Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1556. 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 25-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transitio n state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEig en_HF321G.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; ---------------------------------------------- JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G ---------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.68647 -1.76772 1.95456 H -0.15917 -1.80261 2.61827 C 0.74815 -2.70546 0.93253 H -0.01918 -3.44329 0.80362 H 1.56904 -2.71889 0.24021 C 1.64532 -0.78796 2.17663 H 1.55126 -0.08628 2.98196 H 2.51104 -0.70557 1.54647 C 1.45593 -0.53252 -0.72234 H 2.22393 -0.52953 -1.47533 C 0.43684 -1.46825 -0.83879 H 0.41044 -2.16809 -1.65078 H -0.35681 -1.51747 -0.11694 C 1.54848 0.40038 0.30225 H 2.3569 1.10341 0.3466 H 0.81039 0.44452 1.08111 Add virtual bond connecting atoms C11 and H5 Dist= 3.78D+00. Add virtual bond connecting atoms H13 and C3 Dist= 3.65D+00. Add virtual bond connecting atoms C14 and H8 Dist= 3.63D+00. Add virtual bond connecting atoms H16 and C6 Dist= 3.49D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3888 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0723 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R6 R(3,13) 1.9323 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.0026 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R10 R(6,16) 1.8483 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.9229 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3884 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3888 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0723 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0723 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0739 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8567 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8437 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.2996 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4289 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1273 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 87.6591 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4438 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 87.0502 calculate D2E/DX2 analytically ! ! A9 A(5,3,13) 95.4318 calculate D2E/DX2 analytically ! ! A10 A(3,5,11) 84.6853 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 121.412 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 121.1226 calculate D2E/DX2 analytically ! ! A13 A(1,6,16) 93.6562 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 117.4653 calculate D2E/DX2 analytically ! ! A15 A(7,6,16) 88.2335 calculate D2E/DX2 analytically ! ! A16 A(8,6,16) 88.0058 calculate D2E/DX2 analytically ! ! A17 A(6,8,14) 91.1617 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 117.8567 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 117.8437 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 124.2996 calculate D2E/DX2 analytically ! ! A21 A(5,11,9) 87.7488 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 90.8211 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 91.5491 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 121.4289 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 121.1273 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 117.4438 calculate D2E/DX2 analytically ! ! A27 A(3,13,11) 88.318 calculate D2E/DX2 analytically ! ! A28 A(8,14,9) 97.1451 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 88.449 calculate D2E/DX2 analytically ! ! A30 A(8,14,16) 84.1693 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 121.412 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 121.1226 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 117.4653 calculate D2E/DX2 analytically ! ! A34 A(6,16,14) 95.2779 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.002 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -179.9648 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) 85.1024 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 179.9652 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0024 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,13) -94.9304 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 0.004 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 179.9651 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -90.1581 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -179.9632 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -0.0021 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,16) 89.8746 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) -89.8379 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,11) 90.1979 calculate D2E/DX2 analytically ! ! D15 D(13,3,5,11) 0.706 calculate D2E/DX2 analytically ! ! D16 D(1,3,13,11) 119.7408 calculate D2E/DX2 analytically ! ! D17 D(4,3,13,11) -118.6128 calculate D2E/DX2 analytically ! ! D18 D(5,3,13,11) -1.3114 calculate D2E/DX2 analytically ! ! D19 D(3,5,11,9) 119.8305 calculate D2E/DX2 analytically ! ! D20 D(3,5,11,12) -118.7478 calculate D2E/DX2 analytically ! ! D21 D(3,5,11,13) -1.265 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) 86.3964 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,14) -93.641 calculate D2E/DX2 analytically ! ! D24 D(16,6,8,14) -6.6712 calculate D2E/DX2 analytically ! ! D25 D(1,6,16,14) -109.01 calculate D2E/DX2 analytically ! ! D26 D(7,6,16,14) 129.6222 calculate D2E/DX2 analytically ! ! D27 D(8,6,16,14) 12.0552 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,9) -109.1317 calculate D2E/DX2 analytically ! ! D29 D(6,8,14,15) 129.3974 calculate D2E/DX2 analytically ! ! D30 D(6,8,14,16) 11.5871 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,5) 89.5845 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -0.002 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -179.9648 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,5) -90.4483 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 179.9652 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 0.0024 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,8) -92.5518 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 0.004 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 179.9651 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,8) 87.481 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -179.9632 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -0.0021 calculate D2E/DX2 analytically ! ! D43 D(5,11,13,3) 0.7003 calculate D2E/DX2 analytically ! ! D44 D(9,11,13,3) -87.605 calculate D2E/DX2 analytically ! ! D45 D(12,11,13,3) 92.4308 calculate D2E/DX2 analytically ! ! D46 D(8,14,16,6) -6.7293 calculate D2E/DX2 analytically ! ! D47 D(9,14,16,6) 88.1119 calculate D2E/DX2 analytically ! ! D48 D(15,14,16,6) -91.9255 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 0.686465 -1.767722 1.954565 2 1 0 -0.159173 -1.802611 2.618272 3 6 0 0.748147 -2.705458 0.932531 4 1 0 -0.019181 -3.443288 0.803618 5 1 0 1.569044 -2.718886 0.240207 6 6 0 1.645323 -0.787959 2.176625 7 1 0 1.551255 -0.086276 2.981960 8 1 0 2.511038 -0.705571 1.546470 9 6 0 1.455932 -0.532519 -0.722341 10 1 0 2.223933 -0.529534 -1.475332 11 6 0 0.436836 -1.468249 -0.838788 12 1 0 0.410443 -2.168089 -1.650780 13 1 0 -0.356811 -1.517473 -0.116939 14 6 0 1.548482 0.400379 0.302253 15 1 0 2.356904 1.103414 0.346601 16 1 0 0.810392 0.444523 1.081111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.388419 2.116622 0.000000 4 H 2.151776 2.450385 1.072289 0.000000 5 H 2.150043 3.079203 1.073948 1.834298 0.000000 6 C 1.388760 2.116785 2.455504 3.421476 2.735693 7 H 2.151897 2.450232 3.421295 4.298950 3.801074 8 H 2.150295 3.079331 2.735736 3.801175 2.578200 9 C 3.046904 3.921912 2.821564 3.602372 2.391547 10 H 3.957411 4.904846 3.565163 4.326099 2.857484 11 C 2.820429 3.523960 2.182928 2.608875 2.002553 12 H 3.637993 4.322366 2.660132 2.799067 2.285074 13 H 2.332848 2.757127 1.932260 2.