058 -0.00058 2.06243 A7 2.06280 0.00000 0.00000 -0.00016 -0.00015 2.06265 A8 2.07667 0.00002 0.00000 0.00031 0.00031 2.07698 A9 2.07441 0.00000 0.00000 0.00045 0.00045 2.07485 A10 1.77865 -0.00002 0.00000 -0.00149 -0.00149 1.77717 A11 1.98657 -0.00001 0.00000 -0.00021 -0.00021 1.98636 A12 1.75573 -0.00001 0.00000 -0.00046 -0.00046 1.75528 A13 1.27428 0.00001 0.00000 -0.00053 -0.00053 1.27375 A14 1.28239 0.00000 0.00000 -0.00092 -0.00092 1.28147 A15 0.81984 0.00001 0.00000 -0.00123 -0.00122 0.81862 A16 1.75550 0.00000 0.00000 0.00073 0.00073 1.75623 A17 1.68425 -0.00001 0.00000 -0.00208 -0.00208 1.68217 A18 1.77749 0.00000 0.00000 0.00053 0.00053 1.77803 A19 2.14248 -0.00001 0.00000 -0.00270 -0.00270 2.13978 A20 1.98598 0.00003 0.00000 0.00054 0.00054 1.98652 A21 2.07713 -0.00003 0.00000 -0.00050 -0.00050 2.07663 A22 2.07457 0.00001 0.00000 0.00040 0.00040 2.07497 A23 0.95661 -0.00002 0.00000 0.00028 0.00028 0.95689 A24 1.86621 -0.00003 0.00000 0.00006 0.00006 1.86628 A25 1.03775 -0.00002 0.00000 -0.00142 -0.00142 1.03633 A26 1.51532 0.00001 0.00000 0.00194 0.00194 1.51726 A27 1.86659 -0.00003 0.00000 -0.00154 -0.00154 1.86505 A28 1.51433 0.00003 0.00000 0.00237 0.00237 1.51669 A29 2.10322 -0.00004 0.00000 -0.00093 -0.00093 2.10230 A30 2.06257 0.00004 0.00000 0.00074 0.00074 2.06331 A31 2.06282 -0.00001 0.00000 0.00045 0.00045 2.06327 A32 2.07676 -0.00001 0.00000 0.00042 0.00041 2.07718 A33 2.07460 0.00001 0.00000 0.00055 0.00055 2.07515 A34 1.98596 0.00003 0.00000 0.00031 0.00031 1.98626 D1 -2.31292 0.00001 0.00000 0.00028 0.00028 -2.31264 D2 1.38730 0.00000 0.00000 -0.00165 -0.00166 1.38564 D3 3.10141 0.00004 0.00000 0.00171 0.00171 3.10312 D4 0.31549 0.00000 0.00000 0.00014 0.00014 0.31563 D5 -0.62782 0.00005 0.00000 0.00372 0.00372 -0.62410 D6 2.86945 0.00002 0.00000 0.00215 0.00215 2.87160 D7 -1.64756 0.00005 0.00000 0.00226 0.00226 -1.64530 D8 -1.11982 0.00006 0.00000 0.00214 0.00214 -1.11768 D9 0.90272 0.00004 0.00000 0.00096 0.00096 0.90367 D10 3.09484 0.00002 0.00000 0.00074 0.00074 3.09558 D11 -3.10319 -0.00002 0.00000 0.00021 0.00021 -3.10298 D12 0.62575 -0.00003 0.00000 -0.00072 -0.00072 0.62503 D13 -1.19432 -0.00003 0.00000 -0.00119 -0.00119 -1.19551 D14 -0.31723 0.00001 0.00000 0.00170 0.00170 -0.31553 D15 -2.87147 0.00000 0.00000 0.00076 0.00076 -2.87071 D16 1.59164 0.00001 0.00000 0.00029 0.00029 1.59193 D17 -2.24588 0.00001 0.00000 0.00162 0.00162 -2.24426 D18 -1.38737 0.00002 0.00000 0.00053 0.00053 -1.38684 D19 1.45419 -0.00001 0.00000 0.00058 0.00058 1.45477 D20 2.31270 0.00000 0.00000 -0.00051 -0.00051 2.31219 D21 3.10542 -0.00003 0.00000 -0.00017 -0.00017 3.10525 D22 -1.15772 0.00000 0.00000 0.00000 -0.00001 -1.15773 D23 0.96030 0.00001 0.00000 -0.00010 -0.00010 0.96020 D24 -1.03263 -0.00001 0.00000 -0.00054 -0.00054 -1.03317 D25 0.98741 0.00001 0.00000 -0.00037 -0.00037 0.98704 D26 3.10543 0.00002 0.00000 -0.00047 -0.00047 3.10497 D27 1.64619 -0.00001 0.00000 -0.00008 -0.00008 1.64610 D28 1.12038 -0.00001 0.00000 -0.00046 -0.00046 1.11993 D29 -3.09430 -0.00002 0.00000 0.00061 0.00061 -3.09369 D30 3.07652 -0.00001 0.00000 0.00023 0.00022 3.07675 D31 2.55072 -0.00001 0.00000 -0.00015 -0.00015 2.55057 D32 -1.66396 -0.00001 0.00000 0.00092 0.00092 -1.66304 D33 -0.07668 -0.00001 0.00000 -0.00051 -0.00051 -0.07719 D34 -1.19498 0.00003 0.00000 0.00115 0.00115 -1.19383 D35 1.59154 0.00000 0.00000 0.00210 0.00210 1.59364 D36 -1.98468 0.00000 0.00000 -0.00154 -0.00154 -1.98623 D37 -3.10299 0.00004 0.00000 0.00012 0.00012 -3.10287 D38 -0.31646 0.00001 0.00000 0.00106 0.00106 -0.31540 D39 1.74439 -0.00002 0.00000 -0.00252 -0.00252 1.74187 D40 0.62609 0.00002 0.00000 -0.00086 -0.00086 0.62523 D41 -2.87057 -0.00001 0.00000 0.00009 0.00009 -2.87049 D42 1.48703 0.00000 0.00000 0.00030 0.00030 1.48733 D43 -2.24271 0.00006 0.00000 0.00273 0.00273 -2.23999 D44 1.98343 0.00000 0.00000 0.00121 0.00121 1.98463 D45 -1.74632 0.00006 0.00000 0.00364 0.00364 -1.74269 D46 3.10256 -0.00003 0.00000 0.00011 0.00011 3.10267 D47 -0.62718 0.00003 0.00000 0.00254 0.00254 -0.62465 D48 0.31609 -0.00001 0.00000 -0.00090 -0.00090 0.31519 D49 2.86953 0.00005 0.00000 0.00153 0.00153 2.87106 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.006586 0.001800 NO RMS Displacement 0.001354 0.001200 NO Predicted change in Energy=-1.427123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277335 -3.880764 0.497788 2 1 0 -1.028438 -4.817627 0.030754 3 1 0 -1.291566 -3.921739 1.571122 4 6 0 -0.900858 -2.697050 -0.124546 5 6 0 -1.245302 -1.469110 0.426584 6 1 0 -0.645159 -2.731401 -1.169017 7 1 0 -0.972176 -0.568291 -0.094662 8 1 0 -1.256525 -1.365078 1.495773 9 6 0 -3.249999 -1.449862 0.174535 10 1 0 -3.499474 -0.512425 0.640047 11 1 0 -3.235007 -1.410780 -0.898884 12 6 0 -3.627846 -2.632617 0.797865 13 6 0 -3.281617 -3.860413 0.247496 14 1 0 -3.885613 -2.597660 1.841777 15 1 0 -3.554800 -4.761461 0.768332 16 1 0 -3.267927 -3.964751 -0.821559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076003 0.000000 3 H 1.074211 1.801274 0.000000 4 C 1.389320 2.130080 2.127864 0.000000 5 C 2.412917 3.378798 2.706935 1.389325 0.000000 6 H 2.121065 2.436943 3.056650 1.075863 2.121200 7 H 3.378845 4.251559 3.757986 2.130163 1.075997 8 H 2.706489 3.757446 2.558011 2.127459 1.074297 9 C 3.147250 4.037059 3.449071 2.676451 2.020572 10 H 4.037803 5.001203 4.167155 3.479942 2.458070 11 H 3.447317 4.164106 4.022786 2.775309 2.391483 12 C 2.678212 3.481329 2.778123 2.879489 2.677334 13 C 2.019952 2.457651 2.390826 2.675788 3.145947 14 H 3.202465 4.046172 2.924982 3.575621 3.201194 15 H 2.456760 2.632429 2.543980 3.478854 4.036105 16 H 2.389600 2.543451 3.103671 2.774150 3.446316 6 7 8 9 10 6 H 0.000000 7 H 2.437257 0.000000 8 H 3.056421 1.801446 0.000000 9 C 3.198853 2.457257 2.393073 0.000000 10 H 4.042732 2.632519 2.547568 1.075978 0.000000 11 H 2.919644 2.544988 3.106583 1.074234 1.801470 12 C 3.574186 3.480033 2.777930 1.389323 2.129930 13 C 3.198763 4.035921 3.447592 2.411862 3.377956 14 H 4.425303 4.044287 2.924223 2.121590 2.437512 15 H 4.042335 4.999738 4.164932 3.378192 4.251332 16 H 2.919040 4.163508 4.021699 2.705030 3.756123 11 12 13 14 15 11 H 0.000000 12 C 2.127479 0.000000 13 C 2.705007 1.389339 0.000000 14 H 3.056665 1.075834 2.121577 0.000000 15 H 3.756187 2.130301 1.076004 2.437982 0.000000 16 H 2.555353 2.127594 1.074222 3.056769 1.801331 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.985529 1.200062 -0.256416 2 1 0 1.316217 2.116880 0.199517 3 1 0 0.830996 1.274398 -1.316851 4 6 0 1.412178 -0.009615 0.277308 5 6 0 0.968733 -1.212796 -0.257421 6 1 0 1.804010 -0.012644 1.279276 7 1 0 1.286439 -2.134575 0.197725 8 1 0 0.814245 -1.283558 -1.318194 9 6 0 -0.985160 -1.199472 0.257201 10 1 0 -1.316234 -2.116898 -0.197163 11 1 0 -0.829816 -1.271933 1.317672 12 6 0 -1.413321 0.009306 -0.277355 13 6 0 -0.968211 1.212331 0.256379 14 1 0 -1.807143 0.011753 -1.278514 15 1 0 -1.285913 2.134326 -0.198346 16 1 0 -0.811288 1.283353 1.316702 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908078 4.0334798 2.4714138 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7557177981 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000042 -0.000100 0.001340 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321002 A.U. after 10 cycles NFock= 10 Conv=0.49D-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 -0.000074904 0.000135553 0.000135559 2 1 -0.000067020 0.000004583 -0.000029105 3 1 0.000129548 0.000085321 0.000022744 4 6 0.000092759 0.000029453 0.000080278 5 6 0.000002216 -0.000082022 0.000054859 6 1 0.000007519 0.000007443 0.000001281 7 1 -0.000009306 -0.000010343 -0.000014594 8 1 -0.000042454 -0.000024671 -0.000042195 9 6 -0.000055891 0.000048577 0.000081270 10 1 0.000057687 0.000050050 -0.000012218 11 1 -0.000052348 -0.000012850 0.000015225 12 6 0.000223927 -0.000075036 -0.000192367 13 6 -0.000031700 -0.000204785 -0.000089004 14 1 0.000024944 0.000004422 -0.000010082 15 1 -0.000015873 0.000003931 0.000002573 16 1 -0.000189104 0.000040375 -0.000004224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223927 RMS 0.000079837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229714 RMS 0.000062682 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05848 -0.00455 0.00795 0.01430 0.01618 Eigenvalues --- 0.01911 0.01980 0.02006 0.02169 0.02498 Eigenvalues --- 0.02605 0.02680 0.02802 0.03018 0.03732 Eigenvalues --- 0.04693 0.05284 0.05710 0.07053 0.07952 Eigenvalues --- 0.09651 0.09828 0.10899 0.12272 0.12463 Eigenvalues --- 0.14623 0.16136 0.18600 0.28526 0.33639 Eigenvalues --- 0.38852 0.40186 0.40256 0.40682 0.40809 Eigenvalues --- 0.40886 0.40958 0.40991 0.42001 0.52237 Eigenvalues --- 0.55590 0.63054 Eigenvectors required to have negative eigenvalues: R9 D5 D37 D48 D2 1 0.40798 -0.22494 0.21185 0.20944 0.19648 D17 A25 A4 D6 R4 1 0.19472 -0.17066 -0.16334 -0.16056 -0.15458 RFO step: Lambda0=4.222566760D-08 Lambda=-4.54796831D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.02332279 RMS(Int)= 0.00041895 Iteration 2 RMS(Cart)= 0.00035857 RMS(Int)= 0.00022977 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00022977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 -0.00001 0.00000 -0.00089 -0.00089 2.03246 R2 2.02996 -0.00010 0.00000 -0.00074 -0.00094 2.02903 R3 2.62543 -0.00007 0.00000 -0.00662 -0.00680 2.61863 R4 5.24989 0.00001 0.00000 0.03074 0.03098 5.28088 R5 2.62544 -0.00015 0.00000 -0.00300 -0.00309 2.62235 R6 2.03309 0.00000 0.00000 0.00001 0.00001 2.03310 R7 2.03334 0.00000 0.00000 -0.00059 -0.00059 2.03275 R8 2.03013 -0.00008 0.00000 0.00301 0.00336 2.03349 R9 3.81833 0.00005 0.00000 0.06878 0.06890 3.88723 R10 4.52225 -0.00001 0.00000 0.14419 0.14417 4.66642 R11 4.81421 -0.00004 0.00000 0.16925 0.16941 4.98362 R12 5.24953 0.00003 0.00000 0.15595 0.15581 5.40533 R13 2.03330 0.00002 0.00000 -0.00063 -0.00098 2.03232 R14 2.03001 -0.00002 0.00000 -0.00025 -0.00025 2.02976 R15 2.62544 0.00001 0.00000 -0.00342 -0.00364 2.62180 R16 2.62547 0.00012 0.00000 -0.00447 -0.00447 2.62100 R17 2.03303 -0.00002 0.00000 -0.00025 -0.00025 2.03278 R18 2.03335 0.00000 0.00000 -0.00105 -0.00105 2.03230 R19 2.02999 0.00000 0.00000 -0.00050 -0.00050 2.02949 A1 1.98618 0.00001 0.00000 0.00426 0.00434 1.99053 A2 2.07685 -0.00002 0.00000 0.00357 0.00363 2.08048 A3 2.07563 0.00000 0.00000 0.00157 0.00126 2.07689 A4 1.28213 -0.00005 0.00000 -0.01464 -0.01459 1.26754 A5 2.10385 -0.00005 0.00000 -0.00202 -0.00230 2.10155 A6 2.06243 0.00004 0.00000 0.00103 0.00112 2.06355 A7 2.06265 0.00000 0.00000 0.00088 0.00104 2.06368 A8 2.07698 0.00000 0.00000 0.00007 -0.00023 2.07676 A9 2.07485 -0.00003 0.00000 -0.00755 -0.00726 2.06759 A10 1.77717 0.00003 0.00000 -0.01568 -0.01582 1.76135 A11 1.98636 0.00002 0.00000 0.00104 0.00100 1.98736 A12 1.75528 -0.00001 0.00000 -0.01860 -0.01874 1.73654 A13 1.27375 0.00001 0.00000 -0.03347 -0.03374 1.24001 A14 1.28147 0.00001 0.00000 -0.04609 -0.04591 1.23556 A15 0.81862 0.00002 0.00000 -0.02682 -0.02605 0.79256 A16 1.75623 -0.00005 0.00000 0.01529 0.01514 1.77136 A17 1.68217 0.00005 0.00000 -0.02148 -0.02147 1.66070 A18 1.77803 0.00000 0.00000 -0.00295 -0.00290 1.77513 A19 2.13978 0.00004 0.00000 -0.04006 -0.03992 2.09986 A20 1.98652 -0.00002 0.00000 -0.00102 -0.00089 1.98563 A21 2.07663 0.00006 0.00000 0.00708 0.00689 2.08352 A22 2.07497 -0.00005 0.00000 -0.00130 -0.00131 2.07366 A23 0.95689 -0.00009 0.00000 -0.02314 -0.02295 0.93395 A24 1.86628 -0.00006 0.00000 -0.00202 -0.00257 1.86371 A25 1.03633 0.00023 0.00000 0.03075 0.03069 1.06702 A26 1.51726 -0.00007 0.00000 0.00608 0.00642 1.52368 A27 1.86505 0.00016 0.00000 0.00893 0.00892 1.87397 A28 1.51669 -0.00006 0.00000 0.01723 0.01754 1.53424 A29 2.10230 0.00009 0.00000 0.02797 0.02809 2.13039 A30 2.06331 -0.00006 0.00000 -0.01392 -0.01434 2.04898 A31 2.06327 0.00000 0.00000 -0.00202 -0.00246 2.06081 A32 2.07718 0.00002 0.00000 0.00246 0.00244 2.07962 A33 2.07515 -0.00014 0.00000 -0.00685 -0.00686 2.06829 A34 1.98626 0.00005 0.00000 0.01087 0.01085 1.99712 D1 -2.31264 0.00007 0.00000 0.02766 0.02767 -2.28497 D2 1.38564 0.00011 0.00000 0.01012 0.01007 1.39571 D3 3.10312 -0.00004 0.00000 -0.00070 -0.00071 3.10241 D4 0.31563 -0.00002 0.00000 -0.00055 -0.00049 0.31514 D5 -0.62410 -0.00007 0.00000 0.01792 0.01797 -0.60613 D6 2.87160 -0.00005 0.00000 0.01807 0.01820 2.88980 D7 -1.64530 -0.00002 0.00000 -0.00211 -0.00168 -1.64698 D8 -1.11768 -0.00009 0.00000 -0.03260 -0.03282 -1.15050 D9 0.90367 0.00006 0.00000 0.00256 0.00237 0.90605 D10 3.09558 0.00000 0.00000 -0.01970 -0.01953 3.07605 D11 -3.10298 -0.00001 0.00000 0.01425 0.01444 -3.08854 D12 0.62503 -0.00001 0.00000 0.02572 0.02582 0.65085 D13 -1.19551 -0.00001 0.00000 -0.01872 -0.01862 -1.21413 D14 -0.31553 -0.00002 0.00000 0.01412 0.01423 -0.30130 D15 -2.87071 -0.00002 0.00000 0.02560 0.02561 -2.84509 D16 1.59193 -0.00002 0.00000 -0.01885 -0.01883 1.57310 D17 -2.24426 -0.00004 0.00000 0.00524 0.00480 -2.23946 D18 -1.38684 -0.00002 0.00000 -0.01192 -0.01117 -1.39800 D19 1.45477 -0.00003 0.00000 0.01627 0.01584 1.47061 D20 2.31219 -0.00001 0.00000 -0.00089 -0.00013 2.31206 D21 3.10525 0.00001 0.00000 -0.00805 -0.00817 3.09708 D22 -1.15773 0.00000 0.00000 -0.01146 -0.01167 -1.16940 D23 0.96020 -0.00004 0.00000 -0.02034 -0.02029 0.93990 D24 -1.03317 0.00001 0.00000 -0.02047 -0.02035 -1.05351 D25 0.98704 0.00000 0.00000 -0.02388 -0.02385 0.96319 D26 3.10497 -0.00004 0.00000 -0.03276 -0.03247 3.07249 D27 1.64610 0.00004 0.00000 0.02945 0.02962 1.67573 D28 1.11993 0.00000 0.00000 0.02134 0.02128 1.14120 D29 -3.09369 0.00000 0.00000 0.02558 0.02545 -3.06824 D30 3.07675 0.00004 0.00000 0.02941 0.02980 3.10655 D31 2.55057 0.00000 0.00000 0.02130 0.02145 2.57203 D32 -1.66304 0.00000 0.00000 0.02554 0.02563 -1.63741 D33 -0.07719 0.00008 0.00000 0.02703 0.02682 -0.05037 D34 -1.19383 -0.00016 0.00000 -0.00910 -0.00920 -1.20303 D35 1.59364 -0.00006 0.00000 0.02811 0.02787 1.62151 D36 -1.98623 0.00012 0.00000 0.00741 0.00735 -1.97888 D37 -3.10287 -0.00013 0.00000 -0.02872 -0.02868 -3.13155 D38 -0.31540 -0.00002 0.00000 0.00849 0.00839 -0.30701 D39 1.74187 0.00013 0.00000 -0.00097 -0.00103 1.74084 D40 0.62523 -0.00011 0.00000 -0.03710 -0.03706 0.58817 D41 -2.87049 -0.00001 0.00000 0.00010 0.00001 -2.87048 D42 1.48733 0.00005 0.00000 -0.00455 -0.00484 1.48249 D43 -2.23999 -0.00004 0.00000 0.01089 0.01061 -2.22938 D44 1.98463 -0.00002 0.00000 -0.01570 -0.01549 1.96915 D45 -1.74269 -0.00011 0.00000 -0.00026 -0.00004 -1.74273 D46 3.10267 0.00005 0.00000 -0.00572 -0.00560 3.09707 D47 -0.62465 -0.00004 0.00000 0.00972 0.00985 -0.61480 D48 0.31519 -0.00004 0.00000 -0.04056 -0.04061 0.27458 D49 2.87106 -0.00013 0.00000 -0.02512 -0.02517 2.84590 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.146880 0.001800 NO RMS Displacement 0.023405 0.001200 NO Predicted change in Energy=-2.804724D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262277 -3.868884 0.515193 2 1 0 -1.032810 -4.811209 0.050289 3 1 0 -1.265973 -3.899880 1.588453 4 6 0 -0.896176 -2.693884 -0.121647 5 6 0 -1.220793 -1.463866 0.432754 6 1 0 -0.667254 -2.734328 -1.172102 7 1 0 -0.969071 -0.566896 -0.105006 8 1 0 -1.178800 -1.356390 1.502625 9 6 0 -3.262226 -1.449300 0.180330 10 1 0 -3.529471 -0.519096 0.649277 11 1 0 -3.226448 -1.398928 -0.891994 12 6 0 -3.628785 -2.644648 0.781702 13 6 0 -3.303156 -3.875660 0.231904 14 1 0 -3.905975 -2.611539 1.820549 15 1 0 -3.574836 -4.773059 0.758640 16 1 0 -3.295592 -3.973463 -0.837564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075531 0.000000 3 H 1.073715 1.803007 0.000000 4 C 1.385720 2.128684 2.124999 0.000000 5 C 2.406788 3.374362 2.696636 1.387689 0.000000 6 H 2.118545 2.437479 3.055756 1.075871 2.120387 7 H 3.372497 4.247631 3.750298 2.128301 1.075688 8 H 2.700855 3.750515 2.546430 2.122975 1.076076 9 C 3.156947 4.036043 3.460228 2.690422 2.057032 10 H 4.047125 5.001433 4.175545 3.501181 2.503891 11 H 3.455260 4.164566 4.031233 2.774980 2.404543 12 C 2.677712 3.459485 2.794519 2.878475 2.704522 13 C 2.060458 2.462257 2.447637 2.704653 3.192699 14 H 3.205310 4.028331 2.946744 3.582988 3.233162 15 H 2.494940 2.639150 2.604203 3.503297 4.074122 16 H 2.444433 2.571047 3.163910 2.811949 3.495222 6 7 8 9 10 6 H 0.000000 7 H 2.434656 0.000000 8 H 3.051976 1.803265 0.000000 9 C 3.195974 2.473582 2.469364 0.000000 10 H 4.051785 2.669621 2.637218 1.075458 0.000000 11 H 2.900212 2.531280 3.151012 1.074103 1.800402 12 C 3.549093 3.489611 2.860379 1.387398 2.131988 13 C 3.197164 4.063173 3.531903 2.427254 3.389976 14 H 4.411390 4.063709 3.018934 2.110813 2.427334 15 H 4.042056 5.022717 4.238882 3.388147 4.255610 16 H 2.924984 4.189753 4.099556 2.721878 3.768029 11 12 13 14 15 11 H 0.000000 12 C 2.124842 0.000000 13 C 2.720888 1.386976 0.000000 14 H 3.047962 1.075702 2.117825 0.000000 15 H 3.772363 2.129219 1.075446 2.430941 0.000000 16 H 2.576038 2.121035 1.073958 3.048437 1.806985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.821972 1.317196 -0.264287 2 1 0 0.991779 2.275227 0.194089 3 1 0 0.686466 1.359218 -1.328587 4 6 0 1.398441 0.188207 0.295434 5 6 0 1.158321 -1.065917 -0.247884 6 1 0 1.744748 0.244578 1.312484 7 1 0 1.577193 -1.931681 0.233887 8 1 0 1.084700 -1.155856 -1.317664 9 6 0 -0.822072 -1.329952 0.241717 10 1 0 -1.031039 -2.280475 -0.215939 11 1 0 -0.652753 -1.387317 1.300838 12 6 0 -1.397173 -0.181207 -0.282226 13 6 0 -1.156723 1.074076 0.256428 14 1 0 -1.790543 -0.236259 -1.281908 15 1 0 -1.594001 1.937733 -0.212047 16 1 0 -1.033152 1.160410 1.319754 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5738606 3.9608114 2.4432975 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 230.8780154130 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997483 0.000722 0.005896 -0.070655 Ang= 8.13 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618438232 A.U. after 12 cycles NFock= 12 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 -0.000216824 -0.003309076 -0.003714481 2 1 0.001131330 -0.000137779 0.000342762 3 1 -0.002333663 0.000020528 0.000307233 4 6 -0.000660738 -0.000516090 -0.000937111 5 6 -0.000629159 0.001031772 -0.000433087 6 1 -0.000110053 -0.000149053 -0.000028797 7 1 0.000398274 0.000200485 0.000219903 8 1 -0.004438839 0.000261869 -0.000968903 9 6 0.003979700 -0.001797386 -0.001948071 10 1 0.000852150 -0.000301904 0.001022625 11 1 0.000086188 0.000210007 -0.000294642 12 6 -0.004289179 0.001030322 0.004420326 13 6 0.002543232 0.005400185 0.001406868 14 1 0.000694870 -0.000787106 0.000781816 15 1 0.000113887 0.000006658 -0.000128139 16 1 0.002878824 -0.001163430 -0.000048301 ------------------------------------------------------------------- Cartesian Forces: Max 0.005400185 RMS 0.001875458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004246326 RMS 0.001237762 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05838 0.00487 0.00807 0.01420 0.01599 Eigenvalues --- 0.01907 0.01979 0.01997 0.02172 0.02509 Eigenvalues --- 0.02602 0.02684 0.02854 0.03036 0.03744 Eigenvalues --- 0.04680 0.05296 0.05793 0.07120 0.08158 Eigenvalues --- 0.09754 0.10023 0.10984 0.12383 0.12464 Eigenvalues --- 0.14611 0.16254 0.18797 0.28241 0.33548 Eigenvalues --- 0.38783 0.40196 0.40256 0.40686 0.40814 Eigenvalues --- 0.40885 0.40960 0.40996 0.42047 0.52357 Eigenvalues --- 0.55619 0.63109 Eigenvectors required to have negative eigenvalues: R9 D5 D37 D48 D2 1 0.41586 -0.22282 0.20745 0.20198 0.19918 D17 A4 A25 R10 D6 1 0.19520 -0.16827 -0.16792 0.16324 -0.15757 RFO step: Lambda0=2.223131341D-05 Lambda=-1.60083311D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02042991 RMS(Int)= 0.00030903 Iteration 2 RMS(Cart)= 0.00025265 RMS(Int)= 0.00016310 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00016310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03246 0.00021 0.00000 0.00076 0.00076 2.03322 R2 2.02903 0.00262 0.00000 0.00138 0.00123 2.03026 R3 2.61863 0.00102 0.00000 0.00583 0.00568 2.62431 R4 5.28088 -0.00139 0.00000 -0.02677 -0.02658 5.25429 R5 2.62235 0.00265 0.00000 0.00313 0.00305 2.62540 R6 2.03310 0.00001 0.00000 0.00003 0.00003 2.03313 R7 2.03275 0.00015 0.00000 0.00057 0.00057 2.03332 R8 2.03349 0.00112 0.00000 -0.00271 -0.00247 2.03102 R9 3.88723 -0.00141 0.00000 -0.06065 -0.06059 3.82664 R10 4.66642 -0.00127 0.00000 -0.12016 -0.12017 4.54625 R11 4.98362 -0.00072 0.00000 -0.13780 -0.13771 4.84591 R12 5.40533 -0.00256 0.00000 -0.12825 -0.12834 5.27700 R13 2.03232 0.00056 0.00000 0.00159 0.00135 2.03367 R14 2.02976 0.00031 0.00000 0.00020 0.00020 2.02996 R15 2.62180 0.00013 0.00000 0.00431 0.00420 2.62601 R16 2.62100 -0.00295 0.00000 0.00363 0.00363 2.62463 R17 2.03278 0.00055 0.00000 0.00023 0.00023 2.03301 R18 2.03230 -0.00010 0.00000 0.00096 0.00096 2.03326 R19 2.02949 0.00017 0.00000 0.00041 0.00041 2.02990 A1 1.99053 0.00014 0.00000 -0.00321 -0.00315 1.98738 A2 2.08048 0.00060 0.00000 -0.00262 -0.00258 2.07789 A3 2.07689 -0.00076 0.00000 -0.00188 -0.00208 2.07481 A4 1.26754 0.00100 0.00000 0.01409 0.01413 1.28168 A5 2.10155 0.00096 0.00000 0.00241 0.00221 2.10376 A6 2.06355 -0.00078 0.00000 -0.00124 -0.00118 2.06237 A7 2.06368 -0.00013 0.00000 -0.00115 -0.00104 2.06265 A8 2.07676 -0.00024 0.00000 -0.00064 -0.00085 2.07590 A9 2.06759 0.00060 0.00000 0.00552 0.00578 2.07337 A10 1.76135 -0.00030 0.00000 0.01366 0.01355 1.77490 A11 1.98736 -0.00024 0.00000 -0.00092 -0.00095 1.98642 A12 1.73654 0.00047 0.00000 0.01645 0.01638 1.75292 A13 1.24001 0.00025 0.00000 0.02651 0.02632 1.26633 A14 1.23556 0.00034 0.00000 0.03752 0.03764 1.27320 A15 0.79256 0.00015 0.00000 0.02084 0.02135 0.81391 A16 1.77136 0.00055 0.00000 -0.01122 -0.01133 1.76003 A17 1.66070 -0.00043 0.00000 0.01744 0.01744 1.67815 A18 1.77513 -0.00025 0.00000 0.00348 0.00353 1.77865 A19 2.09986 -0.00002 0.00000 0.03278 0.03289 2.13275 A20 1.98563 0.00028 0.00000 0.00012 0.00019 1.98582 A21 2.08352 -0.00110 0.00000 -0.00634 -0.00644 2.07708 A22 2.07366 0.00094 0.00000 0.00128 0.00125 2.07492 A23 0.93395 0.00160 0.00000 0.01878 0.01890 0.95285 A24 1.86371 0.00118 0.00000 0.00113 0.00069 1.86440 A25 1.06702 -0.00425 0.00000 -0.02891 -0.02899 1.03803 A26 1.52368 0.00081 0.00000 -0.00326 -0.00301 1.52067 A27 1.87397 -0.00305 0.00000 -0.01135 -0.01141 1.86256 A28 1.53424 0.00073 0.00000 -0.01244 -0.01221 1.52202 A29 2.13039 -0.00214 0.00000 -0.02701 -0.02694 2.10345 A30 2.04898 0.00136 0.00000 0.01444 0.01415 2.06313 A31 2.06081 0.00011 0.00000 0.00309 0.00274 2.06355 A32 2.07962 -0.00071 0.00000 -0.00185 -0.00185 2.07777 A33 2.06829 0.00280 0.00000 0.00769 0.00768 2.07597 A34 1.99712 -0.00116 0.00000 -0.01032 -0.01032 1.98679 D1 -2.28497 -0.00139 0.00000 -0.02419 -0.02416 -2.30913 D2 1.39571 -0.00156 0.00000 -0.00938 -0.00941 1.38631 D3 3.10241 0.00055 0.00000 0.00151 0.00151 3.10391 D4 0.31514 0.00044 0.00000 0.00171 0.00176 0.31690 D5 -0.60613 0.00055 0.00000 -0.01423 -0.01418 -0.62031 D6 2.88980 0.00044 0.00000 -0.01403 -0.01393 2.87586 D7 -1.64698 -0.00014 0.00000 0.00097 0.00128 -1.64570 D8 -1.15050 0.00142 0.00000 0.02902 0.02884 -1.12166 D9 0.90605 -0.00179 0.00000 -0.00382 -0.00397 0.90208 D10 3.07605 -0.00039 0.00000 0.01477 0.01486 3.09091 D11 -3.08854 0.00024 0.00000 -0.01263 -0.01248 -3.10103 D12 0.65085 0.00011 0.00000 -0.01940 -0.01932 0.63154 D13 -1.21413 0.00052 0.00000 0.01568 0.01576 -1.19837 D14 -0.30130 0.00022 0.00000 -0.01285 -0.01276 -0.31407 D15 -2.84509 0.00009 0.00000 -0.01962 -0.01960 -2.86469 D16 1.57310 0.00051 0.00000 0.01546 0.01548 1.58858 D17 -2.23946 0.00040 0.00000 -0.00530 -0.00557 -2.24503 D18 -1.39800 0.00047 0.00000 0.00714 0.00763 -1.39038 D19 1.47061 0.00030 0.00000 -0.01168 -0.01195 1.45866 D20 2.31206 0.00037 0.00000 0.00076 0.00125 2.31332 D21 3.09708 0.00002 0.00000 0.00884 0.00876 3.10584 D22 -1.16940 0.00030 0.00000 0.01144 0.01129 -1.15811 D23 0.93990 0.00110 0.00000 0.01873 0.01875 0.95866 D24 -1.05351 -0.00018 0.00000 0.01800 0.01810 -1.03542 D25 0.96319 0.00011 0.00000 0.02060 0.02063 0.98381 D26 3.07249 0.00091 0.00000 0.02789 0.02809 3.10059 D27 1.67573 -0.00094 0.00000 -0.02493 -0.02482 1.65091 D28 1.14120 -0.00044 0.00000 -0.01764 -0.01764 1.12357 D29 -3.06824 -0.00048 0.00000 -0.02005 -0.02010 -3.08834 D30 3.10655 -0.00094 0.00000 -0.02723 -0.02696 3.07959 D31 2.57203 -0.00044 0.00000 -0.01994 -0.01978 2.55224 D32 -1.63741 -0.00048 0.00000 -0.02234 -0.02225 -1.65966 D33 -0.05037 -0.00165 0.00000 -0.02398 -0.02411 -0.07448 D34 -1.20303 0.00282 0.00000 0.01094 0.01084 -1.19219 D35 1.62151 0.00044 0.00000 -0.02207 -0.02224 1.59926 D36 -1.97888 -0.00168 0.00000 -0.00984 -0.00988 -1.98876 D37 -3.13155 0.00279 0.00000 0.02507 0.02507 -3.10647 D38 -0.30701 0.00042 0.00000 -0.00794 -0.00801 -0.31501 D39 1.74084 -0.00200 0.00000 -0.00067 -0.00071 1.74013 D40 0.58817 0.00248 0.00000 0.03424 0.03425 0.62242 D41 -2.87048 0.00010 0.00000 0.00123 0.00117 -2.86931 D42 1.48249 -0.00110 0.00000 0.00486 0.00460 1.48709 D43 -2.22938 0.00029 0.00000 -0.00682 -0.00708 -2.23646 D44 1.96915 0.00033 0.00000 0.01413 0.01424 1.98339 D45 -1.74273 0.00171 0.00000 0.00245 0.00256 -1.74016 D46 3.09707 -0.00100 0.00000 0.00306 0.00323 3.10030 D47 -0.61480 0.00038 0.00000 -0.00862 -0.00845 -0.62325 D48 0.27458 0.00118 0.00000 0.03437 0.03434 0.30893 D49 2.84590 0.00256 0.00000 0.02269 0.02266 2.86856 Item Value Threshold Converged? Maximum Force 0.004246 0.000450 NO RMS Force 0.001238 0.000300 NO Maximum Displacement 0.121672 0.001800 NO RMS Displacement 0.020435 0.001200 NO Predicted change in Energy=-8.497936D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.276062 -3.879855 0.499007 2 1 0 -1.029604 -4.817511 0.032428 3 1 0 -1.289345 -3.918725 1.572588 4 6 0 -0.901130 -2.697072 -0.124695 5 6 0 -1.242467 -1.468824 0.427628 6 1 0 -0.649903 -2.731800 -1.170260 7 1 0 -0.971731 -0.568958 -0.096482 8 1 0 -1.243186 -1.364467 1.497318 9 6 0 -3.251612 -1.449621 0.175683 10 1 0 -3.504949 -0.512545 0.640281 11 1 0 -3.232641 -1.409777 -0.897620 12 6 0 -3.629848 -2.633741 0.796850 13 6 0 -3.283126 -3.860909 0.246507 14 1 0 -3.892652 -2.599607 1.839523 15 1 0 -3.554939 -4.762445 0.767114 16 1 0 -3.266450 -3.965174 -0.822466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075934 0.000000 3 H 1.074366 1.802047 0.000000 4 C 1.388725 2.130130 2.126951 0.000000 5 C 2.412321 3.378638 2.704652 1.389303 0.000000 6 H 2.120509 2.437380 3.056288 1.075884 2.121200 7 H 3.377761 4.250902 3.756010 2.129471 1.075988 8 H 2.706452 3.756998 2.555784 2.126914 1.074768 9 C 3.148551 4.037390 3.449392 2.677895 2.024970 10 H 4.040628 5.002954 4.168952 3.483851 2.465464 11 H 3.446746 4.163053 4.021585 2.773172 2.391769 12 C 2.679892 3.480584 2.780451 2.880826 2.681966 13 C 2.022974 2.457495 2.395203 2.676978 3.149470 14 H 3.206644 4.047435 2.930620 3.580064 3.208675 15 H 2.458480 2.630611 2.548247 3.479050 4.038652 16 H 2.390652 2.541811 3.106024 2.773032 3.448333 6 7 8 9 10 6 H 0.000000 7 H 2.436074 0.000000 8 H 3.055742 1.801866 0.000000 9 C 3.197567 2.459166 2.405773 0.000000 10 H 4.044062 2.638786 2.564343 1.076170 0.000000 11 H 2.914209 2.541754 3.113794 1.074210 1.801198 12 C 3.572004 3.482378 2.792467 1.389623 2.130631 13 C 3.196245 4.036970 3.458049 2.412533 3.378728 14 H 4.426250 4.050115 2.943186 2.121736 2.438099 15 H 4.039328 5.000409 4.174165 3.378846 4.252086 16 H 2.913501 4.162580 4.029724 2.706387 3.757281 11 12 13 14 15 11 H 0.000000 12 C 2.127696 0.000000 13 C 2.705480 1.388897 0.000000 14 H 3.056675 1.075825 2.121345 0.000000 15 H 3.757073 2.130229 1.075956 2.437617 0.000000 16 H 2.556726 2.127664 1.074176 3.056647 1.801564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972682 1.210719 -0.257085 2 1 0 1.289452 2.132406 0.198748 3 1 0 0.819315 1.280711 -1.318143 4 6 0 1.411795 0.007313 0.279149 5 6 0 0.986227 -1.201564 -0.257202 6 1 0 1.798255 0.009708 1.283226 7 1 0 1.312418 -2.118433 0.201820 8 1 0 0.844096 -1.274952 -1.320000 9 6 0 -0.972668 -1.211257 0.255771 10 1 0 -1.295991 -2.132365 -0.197180 11 1 0 -0.813711 -1.282262 1.315779 12 6 0 -1.414710 -0.006560 -0.277480 13 6 0 -0.984076 1.201250 0.256171 14 1 0 -1.812259 -0.008348 -1.277156 15 1 0 -1.310854 2.119695 -0.199192 16 1 0 -0.826221 1.274433 1.316161 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901111 4.0247213 2.4683163 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6577772964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997887 -0.000617 -0.005457 0.064741 Ang= -7.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619304860 A.U. after 12 cycles NFock= 12 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 -0.000070875 -0.000043876 0.000245670 2 1 0.000031627 0.000000384 0.000016292 3 1 -0.000030464 -0.000034088 -0.000093852 4 6 0.000036163 0.000068478 -0.000134460 5 6 0.000051225 0.000012431 0.000038226 6 1 -0.000005861 0.000002319 -0.000011564 7 1 0.000007343 0.000052172 0.000061695 8 1 -0.000869170 0.000013921 -0.000350271 9 6 0.000310737 -0.000096656 0.000292381 10 1 0.000300358 -0.000111865 0.000067536 11 1 -0.000091389 -0.000044741 -0.000006530 12 6 0.000207446 0.000330842 -0.000099496 13 6 0.000262850 -0.000208250 -0.000032390 14 1 0.000151802 -0.000004762 0.000017924 15 1 -0.000125132 0.000016552 -0.000013596 16 1 -0.000166661 0.000047140 0.000002434 ------------------------------------------------------------------- Cartesian Forces: Max 0.000869170 RMS 0.000185256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334787 RMS 0.000071708 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05847 0.00561 0.00789 0.01430 0.01597 Eigenvalues --- 0.01913 0.01983 0.02003 0.02186 0.02497 Eigenvalues --- 0.02609 0.02684 0.02874 0.03035 0.03737 Eigenvalues --- 0.04695 0.05320 0.05873 0.07174 0.08214 Eigenvalues --- 0.09768 0.10197 0.10956 0.12444 0.12485 Eigenvalues --- 0.14621 0.16296 0.18885 0.28476 0.33651 Eigenvalues --- 0.38871 0.40206 0.40257 0.40692 0.40816 Eigenvalues --- 0.40887 0.40959 0.40997 0.42167 0.52375 Eigenvalues --- 0.55663 0.63158 Eigenvectors required to have negative eigenvalues: R9 D5 D37 D48 D2 1 0.41871 -0.22192 0.20710 0.20199 0.19834 D17 A25 A4 R10 D6 1 0.19485 -0.16664 -0.16606 0.16169 -0.15706 RFO step: Lambda0=4.265751769D-09 Lambda=-5.88710416D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00657767 RMS(Int)= 0.00004513 Iteration 2 RMS(Cart)= 0.00003926 RMS(Int)= 0.00002027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 0.00000 0.00000 0.00020 0.00020 2.03342 R2 2.03026 -0.00014 0.00000 -0.00058 -0.00059 2.02967 R3 2.62431 0.00015 0.00000 0.00223 0.00222 2.62653 R4 5.25429 -0.00003 0.00000 -0.00947 -0.00947 5.24483 R5 2.62540 0.00003 0.00000 0.00009 0.00009 2.62549 R6 2.03313 0.00001 0.00000 -0.00010 -0.00010 2.03303 R7 2.03332 0.00002 0.00000 0.00006 0.00006 2.03338 R8 2.03102 -0.00006 0.00000 -0.00177 -0.00175 2.02927 R9 3.82664 -0.00008 0.00000 -0.01330 -0.01328 3.81335 R10 4.54625 -0.00024 0.00000 -0.04082 -0.04084 4.50541 R11 4.84591 -0.00033 0.00000 -0.05624 -0.05622 4.78969 R12 5.27700 -0.00024 0.00000 -0.04708 -0.04707 5.22992 R13 2.03367 -0.00004 0.00000 -0.00066 -0.00069 2.03298 R14 2.02996 0.00000 0.00000 0.00016 0.00016 2.03012 R15 2.62601 -0.00017 0.00000 -0.00162 -0.00166 2.62434 R16 2.62463 0.00014 0.00000 0.00133 0.00133 2.62596 R17 2.03301 -0.00002 0.00000 0.00009 0.00009 2.03310 R18 2.03326 0.00001 0.00000 0.00010 0.00010 2.03337 R19 2.02990 -0.00001 0.00000 0.00020 0.00020 2.03009 A1 1.98738 -0.00004 0.00000 -0.00193 -0.00192 1.98546 A2 2.07789 -0.00001 0.00000 -0.00177 -0.00176 2.07613 A3 2.07481 0.00004 0.00000 0.00066 0.00063 2.07544 A4 1.28168 0.00000 0.00000 -0.00090 -0.00090 1.28078 A5 2.10376 -0.00006 0.00000 -0.00097 -0.00099 2.10277 A6 2.06237 0.00004 0.00000 0.00065 0.00065 2.06302 A7 2.06265 0.00002 0.00000 0.00032 0.00033 2.06297 A8 2.07590 0.00002 0.00000 0.00208 0.00206 2.07796 A9 2.07337 0.00000 0.00000 0.00251 0.00250 2.07587 A10 1.77490 0.00002 0.00000 0.00420 0.00420 1.77910 A11 1.98642 0.00000 0.00000 -0.00020 -0.00020 1.98622 A12 1.75292 0.00003 0.00000 0.00385 0.00382 1.75673 A13 1.26633 0.00006 0.00000 0.01359 0.01357 1.27990 A14 1.27320 0.00006 0.00000 0.01348 0.01348 1.28669 A15 0.81391 0.00002 0.00000 0.00820 0.00826 0.82217 A16 1.76003 -0.00005 0.00000 -0.00706 -0.00706 1.75297 A17 1.67815 0.00005 0.00000 0.00851 0.00851 1.68666 A18 1.77865 0.00004 0.00000 -0.00199 -0.00198 1.77667 A19 2.13275 0.00007 0.00000 0.01347 0.01347 2.14622 A20 1.98582 0.00000 0.00000 0.00117 0.00120 1.98702 A21 2.07708 0.00003 0.00000 -0.00003 -0.00007 2.07701 A22 2.07492 -0.00005 0.00000 -0.00068 -0.00067 2.07425 A23 0.95285 0.00004 0.00000 0.00629 0.00631 0.95915 A24 1.86440 0.00002 0.00000 0.00399 0.00398 1.86837 A25 1.03803 0.00008 0.00000 0.00121 0.00121 1.03923 A26 1.52067 -0.00007 0.00000 -0.00949 -0.00947 1.51120 A27 1.86256 0.00013 0.00000 0.00797 0.00798 1.87054 A28 1.52202 -0.00008 0.00000 -0.01200 -0.01198 1.51005 A29 2.10345 0.00006 0.00000 0.00151 0.00152 2.10497 A30 2.06313 -0.00004 0.00000 -0.00175 -0.00179 2.06134 A31 2.06355 -0.00001 0.00000 -0.00158 -0.00157 2.06197 A32 2.07777 -0.00004 0.00000 -0.00223 -0.00225 2.07552 A33 2.07597 -0.00012 0.00000 -0.00342 -0.00344 2.07254 A34 1.98679 0.00008 0.00000 0.00017 0.00014 1.98694 D1 -2.30913 -0.00004 0.00000 -0.00528 -0.00529 -2.31442 D2 1.38631 -0.00002 0.00000 0.00064 0.00064 1.38695 D3 3.10391 0.00001 0.00000 -0.00180 -0.00180 3.10212 D4 0.31690 0.00001 0.00000 -0.00185 -0.00184 0.31506 D5 -0.62031 -0.00002 0.00000 -0.00803 -0.00803 -0.62833 D6 2.87586 -0.00002 0.00000 -0.00807 -0.00807 2.86779 D7 -1.64570 0.00000 0.00000 -0.00091 -0.00090 -1.64660 D8 -1.12166 -0.00002 0.00000 0.00287 0.00285 -1.11880 D9 0.90208 0.00005 0.00000 0.00266 0.00266 0.90474 D10 3.09091 0.00004 0.00000 0.00729 0.00732 3.09823 D11 -3.10103 -0.00003 0.00000 -0.00298 -0.00297 -3.10400 D12 0.63154 -0.00006 0.00000 -0.01087 -0.01087 0.62066 D13 -1.19837 0.00003 0.00000 0.00530 0.00530 -1.19308 D14 -0.31407 -0.00002 0.00000 -0.00287 -0.00286 -0.31693 D15 -2.86469 -0.00005 0.00000 -0.01076 -0.01076 -2.87545 D16 1.58858 0.00004 0.00000 0.00541 0.00541 1.59399 D17 -2.24503 0.00001 0.00000 0.00155 0.00149 -2.24354 D18 -1.39038 0.00001 0.00000 0.00639 0.00646 -1.38392 D19 1.45866 -0.00003 0.00000 -0.00664 -0.00669 1.45197 D20 2.31332 -0.00003 0.00000 -0.00180 -0.00173 2.31159 D21 3.10584 0.00001 0.00000 -0.00292 -0.00292 3.10293 D22 -1.15811 0.00001 0.00000 -0.00094 -0.00095 -1.15906 D23 0.95866 -0.00002 0.00000 0.00049 0.00050 0.95916 D24 -1.03542 0.00004 0.00000 0.00221 0.00222 -1.03320 D25 0.98381 0.00005 0.00000 0.00419 0.00419 0.98800 D26 3.10059 0.00002 0.00000 0.00562 0.00563 3.10622 D27 1.65091 -0.00001 0.00000 -0.00726 -0.00724 1.64367 D28 1.12357 -0.00001 0.00000 -0.00599 -0.00599 1.11758 D29 -3.08834 -0.00004 0.00000 -0.01057 -0.01061 -3.09895 D30 3.07959 0.00002 0.00000 -0.00212 -0.00209 3.07750 D31 2.55224 0.00002 0.00000 -0.00085 -0.00084 2.55140 D32 -1.65966 -0.00001 0.00000 -0.00543 -0.00547 -1.66513 D33 -0.07448 0.00001 0.00000 -0.00181 -0.00182 -0.07630 D34 -1.19219 -0.00010 0.00000 -0.00532 -0.00533 -1.19752 D35 1.59926 -0.00007 0.00000 -0.01146 -0.01147 1.58780 D36 -1.98876 0.00004 0.00000 0.00812 0.00812 -1.98064 D37 -3.10647 -0.00007 0.00000 0.00461 0.00461 -3.10186 D38 -0.31501 -0.00004 0.00000 -0.00153 -0.00153 -0.31654 D39 1.74013 0.00008 0.00000 0.00689 0.00689 1.74702 D40 0.62242 -0.00003 0.00000 0.00338 0.00338 0.62580 D41 -2.86931 0.00000 0.00000 -0.00276 -0.00276 -2.87207 D42 1.48709 0.00005 0.00000 0.00002 0.00002 1.48711 D43 -2.23646 -0.00009 0.00000 -0.01007 -0.01007 -2.24653 D44 1.98339 0.00004 0.00000 0.00087 0.00088 1.98427 D45 -1.74016 -0.00009 0.00000 -0.00922 -0.00920 -1.74937 D46 3.10030 0.00009 0.00000 0.00500 0.00498 3.10529 D47 -0.62325 -0.00004 0.00000 -0.00509 -0.00510 -0.62835 D48 0.30893 0.00006 0.00000 0.01117 0.01116 0.32009 D49 2.86856 -0.00007 0.00000 0.00108 0.00108 2.86964 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.042491 0.001800 NO RMS Displacement 0.006579 0.001200 NO Predicted change in Energy=-2.974374D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277569 -3.880272 0.498652 2 1 0 -1.027317 -4.817171 0.032333 3 1 0 -1.291393 -3.921139 1.571839 4 6 0 -0.899327 -2.696583 -0.123947 5 6 0 -1.246664 -1.468869 0.425930 6 1 0 -0.640524 -2.731231 -1.167612 7 1 0 -0.972281 -0.567251 -0.093316 8 1 0 -1.265671 -1.364864 1.494557 9 6 0 -3.248694 -1.450066 0.173728 10 1 0 -3.495277 -0.513193 0.641517 11 1 0 -3.238266 -1.410070 -0.899771 12 6 0 -3.624401 -2.633118 0.796496 13 6 0 -3.282025 -3.862180 0.245888 14 1 0 -3.876117 -2.597841 1.841912 15 1 0 -3.557690 -4.761411 0.768567 16 1 0 -3.276427 -3.965770 -0.823371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076038 0.000000 3 H 1.074053 1.800746 0.000000 4 C 1.389898 2.130187 2.128131 0.000000 5 C 2.412697 3.378484 2.707164 1.389349 0.000000 6 H 2.121923 2.437339 3.056812 1.075833 2.121400 7 H 3.379309 4.252132 3.758076 2.130801 1.076018 8 H 2.705411 3.756772 2.557573 2.127731 1.073845 9 C 3.145919 4.036323 3.448470 2.676180 2.017940 10 H 4.034335 4.998615 4.163736 3.477367 2.452764 11 H 3.449901 4.167187 4.025499 2.779866 2.393203 12 C 2.674271 3.478344 2.775443 2.877025 2.673281 13 C 2.020411 2.457910 2.392538 2.678180 3.146912 14 H 3.193967 4.039265 2.916309 3.568701 3.192743 15 H 2.459311 2.635894 2.547039 3.482383 4.037212 16 H 2.398018 2.552569 3.111171 2.783997 3.451842 6 7 8 9 10 6 H 0.000000 7 H 2.438643 0.000000 8 H 3.056945 1.801001 0.000000 9 C 3.200488 2.456161 2.384162 0.000000 10 H 4.042555 2.628385 2.534593 1.075807 0.000000 11 H 2.926682 2.548608 3.102577 1.074294 1.801669 12 C 3.573635 3.477543 2.767556 1.388743 2.129501 13 C 3.202274 4.038135 3.444045 2.413424 3.379011 14 H 4.420869 4.037408 2.907803 2.119879 2.435517 15 H 4.047255 5.001815 4.161364 3.378508 4.250576 16 H 2.930968 4.170372 4.022518 2.706241 3.756871 11 12 13 14 15 11 H 0.000000 12 C 2.126562 0.000000 13 C 2.706897 1.389599 0.000000 14 H 3.055238 1.075872 2.121035 0.000000 15 H 3.757242 2.129522 1.076011 2.436083 0.000000 16 H 2.557127 2.126268 1.074280 3.055256 1.801782 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.970668 1.211009 -0.256711 2 1 0 1.291386 2.131712 0.198596 3 1 0 0.816588 1.283389 -1.317188 4 6 0 1.412887 0.006454 0.277431 5 6 0 0.981413 -1.201665 -0.256019 6 1 0 1.806854 0.008353 1.278531 7 1 0 1.310554 -2.120377 0.197245 8 1 0 0.821024 -1.274179 -1.315339 9 6 0 -0.970266 -1.210959 0.256765 10 1 0 -1.287540 -2.131624 -0.200481 11 1 0 -0.819501 -1.282448 1.318022 12 6 0 -1.410002 -0.007057 -0.277896 13 6 0 -0.983333 1.202430 0.256968 14 1 0 -1.797182 -0.009593 -1.281681 15 1 0 -1.314226 2.118868 -0.199596 16 1 0 -0.836159 1.274624 1.318667 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5888383 4.0382553 2.4727738 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7893453802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000053 -0.000176 0.000093 Ang= -0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619310784 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000016605 0.000053122 -0.000636924 2 1 -0.000023235 -0.000003567 -0.000026666 3 1 -0.000096275 0.000117661 0.000132852 4 6 -0.000133229 -0.000171870 0.000290221 5 6 -0.000018208 -0.000084109 -0.000143638 6 1 0.000019796 -0.000004655 0.000030323 7 1 -0.000020206 -0.000062558 -0.000066774 8 1 0.000530170 -0.000048157 0.000284045 9 6 -0.000158363 -0.000020241 -0.000518786 10 1 -0.000142098 0.000107310 0.000002148 11 1 0.000121169 0.000075707 0.000000943 12 6 -0.000422419 -0.000323109 0.000506558 13 6 -0.000296995 0.000661856 0.000142547 14 1 -0.000094145 -0.000064090 0.000041260 15 1 0.000239167 -0.000070121 -0.000021330 16 1 0.000478267 -0.000163179 -0.000016780 ------------------------------------------------------------------- Cartesian Forces: Max 0.000661856 RMS 0.000239366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406337 RMS 0.000144859 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05984 0.00599 0.00863 0.01167 0.01560 Eigenvalues --- 0.01885 0.01983 0.02054 0.02214 0.02417 Eigenvalues --- 0.02660 0.02753 0.02870 0.02995 0.03899 Eigenvalues --- 0.04708 0.05313 0.06086 0.07235 0.08385 Eigenvalues --- 0.09800 0.10439 0.11045 0.12470 0.13466 Eigenvalues --- 0.14712 0.16422 0.19554 0.28583 0.33712 Eigenvalues --- 0.38913 0.40222 0.40259 0.40702 0.40819 Eigenvalues --- 0.40891 0.40960 0.40999 0.42552 0.52387 Eigenvalues --- 0.55801 0.63218 Eigenvectors required to have negative eigenvalues: R9 D5 D37 D17 D48 1 0.42700 -0.21379 0.21238 0.20267 0.19492 D2 A4 A25 D18 R10 1 0.19474 -0.16518 -0.16370 0.15984 0.15596 RFO step: Lambda0=3.864078242D-07 Lambda=-2.44813330D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00284718 RMS(Int)= 0.00000874 Iteration 2 RMS(Cart)= 0.00000821 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 0.00001 0.00000 -0.00011 -0.00011 2.03330 R2 2.02967 0.00036 0.00000 0.00040 0.00040 2.03006 R3 2.62653 -0.00033 0.00000 -0.00156 -0.00156 2.62497 R4 5.24483 -0.00018 0.00000 0.00147 0.00147 5.24630 R5 2.62549 -0.00005 0.00000 -0.00014 -0.00014 2.62535 R6 2.03303 -0.00002 0.00000 0.00003 0.00003 2.03306 R7 2.03338 -0.00003 0.00000 -0.00007 -0.00007 2.03331 R8 2.02927 0.00013 0.00000 0.00073 0.00074 2.03001 R9 3.81335 -0.00002 0.00000 0.00525 0.00525 3.81860 R10 4.50541 0.00018 0.00000 0.01464 0.01463 4.52005 R11 4.78969 0.00029 0.00000 0.01877 0.01877 4.80846 R12 5.22992 0.00002 0.00000 0.01744 0.01745 5.24737 R13 2.03298 0.00008 0.00000 0.00034 0.00034 2.03332 R14 2.03012 0.00000 0.00000 -0.00012 -0.00012 2.03000 R15 2.62434 0.00022 0.00000 0.00124 0.00124 2.62558 R16 2.62596 -0.00032 0.00000 -0.00092 -0.00092 2.62504 R17 2.03310 0.00006 0.00000 -0.00004 -0.00004 2.03307 R18 2.03337 -0.00001 0.00000 -0.00005 -0.00005 2.03332 R19 2.03009 0.00003 0.00000 -0.00008 -0.00008 2.03002 A1 1.98546 0.00007 0.00000 0.00146 0.00146 1.98692 A2 2.07613 0.00004 0.00000 0.00129 0.00129 2.07742 A3 2.07544 -0.00012 0.00000 -0.00071 -0.00072 2.07472 A4 1.28078 0.00000 0.00000 0.00165 0.00165 1.28243 A5 2.10277 0.00014 0.00000 0.00047 0.00047 2.10324 A6 2.06302 -0.00008 0.00000 -0.00006 -0.00006 2.06296 A7 2.06297 -0.00006 0.00000 -0.00017 -0.00017 2.06280 A8 2.07796 -0.00004 0.00000 -0.00085 -0.00086 2.07710 A9 2.07587 0.00003 0.00000 -0.00070 -0.00071 2.07516 A10 1.77910 -0.00005 0.00000 -0.00169 -0.00169 1.77741 A11 1.98622 0.00001 0.00000 0.00050 0.00050 1.98672 A12 1.75673 -0.00002 0.00000 -0.00175 -0.00175 1.75498 A13 1.27990 -0.00006 0.00000 -0.00470 -0.00470 1.27521 A14 1.28669 -0.00004 0.00000 -0.00445 -0.00445 1.28224 A15 0.82217 0.00001 0.00000 -0.00276 -0.00275 0.81942 A16 1.75297 0.00007 0.00000 0.00169 0.00168 1.75466 A17 1.68666 -0.00009 0.00000 -0.00348 -0.00348 1.68318 A18 1.77667 -0.00009 0.00000 0.00095 0.00095 1.77762 A19 2.14622 -0.00009 0.00000 -0.00520 -0.00520 2.14101 A20 1.98702 0.00001 0.00000 -0.00035 -0.00035 1.98667 A21 2.07701 -0.00009 0.00000 0.00025 0.00025 2.07726 A22 2.07425 0.00014 0.00000 0.00049 0.00050 2.07474 A23 0.95915 0.00002 0.00000 -0.00260 -0.00260 0.95656 A24 1.86837 0.00001 0.00000 -0.00201 -0.00202 1.86636 A25 1.03923 -0.00038 0.00000 -0.00036 -0.00036 1.03887 A26 1.51120 0.00013 0.00000 0.00357 0.00357 1.51477 A27 1.87054 -0.00041 0.00000 -0.00358 -0.00358 1.86696 A28 1.51005 0.00013 0.00000 0.00511 0.00511 1.51516 A29 2.10497 -0.00026 0.00000 -0.00193 -0.00193 2.10303 A30 2.06134 0.00015 0.00000 0.00161 0.00161 2.06296 A31 2.06197 0.00003 0.00000 0.00093 0.00094 2.06291 A32 2.07552 0.00010 0.00000 0.00212 0.00210 2.07762 A33 2.07254 0.00037 0.00000 0.00282 0.00281 2.07535 A34 1.98694 -0.00025 0.00000 -0.00031 -0.00033 1.98661 D1 -2.31442 0.00001 0.00000 0.00326 0.00326 -2.31116 D2 1.38695 0.00001 0.00000 -0.00073 -0.00073 1.38622 D3 3.10212 -0.00002 0.00000 0.00033 0.00033 3.10245 D4 0.31506 0.00000 0.00000 -0.00038 -0.00038 0.31468 D5 -0.62833 -0.00002 0.00000 0.00453 0.00453 -0.62381 D6 2.86779 0.00000 0.00000 0.00382 0.00382 2.87161 D7 -1.64660 -0.00002 0.00000 0.00023 0.00023 -1.64637 D8 -1.11880 0.00012 0.00000 -0.00099 -0.00099 -1.11979 D9 0.90474 -0.00021 0.00000 -0.00224 -0.00224 0.90250 D10 3.09823 -0.00009 0.00000 -0.00362 -0.00361 3.09462 D11 -3.10400 0.00007 0.00000 0.00151 0.00151 -3.10249 D12 0.62066 0.00006 0.00000 0.00329 0.00329 0.62396 D13 -1.19308 0.00000 0.00000 -0.00209 -0.00210 -1.19517 D14 -0.31693 0.00005 0.00000 0.00225 0.00225 -0.31469 D15 -2.87545 0.00004 0.00000 0.00403 0.00403 -2.87143 D16 1.59399 -0.00003 0.00000 -0.00136 -0.00136 1.59263 D17 -2.24354 0.00002 0.00000 -0.00039 -0.00040 -2.24394 D18 -1.38392 0.00005 0.00000 -0.00206 -0.00205 -1.38597 D19 1.45197 0.00003 0.00000 0.00171 0.00170 1.45368 D20 2.31159 0.00006 0.00000 0.00005 0.00005 2.31164 D21 3.10293 0.00001 0.00000 0.00131 0.00131 3.10424 D22 -1.15906 0.00001 0.00000 0.00041 0.00041 -1.15866 D23 0.95916 0.00010 0.00000 0.00008 0.00008 0.95924 D24 -1.03320 -0.00006 0.00000 -0.00087 -0.00087 -1.03407 D25 0.98800 -0.00005 0.00000 -0.00178 -0.00178 0.98622 D26 3.10622 0.00004 0.00000 -0.00210 -0.00210 3.10412 D27 1.64367 -0.00006 0.00000 0.00237 0.00237 1.64605 D28 1.11758 -0.00003 0.00000 0.00100 0.00100 1.11858 D29 -3.09895 0.00001 0.00000 0.00326 0.00325 -3.09570 D30 3.07750 -0.00012 0.00000 0.00037 0.00037 3.07787 D31 2.55140 -0.00008 0.00000 -0.00100 -0.00100 2.55040 D32 -1.66513 -0.00005 0.00000 0.00126 0.00125 -1.66387 D33 -0.07630 -0.00012 0.00000 0.00061 0.00061 -0.07569 D34 -1.19752 0.00034 0.00000 0.00216 0.00216 -1.19536 D35 1.58780 0.00010 0.00000 0.00430 0.00430 1.59209 D36 -1.98064 -0.00011 0.00000 -0.00217 -0.00217 -1.98281 D37 -3.10186 0.00034 0.00000 -0.00062 -0.00062 -3.10248 D38 -0.31654 0.00011 0.00000 0.00152 0.00152 -0.31502 D39 1.74702 -0.00023 0.00000 -0.00278 -0.00278 1.74424 D40 0.62580 0.00022 0.00000 -0.00123 -0.00123 0.62457 D41 -2.87207 -0.00001 0.00000 0.00091 0.00091 -2.87116 D42 1.48711 -0.00017 0.00000 -0.00166 -0.00166 1.48545 D43 -2.24653 0.00016 0.00000 0.00659 0.00660 -2.23993 D44 1.98427 -0.00007 0.00000 -0.00126 -0.00126 1.98301 D45 -1.74937 0.00026 0.00000 0.00700 0.00700 -1.74237 D46 3.10529 -0.00022 0.00000 -0.00338 -0.00338 3.10190 D47 -0.62835 0.00011 0.00000 0.00487 0.00488 -0.62348 D48 0.32009 -0.00001 0.00000 -0.00565 -0.00565 0.31444 D49 2.86964 0.00032 0.00000 0.00261 0.00261 2.87225 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.015265 0.001800 NO RMS Displacement 0.002847 0.001200 NO Predicted change in Energy=-1.206443D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277352 -3.880094 0.498629 2 1 0 -1.029442 -4.817650 0.032520 3 1 0 -1.291764 -3.919228 1.572082 4 6 0 -0.900509 -2.697167 -0.124428 5 6 0 -1.245104 -1.469152 0.426313 6 1 0 -0.644267 -2.731874 -1.168739 7 1 0 -0.972385 -0.568400 -0.095232 8 1 0 -1.257593 -1.364827 1.495396 9 6 0 -3.250001 -1.449918 0.174683 10 1 0 -3.497837 -0.512562 0.641254 11 1 0 -3.236325 -1.410171 -0.898723 12 6 0 -3.627089 -2.633278 0.797491 13 6 0 -3.282630 -3.860875 0.246145 14 1 0 -3.882979 -2.598943 1.841904 15 1 0 -3.554651 -4.762184 0.767097 16 1 0 -3.269715 -3.964706 -0.822987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075978 0.000000 3 H 1.074264 1.801729 0.000000 4 C 1.389074 2.130189 2.127125 0.000000 5 C 2.412242 3.378465 2.705150 1.389274 0.000000 6 H 2.121160 2.437590 3.056332 1.075848 2.121241 7 H 3.378312 4.251553 3.756326 2.130180 1.075983 8 H 2.705643 3.756867 2.555781 2.127550 1.074234 9 C 3.146750 4.036423 3.447450 2.676791 2.020718 10 H 4.036232 4.999732 4.163962 3.479208 2.456842 11 H 3.448288 4.165149 4.022632 2.777036 2.392522 12 C 2.676776 3.479143 2.776221 2.878933 2.677091 13 C 2.021201 2.457216 2.392710 2.676946 3.147111 14 H 3.199223 4.042179 2.920677 3.573687 3.199798 15 H 2.456878 2.630468 2.545435 3.479021 4.036608 16 H 2.392349 2.545236 3.106560 2.776288 3.447839 6 7 8 9 10 6 H 0.000000 7 H 2.437354 0.000000 8 H 3.056567 1.801592 0.000000 9 C 3.199694 2.457125 2.391906 0.000000 10 H 4.042806 2.631243 2.544525 1.075987 0.000000 11 H 2.922083 2.545506 3.106323 1.074229 1.801560 12 C 3.573934 3.479673 2.776787 1.389398 2.130388 13 C 3.199609 4.036602 3.448428 2.412236 3.378406 14 H 4.423901 4.043161 2.921602 2.121449 2.437802 15 H 4.042272 4.999953 4.165205 3.378590 4.251865 16 H 2.921027 4.164402 4.022798 2.705530 3.756773 11 12 13 14 15 11 H 0.000000 12 C 2.127400 0.000000 13 C 2.705331 1.389111 0.000000 14 H 3.056531 1.075852 2.121165 0.000000 15 H 3.756632 2.130355 1.075986 2.437750 0.000000 16 H 2.555876 2.127526 1.074239 3.056640 1.801535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975463 1.207462 -0.257061 2 1 0 1.297198 2.127801 0.198122 3 1 0 0.820627 1.278507 -1.317730 4 6 0 1.412359 0.002218 0.277764 5 6 0 0.979103 -1.204777 -0.256589 6 1 0 1.804221 0.002961 1.279708 7 1 0 1.303870 -2.123747 0.199218 8 1 0 0.824495 -1.277271 -1.317164 9 6 0 -0.975344 -1.207590 0.256664 10 1 0 -1.297064 -2.127717 -0.198981 11 1 0 -0.821253 -1.279239 1.317366 12 6 0 -1.412443 -0.001919 -0.277870 13 6 0 -0.979249 1.204643 0.257088 14 1 0 -1.803965 -0.002292 -1.279952 15 1 0 -1.303239 2.124143 -0.198208 16 1 0 -0.824221 1.276636 1.317642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907027 4.0332249 2.4716094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7568896250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000015 -0.000082 0.001686 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322182 A.U. after 11 cycles NFock= 11 Conv=0.32D-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 0.000026350 -0.000004943 0.000016398 2 1 0.000034923 0.000005252 0.000016544 3 1 0.000004217 -0.000032144 -0.000032272 4 6 0.000099921 -0.000009776 0.000007360 5 6 -0.000223204 0.000037256 -0.000039004 6 1 -0.000008653 -0.000000961 -0.000001539 7 1 0.000033212 0.000002623 0.000020567 8 1 0.000076191 -0.000018769 -0.000003115 9 6 0.000122204 -0.000030939 0.000064670 10 1 -0.000048787 -0.000011050 -0.000011621 11 1 -0.000021443 0.000003530 -0.000004444 12 6 -0.000043811 0.000039300 -0.000090959 13 6 0.000061324 -0.000046468 0.000050665 14 1 0.000004539 0.000003931 -0.000007774 15 1 -0.000067105 0.000028647 0.000000277 16 1 -0.000049877 0.000034509 0.000014248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223204 RMS 0.000051634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069959 RMS 0.000025711 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05971 0.00435 0.00829 0.01332 0.01654 Eigenvalues --- 0.01894 0.01978 0.02086 0.02219 0.02503 Eigenvalues --- 0.02701 0.02811 0.02867 0.03306 0.04204 Eigenvalues --- 0.04722 0.05332 0.06161 0.07240 0.08452 Eigenvalues --- 0.09832 0.10569 0.11087 0.12473 0.13515 Eigenvalues --- 0.14768 0.16492 0.19702 0.28571 0.33730 Eigenvalues --- 0.38919 0.40229 0.40262 0.40706 0.40822 Eigenvalues --- 0.40892 0.40961 0.41001 0.42655 0.52486 Eigenvalues --- 0.55910 0.63357 Eigenvectors required to have negative eigenvalues: R9 D5 D48 D37 D2 1 0.39843 -0.24113 0.21103 0.20667 0.20177 D17 A4 A25 D6 D43 1 0.18959 -0.17705 -0.17547 -0.16935 -0.16292 RFO step: Lambda0=1.875660741D-07 Lambda=-7.95481067D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037509 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00000 0.00000 0.00002 0.00002 2.03332 R2 2.03006 -0.00003 0.00000 -0.00007 -0.00007 2.03000 R3 2.62497 0.00001 0.00000 0.00038 0.00038 2.62535 R4 5.24630 0.00007 0.00000 0.00114 0.00114 5.24744 R5 2.62535 0.00004 0.00000 -0.00003 -0.00003 2.62532 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03331 0.00000 0.00000 0.00001 0.00001 2.03332 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81860 -0.00002 0.00000 -0.00019 -0.00019 3.81841 R10 4.52005 -0.00002 0.00000 0.00080 0.00080 4.52085 R11 4.80846 0.00000 0.00000 0.00210 0.00210 4.81055 R12 5.24737 0.00001 0.00000 0.00021 0.00021 5.24758 R13 2.03332 -0.00001 0.00000 0.00002 0.00002 2.03334 R14 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R15 2.62558 -0.00003 0.00000 -0.00030 -0.00030 2.62528 R16 2.62504 -0.00005 0.00000 0.00030 0.00030 2.62534 R17 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R18 2.03332 -0.00001 0.00000 0.00001 0.00001 2.03333 R19 2.03002 -0.00002 0.00000 -0.00001 -0.00001 2.03000 A1 1.98692 -0.00001 0.00000 -0.00038 -0.00038 1.98654 A2 2.07742 0.00000 0.00000 -0.00037 -0.00037 2.07705 A3 2.07472 0.00001 0.00000 0.00005 0.00005 2.07477 A4 1.28243 0.00006 0.00000 -0.00044 -0.00044 1.28199 A5 2.10324 -0.00001 0.00000 -0.00008 -0.00008 2.10316 A6 2.06296 0.00000 0.00000 -0.00017 -0.00017 2.06279 A7 2.06280 0.00001 0.00000 0.00005 0.00005 2.06285 A8 2.07710 0.00000 0.00000 0.00001 0.00001 2.07711 A9 2.07516 -0.00003 0.00000 -0.00059 -0.00059 2.07457 A10 1.77741 0.00005 0.00000 0.00034 0.00034 1.77775 A11 1.98672 0.00000 0.00000 -0.00006 -0.00006 1.98666 A12 1.75498 0.00001 0.00000 0.00024 0.00024 1.75522 A13 1.27521 0.00000 0.00000 -0.00057 -0.00057 1.27463 A14 1.28224 0.00000 0.00000 -0.00032 -0.00032 1.28191 A15 0.81942 -0.00001 0.00000 -0.00026 -0.00026 0.81915 A16 1.75466 0.00001 0.00000 0.00055 0.00055 1.75521 A17 1.68318 0.00001 0.00000 -0.00010 -0.00010 1.68308 A18 1.77762 0.00003 0.00000 -0.00005 -0.00005 1.77757 A19 2.14101 0.00001 0.00000 -0.00019 -0.00019 2.14082 A20 1.98667 0.00000 0.00000 -0.00011 -0.00011 1.98656 A21 2.07726 -0.00002 0.00000 -0.00019 -0.00019 2.07707 A22 2.07474 -0.00001 0.00000 0.00008 0.00008 2.07482 A23 0.95656 -0.00001 0.00000 -0.00010 -0.00010 0.95646 A24 1.86636 -0.00002 0.00000 0.00013 0.00013 1.86649 A25 1.03887 0.00004 0.00000 -0.00068 -0.00068 1.03819 A26 1.51477 0.00000 0.00000 0.00042 0.00042 1.51519 A27 1.86696 0.00004 0.00000 -0.00059 -0.00059 1.86636 A28 1.51516 0.00000 0.00000 0.00015 0.00015 1.51531 A29 2.10303 0.00003 0.00000 0.00021 0.00021 2.10325 A30 2.06296 0.00000 0.00000 -0.00016 -0.00016 2.06279 A31 2.06291 -0.00002 0.00000 -0.00011 -0.00011 2.06280 A32 2.07762 -0.00005 0.00000 -0.00063 -0.00063 2.07699 A33 2.07535 -0.00005 0.00000 -0.00061 -0.00061 2.07474 A34 1.98661 0.00005 0.00000 -0.00002 -0.00002 1.98659 D1 -2.31116 -0.00003 0.00000 -0.00101 -0.00101 -2.31217 D2 1.38622 -0.00003 0.00000 0.00034 0.00034 1.38656 D3 3.10245 0.00002 0.00000 0.00028 0.00028 3.10272 D4 0.31468 0.00002 0.00000 0.00090 0.00090 0.31557 D5 -0.62381 0.00002 0.00000 -0.00114 -0.00114 -0.62494 D6 2.87161 0.00002 0.00000 -0.00052 -0.00052 2.87109 D7 -1.64637 0.00001 0.00000 0.00008 0.00008 -1.64629 D8 -1.11979 0.00001 0.00000 0.00016 0.00016 -1.11964 D9 0.90250 0.00006 0.00000 0.00030 0.00030 0.90281 D10 3.09462 0.00002 0.00000 0.00018 0.00018 3.09480 D11 -3.10249 -0.00002 0.00000 -0.00007 -0.00007 -3.10256 D12 0.62396 0.00004 0.00000 0.00112 0.00112 0.62508 D13 -1.19517 0.00002 0.00000 0.00045 0.00045 -1.19473 D14 -0.31469 -0.00003 0.00000 -0.00074 -0.00074 -0.31542 D15 -2.87143 0.00003 0.00000 0.00046 0.00046 -2.87097 D16 1.59263 0.00002 0.00000 -0.00022 -0.00022 1.59241 D17 -2.24394 -0.00005 0.00000 -0.00054 -0.00053 -2.24447 D18 -1.38597 -0.00006 0.00000 -0.00069 -0.00069 -1.38666 D19 1.45368 0.00001 0.00000 0.00057 0.00057 1.45425 D20 2.31164 0.00000 0.00000 0.00041 0.00041 2.31206 D21 3.10424 -0.00001 0.00000 0.00001 0.00001 3.10425 D22 -1.15866 -0.00001 0.00000 -0.00001 -0.00001 -1.15867 D23 0.95924 -0.00001 0.00000 0.00003 0.00003 0.95927 D24 -1.03407 0.00000 0.00000 0.00023 0.00023 -1.03384 D25 0.98622 0.00001 0.00000 0.00021 0.00021 0.98643 D26 3.10412 0.00001 0.00000 0.00025 0.00025 3.10437 D27 1.64605 0.00001 0.00000 0.00047 0.00047 1.64652 D28 1.11858 0.00003 0.00000 0.00101 0.00101 1.11959 D29 -3.09570 0.00001 0.00000 0.00088 0.00088 -3.09481 D30 3.07787 0.00000 0.00000 0.00002 0.00002 3.07789 D31 2.55040 0.00002 0.00000 0.00055 0.00055 2.55096 D32 -1.66387 0.00001 0.00000 0.00043 0.00043 -1.66345 D33 -0.07569 0.00000 0.00000 -0.00015 -0.00015 -0.07583 D34 -1.19536 -0.00003 0.00000 0.00057 0.00057 -1.19479 D35 1.59209 -0.00001 0.00000 0.00037 0.00037 1.59246 D36 -1.98281 -0.00002 0.00000 -0.00071 -0.00071 -1.98352 D37 -3.10248 -0.00005 0.00000 0.00001 0.00001 -3.10247 D38 -0.31502 -0.00003 0.00000 -0.00020 -0.00020 -0.31522 D39 1.74424 0.00002 0.00000 -0.00027 -0.00027 1.74397 D40 0.62457 -0.00001 0.00000 0.00045 0.00045 0.62502 D41 -2.87116 0.00001 0.00000 0.00024 0.00024 -2.87092 D42 1.48545 0.00006 0.00000 0.00138 0.00138 1.48682 D43 -2.23993 0.00000 0.00000 -0.00094 -0.00094 -2.24087 D44 1.98301 0.00002 0.00000 0.00106 0.00106 1.98407 D45 -1.74237 -0.00003 0.00000 -0.00126 -0.00126 -1.74362 D46 3.10190 0.00003 0.00000 0.00104 0.00104 3.10294 D47 -0.62348 -0.00002 0.00000 -0.00127 -0.00127 -0.62475 D48 0.31444 0.00001 0.00000 0.00126 0.00126 0.31570 D49 2.87225 -0.00004 0.00000 -0.00106 -0.00106 2.87119 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001429 0.001800 YES RMS Displacement 0.000375 0.001200 YES Predicted change in Energy=-3.039680D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3891 -DE/DX = 0.0 ! ! R4 R(3,12) 2.7762 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(8,9) 2.3919 -DE/DX = 0.0 ! ! R11 R(8,10) 2.5445 -DE/DX = 0.0 ! ! R12 R(8,12) 2.7768 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3894 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3891 -DE/DX = -0.0001 ! ! R17 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8421 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0273 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8727 -DE/DX = 0.0 ! ! A4 A(1,3,12) 73.4777 -DE/DX = 0.0001 ! ! A5 A(1,4,5) 120.5069 -DE/DX = 0.0 ! ! A6 A(1,4,6) 118.199 -DE/DX = 0.0 ! ! A7 A(5,4,6) 118.1899 -DE/DX = 0.0 ! ! A8 A(4,5,7) 119.0093 -DE/DX = 0.0 ! ! A9 A(4,5,8) 118.8979 -DE/DX = 0.0 ! ! A10 A(4,5,9) 101.8381 -DE/DX = 0.0 ! ! A11 A(7,5,8) 113.8308 -DE/DX = 0.0 ! ! A12 A(7,5,9) 100.5532 -DE/DX = 0.0 ! ! A13 A(5,8,10) 73.0639 -DE/DX = 0.0 ! ! A14 A(5,8,12) 73.4667 -DE/DX = 0.0 ! ! A15 A(10,8,12) 46.9493 -DE/DX = 0.0 ! ! A16 A(5,9,10) 100.5344 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4393 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8502 -DE/DX = 0.0 ! ! A19 A(8,9,11) 122.6711 -DE/DX = 0.0 ! ! A20 A(10,9,11) 113.8277 -DE/DX = 0.0 ! ! A21 A(10,9,12) 119.018 -DE/DX = 0.0 ! ! A22 A(11,9,12) 118.8739 -DE/DX = 0.0 ! ! A23 A(3,12,8) 54.8067 -DE/DX = 0.0 ! ! A24 A(3,12,9) 106.9345 -DE/DX = 0.0 ! ! A25 A(3,12,13) 59.5229 -DE/DX = 0.0 ! ! A26 A(3,12,14) 86.7899 -DE/DX = 0.0 ! ! A27 A(8,12,13) 106.9687 -DE/DX = 0.0 ! ! A28 A(8,12,14) 86.8123 -DE/DX = 0.0 ! ! A29 A(9,12,13) 120.4949 -DE/DX = 0.0 ! ! A30 A(9,12,14) 118.1986 -DE/DX = 0.0 ! ! A31 A(13,12,14) 118.1961 -DE/DX = 0.0 ! ! A32 A(12,13,15) 119.0391 -DE/DX = 0.0 ! ! A33 A(12,13,16) 118.9088 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.8244 -DE/DX = 0.0001 ! ! D1 D(2,1,3,12) -132.4196 -DE/DX = 0.0 ! ! D2 D(4,1,3,12) 79.4247 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 177.757 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 18.0296 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -35.7414 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 164.5311 -DE/DX = 0.0 ! ! D7 D(1,3,12,8) -94.3301 -DE/DX = 0.0 ! ! D8 D(1,3,12,9) -64.1594 -DE/DX = 0.0 ! ! D9 D(1,3,12,13) 51.7097 -DE/DX = 0.0001 ! ! D10 D(1,3,12,14) 177.3087 -DE/DX = 0.0 ! ! D11 D(1,4,5,7) -177.7594 -DE/DX = 0.0 ! ! D12 D(1,4,5,8) 35.7501 -DE/DX = 0.0 ! ! D13 D(1,4,5,9) -68.4782 -DE/DX = 0.0 ! ! D14 D(6,4,5,7) -18.0301 -DE/DX = 0.0 ! ! D15 D(6,4,5,8) -164.5207 -DE/DX = 0.0 ! ! D16 D(6,4,5,9) 91.251 -DE/DX = 0.0 ! ! D17 D(4,5,8,10) -128.5681 -DE/DX = 0.0 ! ! D18 D(4,5,8,12) -79.4103 -DE/DX = -0.0001 ! ! D19 D(7,5,8,10) 83.2896 -DE/DX = 0.0 ! ! D20 D(7,5,8,12) 132.4475 -DE/DX = 0.0 ! ! D21 D(4,5,9,10) 177.8598 -DE/DX = 0.0 ! ! D22 D(4,5,9,11) -66.386 -DE/DX = 0.0 ! ! D23 D(4,5,9,12) 54.9605 -DE/DX = 0.0 ! ! D24 D(7,5,9,10) -59.2477 -DE/DX = 0.0 ! ! D25 D(7,5,9,11) 56.5065 -DE/DX = 0.0 ! ! D26 D(7,5,9,12) 177.853 -DE/DX = 0.0 ! ! D27 D(5,8,12,3) 94.3115 -DE/DX = 0.0 ! ! D28 D(5,8,12,13) 64.0899 -DE/DX = 0.0 ! ! D29 D(5,8,12,14) -177.3704 -DE/DX = 0.0 ! ! D30 D(10,8,12,3) 176.349 -DE/DX = 0.0 ! ! D31 D(10,8,12,13) 146.1273 -DE/DX = 0.0 ! ! D32 D(10,8,12,14) -95.3329 -DE/DX = 0.0 ! ! D33 D(5,9,12,3) -4.3366 -DE/DX = 0.0 ! ! D34 D(5,9,12,13) -68.489 -DE/DX = 0.0 ! ! D35 D(5,9,12,14) 91.2203 -DE/DX = 0.0 ! ! D36 D(10,9,12,3) -113.6065 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.7589 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -18.0496 -DE/DX = 0.0 ! ! D39 D(11,9,12,3) 99.9378 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 35.7854 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -164.5053 -DE/DX = 0.0 ! ! D42 D(3,12,13,15) 85.1097 -DE/DX = 0.0001 ! ! D43 D(3,12,13,16) -128.3387 -DE/DX = 0.0 ! ! D44 D(8,12,13,15) 113.6181 -DE/DX = 0.0 ! ! D45 D(8,12,13,16) -99.8303 -DE/DX = 0.0 ! ! D46 D(9,12,13,15) 177.7259 -DE/DX = 0.0 ! ! D47 D(9,12,13,16) -35.7225 -DE/DX = 0.0 ! ! D48 D(14,12,13,15) 18.0161 -DE/DX = 0.0 ! ! D49 D(14,12,13,16) 164.5677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277352 -3.880094 0.498629 2 1 0 -1.029442 -4.817650 0.032520 3 1 0 -1.291764 -3.919228 1.572082 4 6 0 -0.900509 -2.697167 -0.124428 5 6 0 -1.245104 -1.469152 0.426313 6 1 0 -0.644267 -2.731874 -1.168739 7 1 0 -0.972385 -0.568400 -0.095232 8 1 0 -1.257593 -1.364827 1.495396 9 6 0 -3.250001 -1.449918 0.174683 10 1 0 -3.497837 -0.512562 0.641254 11 1 0 -3.236325 -1.410171 -0.898723 12 6 0 -3.627089 -2.633278 0.797491 13 6 0 -3.282630 -3.860875 0.246145 14 1 0 -3.882979 -2.598943 1.841904 15 1 0 -3.554651 -4.762184 0.767097 16 1 0 -3.269715 -3.964706 -0.822987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075978 0.000000 3 H 1.074264 1.801729 0.000000 4 C 1.389074 2.130189 2.127125 0.000000 5 C 2.412242 3.378465 2.705150 1.389274 0.000000 6 H 2.121160 2.437590 3.056332 1.075848 2.121241 7 H 3.378312 4.251553 3.756326 2.130180 1.075983 8 H 2.705643 3.756867 2.555781 2.127550 1.074234 9 C 3.146750 4.036423 3.447450 2.676791 2.020718 10 H 4.036232 4.999732 4.163962 3.479208 2.456842 11 H 3.448288 4.165149 4.022632 2.777036 2.392522 12 C 2.676776 3.479143 2.776221 2.878933 2.677091 13 C 2.021201 2.457216 2.392710 2.676946 3.147111 14 H 3.199223 4.042179 2.920677 3.573687 3.199798 15 H 2.456878 2.630468 2.545435 3.479021 4.036608 16 H 2.392349 2.545236 3.106560 2.776288 3.447839 6 7 8 9 10 6 H 0.000000 7 H 2.437354 0.000000 8 H 3.056567 1.801592 0.000000 9 C 3.199694 2.457125 2.391906 0.000000 10 H 4.042806 2.631243 2.544525 1.075987 0.000000 11 H 2.922083 2.545506 3.106323 1.074229 1.801560 12 C 3.573934 3.479673 2.776787 1.389398 2.130388 13 C 3.199609 4.036602 3.448428 2.412236 3.378406 14 H 4.423901 4.043161 2.921602 2.121449 2.437802 15 H 4.042272 4.999953 4.165205 3.378590 4.251865 16 H 2.921027 4.164402 4.022798 2.705530 3.756773 11 12 13 14 15 11 H 0.000000 12 C 2.127400 0.000000 13 C 2.705331 1.389111 0.000000 14 H 3.056531 1.075852 2.121165 0.000000 15 H 3.756632 2.130355 1.075986 2.437750 0.000000 16 H 2.555876 2.127526 1.074239 3.056640 1.801535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975463 1.207462 -0.257061 2 1 0 1.297198 2.127801 0.198122 3 1 0 0.820627 1.278507 -1.317730 4 6 0 1.412359 0.002218 0.277764 5 6 0 0.979103 -1.204777 -0.256589 6 1 0 1.804221 0.002961 1.279708 7 1 0 1.303870 -2.123747 0.199218 8 1 0 0.824495 -1.277271 -1.317164 9 6 0 -0.975344 -1.207590 0.256664 10 1 0 -1.297064 -2.127717 -0.198981 11 1 0 -0.821253 -1.279239 1.317366 12 6 0 -1.412443 -0.001919 -0.277870 13 6 0 -0.979249 1.204643 0.257088 14 1 0 -1.803965 -0.002292 -1.279952 15 1 0 -1.303239 2.124143 -0.198208 16 1 0 -0.824221 1.276636 1.317642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907027 4.0332249 2.4716094 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95519 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63085 -0.60685 Alpha occ. eigenvalues -- -0.57226 -0.52889 -0.50794 -0.50748 -0.50302 Alpha occ. eigenvalues -- -0.47905 -0.33691 -0.28113 Alpha virt. eigenvalues -- 0.14430 0.20660 0.28001 0.28797 0.30967 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34099 0.37757 0.38020 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41869 0.53042 0.53980 Alpha virt. eigenvalues -- 0.57321 0.57361 0.88009 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93600 0.97938 0.98264 1.06953 1.07134 Alpha virt. eigenvalues -- 1.07493 1.09151 1.12136 1.14676 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28955 1.29577 1.31548 1.33184 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40633 1.41960 1.43376 Alpha virt. eigenvalues -- 1.45995 1.48871 1.61264 1.62793 1.67677 Alpha virt. eigenvalues -- 1.77717 1.95804 2.00062 2.28246 2.30804 Alpha virt. eigenvalues -- 2.75435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373168 0.387662 0.397126 0.438625 -0.112853 -0.042357 2 H 0.387662 0.471688 -0.024050 -0.044484 0.003384 -0.002374 3 H 0.397126 -0.024050 0.474330 -0.049773 0.000557 0.002274 4 C 0.438625 -0.044484 -0.049773 5.303687 0.438326 0.407691 5 C -0.112853 0.003384 0.000557 0.438326 5.372946 -0.042357 6 H -0.042357 -0.002374 0.002274 0.407691 -0.042357 0.468660 7 H 0.003385 -0.000062 -0.000041 -0.044494 0.387656 -0.002375 8 H 0.000564 -0.000042 0.001854 -0.049698 0.397088 0.002271 9 C -0.018481 0.000187 0.000461 -0.055790 0.093546 0.000217 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010582 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006373 -0.020976 0.000397 12 C -0.055790 0.001082 -0.006391 -0.052646 -0.055754 0.000011 13 C 0.093000 -0.010540 -0.020956 -0.055738 -0.018458 0.000215 14 H 0.000214 -0.000016 0.000399 0.000010 0.000219 0.000004 15 H -0.010549 -0.000293 -0.000563 0.001082 0.000187 -0.000016 16 H -0.020973 -0.000562 0.000958 -0.006389 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000564 -0.018481 0.000187 0.000461 -0.055790 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001082 3 H -0.000041 0.001854 0.000461 -0.000011 -0.000005 -0.006391 4 C -0.044494 -0.049698 -0.055790 0.001084 -0.006373 -0.052646 5 C 0.387656 0.397088 0.093546 -0.010582 -0.020976 -0.055754 6 H -0.002375 0.002271 0.000217 -0.000016 0.000397 0.000011 7 H 0.471752 -0.024058 -0.010559 -0.000291 -0.000563 0.001083 8 H -0.024058 0.474324 -0.021015 -0.000565 0.000959 -0.006379 9 C -0.010559 -0.021015 5.373001 0.387638 0.397079 0.438347 10 H -0.000291 -0.000565 0.387638 0.471764 -0.024063 -0.044464 11 H -0.000563 0.000959 0.397079 -0.024063 0.474354 -0.049729 12 C 0.001083 -0.006379 0.438347 -0.044464 -0.049729 5.303635 13 C 0.000187 0.000461 -0.112879 0.003385 0.000559 0.438699 14 H -0.000016 0.000398 -0.042333 -0.002373 0.002271 0.407686 15 H 0.000000 -0.000011 0.003383 -0.000062 -0.000041 -0.044464 16 H -0.000011 -0.000005 0.000560 -0.000041 0.001853 -0.049694 13 14 15 16 1 C 0.093000 0.000214 -0.010549 -0.020973 2 H -0.010540 -0.000016 -0.000293 -0.000562 3 H -0.020956 0.000399 -0.000563 0.000958 4 C -0.055738 0.000010 0.001082 -0.006389 5 C -0.018458 0.000219 0.000187 0.000461 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112879 -0.042333 0.003383 0.000560 10 H 0.003385 -0.002373 -0.000062 -0.000041 11 H 0.000559 0.002271 -0.000041 0.001853 12 C 0.438699 0.407686 -0.044464 -0.049694 13 C 5.372971 -0.042365 0.387644 0.397103 14 H -0.042365 0.468653 -0.002371 0.002271 15 H 0.387644 -0.002371 0.471692 -0.024070 16 H 0.397103 0.002271 -0.024070 0.474282 Mulliken charges: 1 1 C -0.433389 2 H 0.218431 3 H 0.223831 4 C -0.225120 5 C -0.433389 6 H 0.207358 7 H 0.218409 8 H 0.223854 9 C -0.433360 10 H 0.218410 11 H 0.223826 12 C -0.225233 13 C -0.433290 14 H 0.207350 15 H 0.218453 16 H 0.223859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008872 4 C -0.017762 5 C 0.008873 9 C 0.008876 12 C -0.017882 13 C 0.009023 Electronic spatial extent (au): = 569.8948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0009 Z= 0.0002 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3812 YY= -35.6396 ZZ= -36.8742 XY= -0.0133 XZ= 2.0273 YZ= 0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4162 YY= 3.3254 ZZ= 2.0908 XY= -0.0133 XZ= 2.0273 YZ= 0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0093 YYY= 0.0102 ZZZ= -0.0003 XYY= 0.0012 XXY= -0.0029 XXZ= 0.0024 XZZ= -0.0008 YZZ= -0.0006 YYZ= 0.0011 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6897 YYYY= -308.1767 ZZZZ= -86.5066 XXXY= -0.0917 XXXZ= 13.2412 YYYX= -0.0284 YYYZ= 0.0232 ZZZX= 2.6618 ZZZY= 0.0064 XXYY= -111.5063 XXZZ= -73.4701 YYZZ= -68.8221 XXYZ= 0.0050 YYXZ= 4.0310 ZZXY= -0.0020 N-N= 2.317568896250D+02 E-N=-1.001854604179D+03 KE= 2.312266826709D+02 1|1| IMPERIAL COLLEGE-CHWS-273|FTS|RHF|3-21G|C6H10|SL4911|26-Nov-2013| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Chair_TS _ Opt_HF||0,1|C,-1.2773522026,-3.8800939601,0.4986285384|H,-1.02944211 86,-4.8176503769,0.0325197831|H,-1.2917636232,-3.9192281752,1.57208235 02|C,-0.9005087345,-2.6971671789,-0.1244282016|C,-1.2451038006,-1.4691 521445,0.4263132284|H,-0.6442671049,-2.7318735873,-1.1687390251|H,-0.9 723848552,-0.5684003457,-0.0952315244|H,-1.2575933255,-1.3648268561,1. 4953961026|C,-3.2500009046,-1.4499181766,0.1746828555|H,-3.4978374422, -0.5125621003,0.6412539682|H,-3.23632495,-1.4101706318,-0.8987231684|C ,-3.6270889189,-2.6332778328,0.7974909896|C,-3.282629618,-3.8608748257 ,0.2461447809|H,-3.8829790037,-2.5989425363,1.8419042451|H,-3.55465145 77,-4.7621841575,0.7670969388|H,-3.2697149698,-3.9647062245,-0.8229869 413||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193222|RMSD=3.210e-00 9|RMSF=5.163e-005|Dipole=0.0002821,-0.0003543,-0.0000975|Quadrupole=-4 .3226887,2.4712363,1.8514524,0.069581,-0.727262,-0.007958|PG=C01 [X(C6 H10)]||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 1 minutes 11.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 12:37:48 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" ---------------- Chair_TS_ Opt_HF ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2773522026,-3.8800939601,0.4986285384 H,0,-1.0294421186,-4.8176503769,0.0325197831 H,0,-1.2917636232,-3.9192281752,1.5720823502 C,0,-0.9005087345,-2.6971671789,-0.1244282016 C,0,-1.2451038006,-1.4691521445,0.4263132284 H,0,-0.6442671049,-2.7318735873,-1.1687390251 H,0,-0.9723848552,-0.5684003457,-0.0952315244 H,0,-1.2575933255,-1.3648268561,1.4953961026 C,0,-3.2500009046,-1.4499181766,0.1746828555 H,0,-3.4978374422,-0.5125621003,0.6412539682 H,0,-3.23632495,-1.4101706318,-0.8987231684 C,0,-3.6270889189,-2.6332778328,0.7974909896 C,0,-3.282629618,-3.8608748257,0.2461447809 H,0,-3.8829790037,-2.5989425363,1.8419042451 H,0,-3.5546514577,-4.7621841575,0.7670969388 H,0,-3.2697149698,-3.9647062245,-0.8229869413 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3891 calculate D2E/DX2 analytically ! ! R4 R(3,12) 2.7762 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0758 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0207 calculate D2E/DX2 analytically ! ! R10 R(8,9) 2.3919 calculate D2E/DX2 analytically ! ! R11 R(8,10) 2.5445 calculate D2E/DX2 analytically ! ! R12 R(8,12) 2.7768 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.0742 calculate D2E/DX2 analytically ! ! R15 R(9,12) 1.3894 calculate D2E/DX2 analytically ! ! R16 R(12,13) 1.3891 calculate D2E/DX2 analytically ! ! R17 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8421 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0273 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.8727 calculate D2E/DX2 analytically ! ! A4 A(1,3,12) 73.4777 calculate D2E/DX2 analytically ! ! A5 A(1,4,5) 120.5069 calculate D2E/DX2 analytically ! ! A6 A(1,4,6) 118.199 calculate D2E/DX2 analytically ! ! A7 A(5,4,6) 118.1899 calculate D2E/DX2 analytically ! ! A8 A(4,5,7) 119.0093 calculate D2E/DX2 analytically ! ! A9 A(4,5,8) 118.8979 calculate D2E/DX2 analytically ! ! A10 A(4,5,9) 101.8381 calculate D2E/DX2 analytically ! ! A11 A(7,5,8) 113.8308 calculate D2E/DX2 analytically ! ! A12 A(7,5,9) 100.5532 calculate D2E/DX2 analytically ! ! A13 A(5,8,10) 73.0639 calculate D2E/DX2 analytically ! ! A14 A(5,8,12) 73.4667 calculate D2E/DX2 analytically ! ! A15 A(10,8,12) 46.9493 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 100.5344 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.4393 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8502 calculate D2E/DX2 analytically ! ! A19 A(8,9,11) 122.6711 calculate D2E/DX2 analytically ! ! A20 A(10,9,11) 113.8277 calculate D2E/DX2 analytically ! ! A21 A(10,9,12) 119.018 calculate D2E/DX2 analytically ! ! A22 A(11,9,12) 118.8739 calculate D2E/DX2 analytically ! ! A23 A(3,12,8) 54.8067 calculate D2E/DX2 analytically ! ! A24 A(3,12,9) 106.9345 calculate D2E/DX2 analytically ! ! A25 A(3,12,13) 59.5229 calculate D2E/DX2 analytically ! ! A26 A(3,12,14) 86.7899 calculate D2E/DX2 analytically ! ! A27 A(8,12,13) 106.9687 calculate D2E/DX2 analytically ! ! A28 A(8,12,14) 86.8123 calculate D2E/DX2 analytically ! ! A29 A(9,12,13) 120.4949 calculate D2E/DX2 analytically ! ! A30 A(9,12,14) 118.1986 calculate D2E/DX2 analytically ! ! A31 A(13,12,14) 118.1961 calculate D2E/DX2 analytically ! ! A32 A(12,13,15) 119.0391 calculate D2E/DX2 analytically ! ! A33 A(12,13,16) 118.9088 calculate D2E/DX2 analytically ! ! A34 A(15,13,16) 113.8244 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,12) -132.4196 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,12) 79.4247 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 177.757 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) 18.0296 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) -35.7414 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 164.5311 calculate D2E/DX2 analytically ! ! D7 D(1,3,12,8) -94.3301 calculate D2E/DX2 analytically ! ! D8 D(1,3,12,9) -64.1594 calculate D2E/DX2 analytically ! ! D9 D(1,3,12,13) 51.7097 calculate D2E/DX2 analytically ! ! D10 D(1,3,12,14) 177.3087 calculate D2E/DX2 analytically ! ! D11 D(1,4,5,7) -177.7594 calculate D2E/DX2 analytically ! ! D12 D(1,4,5,8) 35.7501 calculate D2E/DX2 analytically ! ! D13 D(1,4,5,9) -68.4782 calculate D2E/DX2 analytically ! ! D14 D(6,4,5,7) -18.0301 calculate D2E/DX2 analytically ! ! D15 D(6,4,5,8) -164.5207 calculate D2E/DX2 analytically ! ! D16 D(6,4,5,9) 91.251 calculate D2E/DX2 analytically ! ! D17 D(4,5,8,10) -128.5681 calculate D2E/DX2 analytically ! ! D18 D(4,5,8,12) -79.4103 calculate D2E/DX2 analytically ! ! D19 D(7,5,8,10) 83.2896 calculate D2E/DX2 analytically ! ! D20 D(7,5,8,12) 132.4475 calculate D2E/DX2 analytically ! ! D21 D(4,5,9,10) 177.8598 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,11) -66.386 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,12) 54.9605 calculate D2E/DX2 analytically ! ! D24 D(7,5,9,10) -59.2477 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,11) 56.5065 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,12) 177.853 calculate D2E/DX2 analytically ! ! D27 D(5,8,12,3) 94.3115 calculate D2E/DX2 analytically ! ! D28 D(5,8,12,13) 64.0899 calculate D2E/DX2 analytically ! ! D29 D(5,8,12,14) -177.3704 calculate D2E/DX2 analytically ! ! D30 D(10,8,12,3) 176.349 calculate D2E/DX2 analytically ! ! D31 D(10,8,12,13) 146.1273 calculate D2E/DX2 analytically ! ! D32 D(10,8,12,14) -95.3329 calculate D2E/DX2 analytically ! ! D33 D(5,9,12,3) -4.3366 calculate D2E/DX2 analytically ! ! D34 D(5,9,12,13) -68.489 calculate D2E/DX2 analytically ! ! D35 D(5,9,12,14) 91.2203 calculate D2E/DX2 analytically ! ! D36 D(10,9,12,3) -113.6065 calculate D2E/DX2 analytically ! ! D37 D(10,9,12,13) -177.7589 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,14) -18.0496 calculate D2E/DX2 analytically ! ! D39 D(11,9,12,3) 99.9378 calculate D2E/DX2 analytically ! ! D40 D(11,9,12,13) 35.7854 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,14) -164.5053 calculate D2E/DX2 analytically ! ! D42 D(3,12,13,15) 85.1097 calculate D2E/DX2 analytically ! ! D43 D(3,12,13,16) -128.3387 calculate D2E/DX2 analytically ! ! D44 D(8,12,13,15) 113.6181 calculate D2E/DX2 analytically ! ! D45 D(8,12,13,16) -99.8303 calculate D2E/DX2 analytically ! ! D46 D(9,12,13,15) 177.7259 calculate D2E/DX2 analytically ! ! D47 D(9,12,13,16) -35.7225 calculate D2E/DX2 analytically ! ! D48 D(14,12,13,15) 18.0161 calculate D2E/DX2 analytically ! ! D49 D(14,12,13,16) 164.5677 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277352 -3.880094 0.498629 2 1 0 -1.029442 -4.817650 0.032520 3 1 0 -1.291764 -3.919228 1.572082 4 6 0 -0.900509 -2.697167 -0.124428 5 6 0 -1.245104 -1.469152 0.426313 6 1 0 -0.644267 -2.731874 -1.168739 7 1 0 -0.972385 -0.568400 -0.095232 8 1 0 -1.257593 -1.364827 1.495396 9 6 0 -3.250001 -1.449918 0.174683 10 1 0 -3.497837 -0.512562 0.641254 11 1 0 -3.236325 -1.410171 -0.898723 12 6 0 -3.627089 -2.633278 0.797491 13 6 0 -3.282630 -3.860875 0.246145 14 1 0 -3.882979 -2.598943 1.841904 15 1 0 -3.554651 -4.762184 0.767097 16 1 0 -3.269715 -3.964706 -0.822987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075978 0.000000 3 H 1.074264 1.801729 0.000000 4 C 1.389074 2.130189 2.127125 0.000000 5 C 2.412242 3.378465 2.705150 1.389274 0.000000 6 H 2.121160 2.437590 3.056332 1.075848 2.121241 7 H 3.378312 4.251553 3.756326 2.130180 1.075983 8 H 2.705643 3.756867 2.555781 2.127550 1.074234 9 C 3.146750 4.036423 3.447450 2.676791 2.020718 10 H 4.036232 4.999732 4.163962 3.479208 2.456842 11 H 3.448288 4.165149 4.022632 2.777036 2.392522 12 C 2.676776 3.479143 2.776221 2.878933 2.677091 13 C 2.021201 2.457216 2.392710 2.676946 3.147111 14 H 3.199223 4.042179 2.920677 3.573687 3.199798 15 H 2.456878 2.630468 2.545435 3.479021 4.036608 16 H 2.392349 2.545236 3.106560 2.776288 3.447839 6 7 8 9 10 6 H 0.000000 7 H 2.437354 0.000000 8 H 3.056567 1.801592 0.000000 9 C 3.199694 2.457125 2.391906 0.000000 10 H 4.042806 2.631243 2.544525 1.075987 0.000000 11 H 2.922083 2.545506 3.106323 1.074229 1.801560 12 C 3.573934 3.479673 2.776787 1.389398 2.130388 13 C 3.199609 4.036602 3.448428 2.412236 3.378406 14 H 4.423901 4.043161 2.921602 2.121449 2.437802 15 H 4.042272 4.999953 4.165205 3.378590 4.251865 16 H 2.921027 4.164402 4.022798 2.705530 3.756773 11 12 13 14 15 11 H 0.000000 12 C 2.127400 0.000000 13 C 2.705331 1.389111 0.000000 14 H 3.056531 1.075852 2.121165 0.000000 15 H 3.756632 2.130355 1.075986 2.437750 0.000000 16 H 2.555876 2.127526 1.074239 3.056640 1.801535 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.975463 1.207462 -0.257061 2 1 0 1.297198 2.127801 0.198122 3 1 0 0.820627 1.278507 -1.317730 4 6 0 1.412359 0.002218 0.277764 5 6 0 0.979103 -1.204777 -0.256589 6 1 0 1.804221 0.002961 1.279708 7 1 0 1.303870 -2.123747 0.199218 8 1 0 0.824495 -1.277271 -1.317164 9 6 0 -0.975344 -1.207590 0.256664 10 1 0 -1.297064 -2.127717 -0.198981 11 1 0 -0.821253 -1.279239 1.317366 12 6 0 -1.412443 -0.001919 -0.277870 13 6 0 -0.979249 1.204643 0.257088 14 1 0 -1.803965 -0.002292 -1.279952 15 1 0 -1.303239 2.124143 -0.198208 16 1 0 -0.824221 1.276636 1.317642 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907027 4.0332249 2.4716094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7568896250 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\sl4911\Year 3\Phy Comp\Chair amd Boat TS\Chair_TS_ Opt_HF.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322182 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.19D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.83D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.89D-08 6.79D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 1.54D-09 1.31D-05. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-10 3.37D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.56D-12 5.32D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.31D-14 8.11D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-02 1.03D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 1.84D-03 1.46D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.16D-05 8.33D-04. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 5.83D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.21D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.19D-12 3.91D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.36D-14 1.88D-08. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 301 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17061 -11.16999 -11.16991 -11.16970 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95519 -0.87201 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63085 -0.60685 Alpha occ. eigenvalues -- -0.57226 -0.52889 -0.50794 -0.50748 -0.50302 Alpha occ. eigenvalues -- -0.47905 -0.33691 -0.28113 Alpha virt. eigenvalues -- 0.14430 0.20660 0.28001 0.28797 0.30967 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34099 0.37757 0.38020 Alpha virt. eigenvalues -- 0.38457 0.38825 0.41869 0.53042 0.53980 Alpha virt. eigenvalues -- 0.57321 0.57361 0.88009 0.88843 0.89370 Alpha virt. eigenvalues -- 0.93600 0.97938 0.98264 1.06953 1.07134 Alpha virt. eigenvalues -- 1.07493 1.09151 1.12136 1.14676 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28955 1.29577 1.31548 1.33184 Alpha virt. eigenvalues -- 1.34294 1.38372 1.40633 1.41960 1.43376 Alpha virt. eigenvalues -- 1.45995 1.48871 1.61264 1.62793 1.67677 Alpha virt. eigenvalues -- 1.77717 1.95804 2.00062 2.28246 2.30804 Alpha virt. eigenvalues -- 2.75435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373168 0.387662 0.397126 0.438625 -0.112853 -0.042357 2 H 0.387662 0.471688 -0.024050 -0.044484 0.003384 -0.002374 3 H 0.397126 -0.024050 0.474330 -0.049773 0.000557 0.002274 4 C 0.438625 -0.044484 -0.049773 5.303687 0.438326 0.407691 5 C -0.112853 0.003384 0.000557 0.438326 5.372946 -0.042357 6 H -0.042357 -0.002374 0.002274 0.407691 -0.042357 0.468660 7 H 0.003385 -0.000062 -0.000041 -0.044494 0.387656 -0.002375 8 H 0.000564 -0.000042 0.001854 -0.049698 0.397088 0.002271 9 C -0.018481 0.000187 0.000461 -0.055790 0.093546 0.000217 10 H 0.000187 0.000000 -0.000011 0.001084 -0.010582 -0.000016 11 H 0.000461 -0.000011 -0.000005 -0.006373 -0.020976 0.000397 12 C -0.055790 0.001082 -0.006391 -0.052646 -0.055754 0.000011 13 C 0.093000 -0.010540 -0.020956 -0.055738 -0.018458 0.000215 14 H 0.000214 -0.000016 0.000399 0.000010 0.000219 0.000004 15 H -0.010549 -0.000293 -0.000563 0.001082 0.000187 -0.000016 16 H -0.020973 -0.000562 0.000958 -0.006389 0.000461 0.000398 7 8 9 10 11 12 1 C 0.003385 0.000564 -0.018481 0.000187 0.000461 -0.055790 2 H -0.000062 -0.000042 0.000187 0.000000 -0.000011 0.001082 3 H -0.000041 0.001854 0.000461 -0.000011 -0.000005 -0.006391 4 C -0.044494 -0.049698 -0.055790 0.001084 -0.006373 -0.052646 5 C 0.387656 0.397088 0.093546 -0.010582 -0.020976 -0.055754 6 H -0.002375 0.002271 0.000217 -0.000016 0.000397 0.000011 7 H 0.471752 -0.024058 -0.010559 -0.000291 -0.000563 0.001083 8 H -0.024058 0.474324 -0.021015 -0.000565 0.000959 -0.006379 9 C -0.010559 -0.021015 5.373001 0.387638 0.397079 0.438347 10 H -0.000291 -0.000565 0.387638 0.471764 -0.024063 -0.044464 11 H -0.000563 0.000959 0.397079 -0.024063 0.474354 -0.049729 12 C 0.001083 -0.006379 0.438347 -0.044464 -0.049729 5.303635 13 C 0.000187 0.000461 -0.112879 0.003385 0.000559 0.438699 14 H -0.000016 0.000398 -0.042333 -0.002373 0.002271 0.407686 15 H 0.000000 -0.000011 0.003383 -0.000062 -0.000041 -0.044464 16 H -0.000011 -0.000005 0.000560 -0.000041 0.001853 -0.049694 13 14 15 16 1 C 0.093000 0.000214 -0.010549 -0.020973 2 H -0.010540 -0.000016 -0.000293 -0.000562 3 H -0.020956 0.000399 -0.000563 0.000958 4 C -0.055738 0.000010 0.001082 -0.006389 5 C -0.018458 0.000219 0.000187 0.000461 6 H 0.000215 0.000004 -0.000016 0.000398 7 H 0.000187 -0.000016 0.000000 -0.000011 8 H 0.000461 0.000398 -0.000011 -0.000005 9 C -0.112879 -0.042333 0.003383 0.000560 10 H 0.003385 -0.002373 -0.000062 -0.000041 11 H 0.000559 0.002271 -0.000041 0.001853 12 C 0.438699 0.407686 -0.044464 -0.049694 13 C 5.372971 -0.042365 0.387644 0.397103 14 H -0.042365 0.468653 -0.002371 0.002271 15 H 0.387644 -0.002371 0.471692 -0.024070 16 H 0.397103 0.002271 -0.024070 0.474282 Mulliken charges: 1 1 C -0.433389 2 H 0.218431 3 H 0.223831 4 C -0.225120 5 C -0.433389 6 H 0.207358 7 H 0.218409 8 H 0.223854 9 C -0.433360 10 H 0.218410 11 H 0.223826 12 C -0.225233 13 C -0.433290 14 H 0.207350 15 H 0.218453 16 H 0.223859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008872 4 C -0.017762 5 C 0.008873 9 C 0.008876 12 C -0.017882 13 C 0.009023 APT charges: 1 1 C 0.083853 2 H 0.018088 3 H -0.009662 4 C -0.212085 5 C 0.083985 6 H 0.027430 7 H 0.017949 8 H -0.009656 9 C 0.084101 10 H 0.017929 11 H -0.009704 12 C -0.212250 13 C 0.084090 14 H 0.027466 15 H 0.018082 16 H -0.009615 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092279 4 C -0.184655 5 C 0.092277 9 C 0.092326 12 C -0.184784 13 C 0.092558 Electronic spatial extent (au): = 569.8948 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0008 Y= 0.0009 Z= 0.0002 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3812 YY= -35.6396 ZZ= -36.8742 XY= -0.0133 XZ= 2.0273 YZ= 0.0042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4162 YY= 3.3254 ZZ= 2.0908 XY= -0.0133 XZ= 2.0273 YZ= 0.0042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0093 YYY= 0.0102 ZZZ= -0.0003 XYY= 0.0012 XXY= -0.0029 XXZ= 0.0024 XZZ= -0.0008 YZZ= -0.0006 YYZ= 0.0011 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6897 YYYY= -308.1767 ZZZZ= -86.5066 XXXY= -0.0917 XXXZ= 13.2412 YYYX= -0.0284 YYYZ= 0.0232 ZZZX= 2.6618 ZZZY= 0.0064 XXYY= -111.5063 XXZZ= -73.4701 YYZZ= -68.8221 XXYZ= 0.0050 YYXZ= 4.0310 ZZXY= -0.0020 N-N= 2.317568896250D+02 E-N=-1.001854604447D+03 KE= 2.312266827600D+02 Exact polarizability: 64.143 -0.013 70.951 5.787 0.010 49.770 Approx polarizability: 63.839 -0.012 69.207 7.388 0.014 45.881 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8596 -3.4666 -1.7094 0.0003 0.0006 0.0009 Low frequencies --- 5.0561 209.5589 395.9442 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0262951 2.5520021 0.4530721 Diagonal vibrational hyperpolarizability: 0.0179485 -0.0955422 0.0094140 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8596 209.5588 395.9442 Red. masses -- 9.8862 2.2195 6.7676 Frc consts -- 3.8961 0.0574 0.6251 IR Inten -- 5.8099 1.5783 0.0000 Raman Activ -- 0.0008 0.0000 17.0206 Depolar (P) -- 0.2509 0.6228 0.3812 Depolar (U) -- 0.4012 0.7675 0.5520 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 2 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 3 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 4 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 5 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 6 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.04 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 10 1 0.00 0.02 0.04 0.02 -0.05 0.33 -0.24 -0.01 0.02 11 1 -0.20 -0.05 0.05 0.16 0.20 0.15 -0.16 0.02 0.01 12 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 13 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 14 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 15 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 16 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 4 5 6 A A A Frequencies -- 419.1319 422.1680 497.2193 Red. masses -- 4.3762 1.9980 1.8040 Frc consts -- 0.4529 0.2098 0.2628 IR Inten -- 0.0007 6.3597 0.0000 Raman Activ -- 17.2507 0.0010 3.8809 Depolar (P) -- 0.7500 0.7499 0.5436 Depolar (U) -- 0.8571 0.8571 0.7044 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 2 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.03 -0.28 3 1 0.26 0.23 -0.05 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 8 1 -0.25 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 9 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 10 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 11 1 -0.25 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 16 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 7 8 9 A A A Frequencies -- 528.0727 574.7348 876.2828 Red. masses -- 1.5780 2.6370 1.6018 Frc consts -- 0.2593 0.5132 0.7247 IR Inten -- 1.2863 0.0000 170.8550 Raman Activ -- 0.0000 36.1554 0.0239 Depolar (P) -- 0.7373 0.7494 0.7268 Depolar (U) -- 0.8488 0.8567 0.8418 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.03 0.01 2 1 0.00 -0.03 0.24 -0.06 0.01 -0.02 0.38 -0.03 -0.12 3 1 0.19 0.27 -0.01 -0.11 -0.11 0.09 -0.15 -0.04 0.03 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.03 0.01 6 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.35 0.00 -0.19 7 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.38 0.03 -0.12 8 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.15 0.03 0.03 9 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 10 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.34 -0.03 -0.11 11 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.13 -0.03 0.03 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.14 0.00 0.01 13 6 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 14 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.31 0.00 -0.17 15 1 0.00 0.03 0.24 0.06 0.01 0.02 0.34 0.03 -0.11 16 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.13 0.03 0.03 10 11 12 A A A Frequencies -- 876.7526 905.1614 909.7240 Red. masses -- 1.3917 1.1814 1.1446 Frc consts -- 0.6303 0.5703 0.5581 IR Inten -- 0.4170 30.0565 0.0013 Raman Activ -- 9.7296 0.0001 0.7386 Depolar (P) -- 0.7229 0.5433 0.7500 Depolar (U) -- 0.8392 0.7041 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 2 1 -0.29 -0.02 0.15 -0.42 0.02 0.17 0.20 0.11 -0.25 3 1 0.13 0.06 -0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 4 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 5 6 0.00 0.03 -0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 6 1 -0.40 0.00 0.15 0.00 0.11 0.00 0.00 -0.06 0.00 7 1 -0.29 0.02 0.15 0.42 0.02 -0.17 -0.20 0.11 0.25 8 1 0.13 -0.06 -0.04 0.18 0.03 -0.05 0.29 -0.19 -0.07 9 6 0.01 0.04 0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 10 1 0.32 0.02 -0.16 -0.42 0.02 0.17 -0.21 -0.11 0.26 11 1 -0.14 -0.06 0.04 -0.18 0.03 0.05 0.29 0.20 -0.07 12 6 -0.12 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 13 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 14 1 0.43 0.00 -0.17 0.00 0.11 0.00 0.00 0.06 0.00 15 1 0.32 -0.02 -0.16 0.42 0.02 -0.16 0.21 -0.11 -0.26 16 1 -0.14 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 13 14 15 A A A Frequencies -- 1019.1639 1087.2909 1097.2555 Red. masses -- 1.2970 1.9452 1.2734 Frc consts -- 0.7937 1.3549 0.9033 IR Inten -- 3.5007 0.0004 38.4425 Raman Activ -- 0.0000 36.1648 0.0006 Depolar (P) -- 0.5228 0.1283 0.2303 Depolar (U) -- 0.6866 0.2274 0.3744 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 2 1 0.02 0.15 -0.23 -0.14 -0.22 0.28 0.11 0.14 -0.21 3 1 -0.24 -0.29 0.10 -0.03 0.09 0.01 -0.24 -0.08 0.05 4 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 6 0.00 0.01 -0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 6 1 0.00 -0.20 0.00 0.33 0.00 -0.18 -0.42 0.00 0.16 7 1 -0.02 0.15 0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 8 1 0.24 -0.29 -0.10 -0.03 -0.09 0.01 -0.25 0.08 0.05 9 6 0.00 0.01 0.08 -0.03 0.12 0.02 0.01 0.06 0.02 10 1 0.01 0.15 -0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 11 1 -0.24 -0.29 0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 6 0.00 0.01 -0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 -0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 0.11 -0.14 -0.20 16 1 0.24 -0.29 -0.10 0.02 0.09 -0.01 -0.24 0.08 0.05 16 17 18 A A A Frequencies -- 1107.3247 1135.3711 1137.1358 Red. masses -- 1.0525 1.7017 1.0261 Frc consts -- 0.7604 1.2924 0.7818 IR Inten -- 0.0012 4.2589 2.7733 Raman Activ -- 3.5506 0.0001 0.0000 Depolar (P) -- 0.7500 0.5538 0.7280 Depolar (U) -- 0.8571 0.7128 0.8426 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 2 1 -0.26 0.16 -0.10 -0.32 0.27 -0.10 -0.23 0.12 -0.06 3 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 4 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 5 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 -0.02 0.01 0.01 6 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 7 1 0.25 0.16 0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 8 1 -0.22 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 9 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 10 1 0.26 -0.16 0.10 -0.32 0.27 -0.10 -0.23 0.12 -0.05 11 1 -0.23 0.25 0.02 0.05 -0.02 -0.04 0.35 -0.18 -0.08 12 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 0.24 0.12 0.06 16 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 19 20 21 A A A Frequencies -- 1164.8138 1221.8886 1247.1439 Red. masses -- 1.2572 1.1707 1.2331 Frc consts -- 1.0050 1.0298 1.1300 IR Inten -- 0.0001 0.0000 0.0002 Raman Activ -- 20.9164 12.4508 7.7153 Depolar (P) -- 0.6622 0.0852 0.7500 Depolar (U) -- 0.7968 0.1571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 2 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 -0.34 0.06 0.09 3 1 0.16 0.00 -0.01 0.43 0.03 -0.12 -0.33 0.05 0.05 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 6 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 7 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.07 -0.09 8 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 9 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 10 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 11 1 -0.16 0.00 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 16 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1266.9439 1367.8145 1391.5450 Red. masses -- 1.3422 1.4597 1.8731 Frc consts -- 1.2694 1.6090 2.1370 IR Inten -- 6.2593 2.9126 0.0002 Raman Activ -- 0.0002 0.0009 23.8502 Depolar (P) -- 0.6385 0.4676 0.2099 Depolar (U) -- 0.7793 0.6373 0.3470 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 2 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 3 1 -0.40 0.08 0.06 0.19 -0.19 0.02 -0.19 0.39 -0.03 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 7 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 -0.40 -0.08 0.07 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 10 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 11 1 -0.40 0.08 0.06 0.20 -0.19 0.02 0.19 -0.39 0.03 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 16 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.8519 1414.3848 1575.2073 Red. masses -- 1.3664 1.9599 1.4006 Frc consts -- 1.6048 2.3100 2.0476 IR Inten -- 0.0034 1.1730 4.9075 Raman Activ -- 26.0585 0.0782 0.0001 Depolar (P) -- 0.7500 0.7473 0.2359 Depolar (U) -- 0.8571 0.8554 0.3817 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 2 1 -0.03 -0.04 0.06 0.21 -0.09 0.00 0.12 -0.19 0.21 3 1 0.07 -0.18 0.04 -0.12 0.39 -0.05 0.00 -0.14 -0.03 4 6 0.00 0.07 0.01 0.07 0.00 0.15 0.00 0.12 0.00 5 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.07 0.02 -0.01 0.02 6 1 0.00 0.62 0.01 0.03 -0.04 0.17 0.00 -0.50 0.00 7 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 -0.08 -0.21 -0.04 -0.11 -0.37 -0.04 0.00 -0.14 0.03 9 6 -0.03 0.05 -0.05 -0.04 0.02 -0.07 -0.02 -0.01 -0.02 10 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 11 1 -0.08 0.21 -0.04 -0.11 0.36 -0.04 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.01 0.07 0.00 0.15 0.00 0.12 0.00 13 6 0.03 0.04 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.61 0.01 0.03 0.04 0.17 0.00 -0.50 0.00 15 1 -0.03 0.03 0.06 0.21 0.09 0.00 -0.12 -0.19 -0.21 16 1 0.07 0.18 0.04 -0.12 -0.39 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.8906 1677.6895 1679.4440 Red. masses -- 1.2439 1.4322 1.2235 Frc consts -- 1.8901 2.3751 2.0331 IR Inten -- 0.0000 0.2033 11.4996 Raman Activ -- 18.3368 0.0179 0.0003 Depolar (P) -- 0.7500 0.7497 0.7434 Depolar (U) -- 0.8571 0.8569 0.8528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 2 1 -0.07 0.19 -0.29 0.01 0.08 -0.28 -0.07 0.15 -0.32 3 1 0.08 0.26 0.02 0.10 0.34 0.03 0.07 0.32 0.04 4 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 6 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 7 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.33 8 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.08 -0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 10 1 0.07 -0.19 0.29 0.01 0.09 -0.31 -0.07 0.15 -0.31 11 1 -0.08 -0.26 -0.02 0.11 0.36 0.03 0.07 0.32 0.04 12 6 0.00 0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 13 6 0.00 0.00 0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 14 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.07 -0.19 -0.29 -0.01 0.07 0.27 -0.07 -0.15 -0.32 16 1 0.08 -0.26 0.02 -0.10 0.32 -0.03 0.08 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.6881 1732.1085 3299.2358 Red. masses -- 1.2190 2.5183 1.0604 Frc consts -- 2.0287 4.4515 6.8008 IR Inten -- 0.0003 0.0001 18.9990 Raman Activ -- 18.7152 3.3795 0.0527 Depolar (P) -- 0.7469 0.7500 0.7083 Depolar (U) -- 0.8551 0.8571 0.8292 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.04 0.02 -0.12 0.03 0.00 -0.03 0.01 2 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.33 0.17 3 1 -0.08 -0.33 -0.05 0.04 0.32 0.06 -0.05 0.01 -0.27 4 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 6 -0.01 -0.05 -0.03 -0.02 -0.12 -0.03 0.00 0.03 0.01 6 1 0.02 0.01 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 7 1 0.06 0.15 0.32 0.03 0.02 0.22 0.11 -0.31 0.16 8 1 -0.07 0.31 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.24 9 6 0.01 -0.05 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 10 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.10 0.31 0.16 11 1 0.07 0.31 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.24 12 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 6 0.01 0.06 0.04 0.02 0.12 0.03 0.00 0.03 0.01 14 1 -0.02 0.01 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 15 1 -0.06 -0.15 -0.34 -0.03 -0.02 -0.22 0.11 -0.33 0.17 16 1 0.08 -0.33 0.05 0.04 -0.32 0.06 -0.05 -0.01 -0.26 34 35 36 A A A Frequencies -- 3299.7207 3304.0316 3306.0816 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8396 6.8075 IR Inten -- 0.0214 0.0022 42.0672 Raman Activ -- 48.4244 148.7867 0.0108 Depolar (P) -- 0.7499 0.2692 0.5038 Depolar (U) -- 0.8571 0.4242 0.6700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 2 1 0.11 0.31 0.16 -0.10 -0.29 -0.15 -0.11 -0.30 -0.16 3 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 0.05 -0.01 0.33 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 6 1 0.00 0.00 0.01 0.14 0.00 0.36 0.00 0.00 -0.01 7 1 -0.11 0.33 -0.17 -0.10 0.29 -0.15 0.11 -0.31 0.16 8 1 0.05 0.01 0.33 0.04 0.01 0.23 -0.06 -0.02 -0.33 9 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 10 1 -0.11 -0.33 -0.17 0.10 0.29 0.15 -0.11 -0.31 -0.16 11 1 0.05 -0.01 0.33 -0.04 0.01 -0.23 0.06 -0.02 0.34 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 6 0.00 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.02 14 1 0.00 0.00 0.01 -0.14 0.00 -0.36 0.00 0.00 0.00 15 1 0.10 -0.31 0.16 0.10 -0.30 0.15 0.11 -0.31 0.16 16 1 -0.05 -0.01 -0.31 -0.04 -0.01 -0.23 -0.06 -0.02 -0.33 37 38 39 A A A Frequencies -- 3316.9002 3319.4822 3372.5834 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0350 7.4698 IR Inten -- 26.5678 0.0012 6.2578 Raman Activ -- 0.0086 320.0891 0.0076 Depolar (P) -- 0.2480 0.1414 0.5134 Depolar (U) -- 0.3975 0.2478 0.6785 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 2 1 0.02 0.07 0.04 0.04 0.12 0.06 0.10 0.29 0.14 3 1 -0.04 0.01 -0.21 -0.04 0.01 -0.26 0.06 -0.03 0.36 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 5 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 -0.02 0.04 6 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 7 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 8 1 -0.04 -0.01 -0.22 -0.04 -0.02 -0.26 -0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 10 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 11 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.57 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 16 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 -0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3378.2085 3378.5626 3383.0756 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4944 7.4893 7.5000 IR Inten -- 0.0005 0.0054 43.2062 Raman Activ -- 124.8279 93.2413 0.0140 Depolar (P) -- 0.6431 0.7499 0.7483 Depolar (U) -- 0.7828 0.8571 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 2 1 0.10 0.29 0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 3 1 0.06 -0.03 0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 7 1 0.09 -0.28 0.14 -0.10 0.28 -0.13 -0.09 0.27 -0.13 8 1 0.06 0.03 0.34 -0.06 -0.03 -0.38 -0.06 -0.03 -0.37 9 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 10 1 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 -0.09 -0.27 -0.13 11 1 -0.06 0.03 -0.36 -0.05 0.03 -0.36 -0.06 0.03 -0.37 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 15 1 -0.09 0.28 -0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 16 1 -0.06 -0.03 -0.34 0.06 0.03 0.39 -0.06 -0.03 -0.36 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.12962 447.46852 730.18869 X 0.99990 -0.00088 0.01383 Y 0.00088 1.00000 0.00002 Z -0.01383 -0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19356 0.11862 Rotational constants (GHZ): 4.59070 4.03322 2.47161 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.6 (Joules/Mol) 95.77214 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.51 569.67 603.04 607.40 715.39 (Kelvin) 759.78 826.91 1260.77 1261.45 1302.32 1308.89 1466.35 1564.37 1578.70 1593.19 1633.54 1636.08 1675.91 1758.02 1794.36 1822.85 1967.98 2002.12 2031.34 2034.98 2266.37 2310.52 2413.82 2416.34 2418.13 2492.11 4746.86 4747.56 4753.76 4756.71 4772.27 4775.99 4852.39 4860.48 4860.99 4867.49 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813539D-57 -57.089622 -131.453712 Total V=0 0.129349D+14 13.111763 30.190950 Vib (Bot) 0.216954D-69 -69.663632 -160.406441 Vib (Bot) 1 0.947950D+00 -0.023214 -0.053453 Vib (Bot) 2 0.451488D+00 -0.345354 -0.795207 Vib (Bot) 3 0.419214D+00 -0.377564 -0.869374 Vib (Bot) 4 0.415233D+00 -0.381708 -0.878915 Vib (Bot) 5 0.331359D+00 -0.479701 -1.104551 Vib (Bot) 6 0.303397D+00 -0.517988 -1.192712 Vib (Bot) 7 0.266531D+00 -0.574252 -1.322263 Vib (V=0) 0.344947D+01 0.537752 1.238221 Vib (V=0) 1 0.157173D+01 0.196379 0.452178 Vib (V=0) 2 0.117368D+01 0.069549 0.160142 Vib (V=0) 3 0.115249D+01 0.061636 0.141923 Vib (V=0) 4 0.114994D+01 0.060674 0.139707 Vib (V=0) 5 0.109983D+01 0.041327 0.095158 Vib (V=0) 6 0.108485D+01 0.035370 0.081442 Vib (V=0) 7 0.106660D+01 0.028003 0.064479 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128296D+06 5.108213 11.762095 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026340 -0.000004947 0.000016397 2 1 0.000034924 0.000005252 0.000016543 3 1 0.000004219 -0.000032144 -0.000032269 4 6 0.000099921 -0.000009769 0.000007360 5 6 -0.000223200 0.000037253 -0.000039008 6 1 -0.000008654 -0.000000961 -0.000001539 7 1 0.000033211 0.000002623 0.000020566 8 1 0.000076190 -0.000018769 -0.000003112 9 6 0.000122197 -0.000030946 0.000064671 10 1 -0.000048786 -0.000011049 -0.000011620 11 1 -0.000021441 0.000003531 -0.000004444 12 6 -0.000043809 0.000039307 -0.000090959 13 6 0.000061330 -0.000046469 0.000050663 14 1 0.000004539 0.000003931 -0.000007774 15 1 -0.000067105 0.000028647 0.000000277 16 1 -0.000049878 0.000034509 0.000014249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223200 RMS 0.000051633 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000069956 RMS 0.000025710 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 --- -0.09416 0.00520 0.00874 0.01245 0.01507 Eigenvalues --- 0.01684 0.01976 0.02170 0.02372 0.02812 Eigenvalues --- 0.02956 0.03352 0.03710 0.04137 0.04668 Eigenvalues --- 0.05328 0.06708 0.06829 0.08052 0.09135 Eigenvalues --- 0.10539 0.11806 0.11976 0.13420 0.14619 Eigenvalues --- 0.16638 0.17446 0.21169 0.28708 0.33382 Eigenvalues --- 0.36610 0.38821 0.38933 0.39223 0.39273 Eigenvalues --- 0.39394 0.39602 0.39797 0.41245 0.46214 Eigenvalues --- 0.47900 0.54387 Eigenvectors required to have negative eigenvalues: R9 D43 D5 R16 D17 1 0.39192 -0.20679 -0.20018 0.19616 0.18879 R3 D37 R4 D2 R5 1 0.18793 0.17769 -0.17298 0.17209 -0.16848 Angle between quadratic step and forces= 67.43 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039247 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R2 2.03006 -0.00003 0.00000 -0.00004 -0.00004 2.03002 R3 2.62497 0.00001 0.00000 0.00037 0.00037 2.62534 R4 5.24630 0.00007 0.00000 0.00123 0.00123 5.24753 R5 2.62535 0.00004 0.00000 -0.00001 -0.00001 2.62534 R6 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R7 2.03331 0.00000 0.00000 0.00002 0.00002 2.03333 R8 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R9 3.81860 -0.00002 0.00000 -0.00054 -0.00054 3.81806 R10 4.52005 -0.00002 0.00000 0.00065 0.00065 4.52070 R11 4.80846 0.00000 0.00000 0.00215 0.00215 4.81061 R12 5.24737 0.00001 0.00000 0.00016 0.00016 5.24753 R13 2.03332 -0.00001 0.00000 0.00001 0.00001 2.03333 R14 2.03000 0.00000 0.00000 0.00002 0.00002 2.03002 R15 2.62558 -0.00003 0.00000 -0.00024 -0.00024 2.62534 R16 2.62504 -0.00005 0.00000 0.00030 0.00030 2.62534 R17 2.03307 -0.00001 0.00000 0.00000 0.00000 2.03306 R18 2.03332 -0.00001 0.00000 0.00001 0.00001 2.03333 R19 2.03002 -0.00002 0.00000 0.00000 0.00000 2.03002 A1 1.98692 -0.00001 0.00000 -0.00041 -0.00041 1.98651 A2 2.07742 0.00000 0.00000 -0.00034 -0.00034 2.07707 A3 2.07472 0.00001 0.00000 0.00003 0.00002 2.07474 A4 1.28243 0.00006 0.00000 -0.00058 -0.00058 1.28185 A5 2.10324 -0.00001 0.00000 -0.00010 -0.00010 2.10314 A6 2.06296 0.00000 0.00000 -0.00013 -0.00013 2.06283 A7 2.06280 0.00001 0.00000 0.00003 0.00003 2.06283 A8 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A9 2.07516 -0.00003 0.00000 -0.00042 -0.00042 2.07474 A10 1.77741 0.00005 0.00000 0.00021 0.00021 1.77762 A11 1.98672 0.00000 0.00000 -0.00021 -0.00021 1.98651 A12 1.75498 0.00001 0.00000 0.00030 0.00030 1.75528 A13 1.27521 0.00000 0.00000 -0.00070 -0.00070 1.27451 A14 1.28224 0.00000 0.00000 -0.00038 -0.00038 1.28185 A15 0.81942 -0.00001 0.00000 -0.00025 -0.00025 0.81917 A16 1.75466 0.00001 0.00000 0.00063 0.00063 1.75528 A17 1.68318 0.00001 0.00000 -0.00002 -0.00002 1.68316 A18 1.77762 0.00003 0.00000 0.00000 0.00000 1.77762 A19 2.14101 0.00001 0.00000 -0.00010 -0.00010 2.14092 A20 1.98667 0.00000 0.00000 -0.00016 -0.00016 1.98651 A21 2.07726 -0.00002 0.00000 -0.00018 -0.00018 2.07707 A22 2.07474 -0.00001 0.00000 0.00000 0.00000 2.07474 A23 0.95656 -0.00001 0.00000 -0.00005 -0.00005 0.95651 A24 1.86636 -0.00002 0.00000 0.00004 0.00004 1.86640 A25 1.03887 0.00004 0.00000 -0.00074 -0.00074 1.03813 A26 1.51477 0.00000 0.00000 0.00043 0.00043 1.51520 A27 1.86696 0.00004 0.00000 -0.00055 -0.00055 1.86640 A28 1.51516 0.00000 0.00000 0.00004 0.00004 1.51520 A29 2.10303 0.00003 0.00000 0.00011 0.00011 2.10314 A30 2.06296 0.00000 0.00000 -0.00013 -0.00013 2.06283 A31 2.06291 -0.00002 0.00000 -0.00008 -0.00008 2.06283 A32 2.07762 -0.00005 0.00000 -0.00055 -0.00055 2.07707 A33 2.07535 -0.00005 0.00000 -0.00061 -0.00061 2.07474 A34 1.98661 0.00005 0.00000 -0.00010 -0.00010 1.98651 D1 -2.31116 -0.00003 0.00000 -0.00099 -0.00099 -2.31215 D2 1.38622 -0.00003 0.00000 0.00039 0.00039 1.38661 D3 3.10245 0.00002 0.00000 0.00024 0.00024 3.10268 D4 0.31468 0.00002 0.00000 0.00089 0.00089 0.31557 D5 -0.62381 0.00002 0.00000 -0.00123 -0.00123 -0.62503 D6 2.87161 0.00002 0.00000 -0.00058 -0.00058 2.87103 D7 -1.64637 0.00001 0.00000 -0.00002 -0.00002 -1.64639 D8 -1.11979 0.00001 0.00000 0.00024 0.00024 -1.11955 D9 0.90250 0.00006 0.00000 0.00031 0.00031 0.90281 D10 3.09462 0.00002 0.00000 0.00024 0.00024 3.09486 D11 -3.10249 -0.00002 0.00000 -0.00020 -0.00020 -3.10268 D12 0.62396 0.00004 0.00000 0.00108 0.00108 0.62503 D13 -1.19517 0.00002 0.00000 0.00030 0.00030 -1.19487 D14 -0.31469 -0.00003 0.00000 -0.00088 -0.00088 -0.31557 D15 -2.87143 0.00003 0.00000 0.00039 0.00039 -2.87103 D16 1.59263 0.00002 0.00000 -0.00039 -0.00039 1.59224 D17 -2.24394 -0.00005 0.00000 -0.00052 -0.00052 -2.24446 D18 -1.38597 -0.00006 0.00000 -0.00064 -0.00064 -1.38661 D19 1.45368 0.00001 0.00000 0.00062 0.00062 1.45430 D20 2.31164 0.00000 0.00000 0.00050 0.00050 2.31215 D21 3.10424 -0.00001 0.00000 0.00030 0.00030 3.10453 D22 -1.15866 -0.00001 0.00000 0.00026 0.00026 -1.15839 D23 0.95924 -0.00001 0.00000 0.00026 0.00026 0.95950 D24 -1.03407 0.00000 0.00000 0.00045 0.00045 -1.03362 D25 0.98622 0.00001 0.00000 0.00042 0.00042 0.98664 D26 3.10412 0.00001 0.00000 0.00041 0.00041 3.10453 D27 1.64605 0.00001 0.00000 0.00034 0.00034 1.64639 D28 1.11858 0.00003 0.00000 0.00097 0.00097 1.11955 D29 -3.09570 0.00001 0.00000 0.00084 0.00084 -3.09485 D30 3.07787 0.00000 0.00000 -0.00023 -0.00023 3.07764 D31 2.55040 0.00002 0.00000 0.00040 0.00040 2.55080 D32 -1.66387 0.00001 0.00000 0.00027 0.00027 -1.66360 D33 -0.07569 0.00000 0.00000 -0.00034 -0.00034 -0.07603 D34 -1.19536 -0.00003 0.00000 0.00048 0.00048 -1.19487 D35 1.59209 -0.00001 0.00000 0.00015 0.00015 1.59224 D36 -1.98281 -0.00002 0.00000 -0.00103 -0.00103 -1.98384 D37 -3.10248 -0.00005 0.00000 -0.00021 -0.00021 -3.10268 D38 -0.31502 -0.00003 0.00000 -0.00054 -0.00054 -0.31557 D39 1.74424 0.00002 0.00000 -0.00037 -0.00037 1.74388 D40 0.62457 -0.00001 0.00000 0.00046 0.00046 0.62503 D41 -2.87116 0.00001 0.00000 0.00013 0.00013 -2.87103 D42 1.48545 0.00006 0.00000 0.00120 0.00120 1.48665 D43 -2.23993 0.00000 0.00000 -0.00114 -0.00114 -2.24107 D44 1.98301 0.00002 0.00000 0.00083 0.00083 1.98384 D45 -1.74237 -0.00003 0.00000 -0.00151 -0.00151 -1.74388 D46 3.10190 0.00003 0.00000 0.00078 0.00078 3.10268 D47 -0.62348 -0.00002 0.00000 -0.00156 -0.00156 -0.62503 D48 0.31444 0.00001 0.00000 0.00113 0.00113 0.31557 D49 2.87225 -0.00004 0.00000 -0.00121 -0.00121 2.87103 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001206 0.001800 YES RMS Displacement 0.000393 0.001200 YES Predicted change in Energy=-2.959513D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3891 -DE/DX = 0.0 ! ! R4 R(3,12) 2.7762 -DE/DX = 0.0001 ! ! R5 R(4,5) 1.3893 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0758 -DE/DX = 0.0 ! ! R7 R(5,7) 1.076 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(5,9) 2.0207 -DE/DX = 0.0 ! ! R10 R(8,9) 2.3919 -DE/DX = 0.0 ! ! R11 R(8,10) 2.5445 -DE/DX = 0.0 ! ! R12 R(8,12) 2.7768 -DE/DX = 0.0 ! ! R13 R(9,10) 1.076 -DE/DX = 0.0 ! ! R14 R(9,11) 1.0742 -DE/DX = 0.0 ! ! R15 R(9,12) 1.3894 -DE/DX = 0.0 ! ! R16 R(12,13) 1.3891 -DE/DX = -0.0001 ! ! R17 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R18 R(13,15) 1.076 -DE/DX = 0.0 ! ! R19 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8421 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0273 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.8727 -DE/DX = 0.0 ! ! A4 A(1,3,12) 73.4777 -DE/DX = 0.0001 ! ! A5 A(1,4,5) 120.5069 -DE/DX = 0.0 ! ! A6 A(1,4,6) 118.199 -DE/DX = 0.0 ! ! A7 A(5,4,6) 118.1899 -DE/DX = 0.0 ! ! A8 A(4,5,7) 119.0093 -DE/DX = 0.0 ! ! A9 A(4,5,8) 118.8979 -DE/DX = 0.0 ! ! A10 A(4,5,9) 101.8381 -DE/DX = 0.0 ! ! A11 A(7,5,8) 113.8308 -DE/DX = 0.0 ! ! A12 A(7,5,9) 100.5532 -DE/DX = 0.0 ! ! A13 A(5,8,10) 73.0639 -DE/DX = 0.0 ! ! A14 A(5,8,12) 73.4667 -DE/DX = 0.0 ! ! A15 A(10,8,12) 46.9493 -DE/DX = 0.0 ! ! A16 A(5,9,10) 100.5344 -DE/DX = 0.0 ! ! A17 A(5,9,11) 96.4393 -DE/DX = 0.0 ! ! A18 A(5,9,12) 101.8502 -DE/DX = 0.0 ! ! A19 A(8,9,11) 122.6711 -DE/DX = 0.0 ! ! A20 A(10,9,11) 113.8277 -DE/DX = 0.0 ! ! A21 A(10,9,12) 119.018 -DE/DX = 0.0 ! ! A22 A(11,9,12) 118.8739 -DE/DX = 0.0 ! ! A23 A(3,12,8) 54.8067 -DE/DX = 0.0 ! ! A24 A(3,12,9) 106.9345 -DE/DX = 0.0 ! ! A25 A(3,12,13) 59.5229 -DE/DX = 0.0 ! ! A26 A(3,12,14) 86.7899 -DE/DX = 0.0 ! ! A27 A(8,12,13) 106.9687 -DE/DX = 0.0 ! ! A28 A(8,12,14) 86.8123 -DE/DX = 0.0 ! ! A29 A(9,12,13) 120.4949 -DE/DX = 0.0 ! ! A30 A(9,12,14) 118.1986 -DE/DX = 0.0 ! ! A31 A(13,12,14) 118.1961 -DE/DX = 0.0 ! ! A32 A(12,13,15) 119.0391 -DE/DX = 0.0 ! ! A33 A(12,13,16) 118.9088 -DE/DX = 0.0 ! ! A34 A(15,13,16) 113.8244 -DE/DX = 0.0001 ! ! D1 D(2,1,3,12) -132.4196 -DE/DX = 0.0 ! ! D2 D(4,1,3,12) 79.4247 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 177.757 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) 18.0296 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) -35.7414 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 164.5311 -DE/DX = 0.0 ! ! D7 D(1,3,12,8) -94.3301 -DE/DX = 0.0 ! ! D8 D(1,3,12,9) -64.1594 -DE/DX = 0.0 ! ! D9 D(1,3,12,13) 51.7097 -DE/DX = 0.0001 ! ! D10 D(1,3,12,14) 177.3087 -DE/DX = 0.0 ! ! D11 D(1,4,5,7) -177.7594 -DE/DX = 0.0 ! ! D12 D(1,4,5,8) 35.7501 -DE/DX = 0.0 ! ! D13 D(1,4,5,9) -68.4782 -DE/DX = 0.0 ! ! D14 D(6,4,5,7) -18.0301 -DE/DX = 0.0 ! ! D15 D(6,4,5,8) -164.5207 -DE/DX = 0.0 ! ! D16 D(6,4,5,9) 91.251 -DE/DX = 0.0 ! ! D17 D(4,5,8,10) -128.5681 -DE/DX = 0.0 ! ! D18 D(4,5,8,12) -79.4103 -DE/DX = -0.0001 ! ! D19 D(7,5,8,10) 83.2896 -DE/DX = 0.0 ! ! D20 D(7,5,8,12) 132.4475 -DE/DX = 0.0 ! ! D21 D(4,5,9,10) 177.8598 -DE/DX = 0.0 ! ! D22 D(4,5,9,11) -66.386 -DE/DX = 0.0 ! ! D23 D(4,5,9,12) 54.9605 -DE/DX = 0.0 ! ! D24 D(7,5,9,10) -59.2477 -DE/DX = 0.0 ! ! D25 D(7,5,9,11) 56.5065 -DE/DX = 0.0 ! ! D26 D(7,5,9,12) 177.853 -DE/DX = 0.0 ! ! D27 D(5,8,12,3) 94.3115 -DE/DX = 0.0 ! ! D28 D(5,8,12,13) 64.0899 -DE/DX = 0.0 ! ! D29 D(5,8,12,14) -177.3704 -DE/DX = 0.0 ! ! D30 D(10,8,12,3) 176.349 -DE/DX = 0.0 ! ! D31 D(10,8,12,13) 146.1273 -DE/DX = 0.0 ! ! D32 D(10,8,12,14) -95.3329 -DE/DX = 0.0 ! ! D33 D(5,9,12,3) -4.3366 -DE/DX = 0.0 ! ! D34 D(5,9,12,13) -68.489 -DE/DX = 0.0 ! ! D35 D(5,9,12,14) 91.2203 -DE/DX = 0.0 ! ! D36 D(10,9,12,3) -113.6065 -DE/DX = 0.0 ! ! D37 D(10,9,12,13) -177.7589 -DE/DX = 0.0 ! ! D38 D(10,9,12,14) -18.0496 -DE/DX = 0.0 ! ! D39 D(11,9,12,3) 99.9378 -DE/DX = 0.0 ! ! D40 D(11,9,12,13) 35.7854 -DE/DX = 0.0 ! ! D41 D(11,9,12,14) -164.5053 -DE/DX = 0.0 ! ! D42 D(3,12,13,15) 85.1097 -DE/DX = 0.0001 ! ! D43 D(3,12,13,16) -128.3387 -DE/DX = 0.0 ! ! D44 D(8,12,13,15) 113.6181 -DE/DX = 0.0 ! ! D45 D(8,12,13,16) -99.8303 -DE/DX = 0.0 ! ! D46 D(9,12,13,15) 177.7259 -DE/DX = 0.0 ! ! D47 D(9,12,13,16) -35.7225 -DE/DX = 0.0 ! ! D48 D(14,12,13,15) 18.0161 -DE/DX = 0.0 ! ! D49 D(14,12,13,16) 164.5677 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-273|Freq|RHF|3-21G|C6H10|SL4911|26-Nov-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ch air_TS_ Opt_HF||0,1|C,-1.2773522026,-3.8800939601,0.4986285384|H,-1.02 94421186,-4.8176503769,0.0325197831|H,-1.2917636232,-3.9192281752,1.57 20823502|C,-0.9005087345,-2.6971671789,-0.1244282016|C,-1.2451038006,- 1.4691521445,0.4263132284|H,-0.6442671049,-2.7318735873,-1.1687390251| H,-0.9723848552,-0.5684003457,-0.0952315244|H,-1.2575933255,-1.3648268 561,1.4953961026|C,-3.2500009046,-1.4499181766,0.1746828555|H,-3.49783 74422,-0.5125621003,0.6412539682|H,-3.23632495,-1.4101706318,-0.898723 1684|C,-3.6270889189,-2.6332778328,0.7974909896|C,-3.282629618,-3.8608 748257,0.2461447809|H,-3.8829790037,-2.5989425363,1.8419042451|H,-3.55 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.00003725,0.00003901,0.00000865,0.00000096,0.00000154,-0.00003321,-0.0 0000262,-0.00002057,-0.00007619,0.00001877,0.00000311,-0.00012220,0.00 003095,-0.00006467,0.00004879,0.00001105,0.00001162,0.00002144,-0.0000 0353,0.00000444,0.00004381,-0.00003931,0.00009096,-0.00006133,0.000046 47,-0.00005066,-0.00000454,-0.00000393,0.00000777,0.00006711,-0.000028 65,-0.00000028,0.00004988,-0.00003451,-0.00001425|||@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 26 12:38:00 2013.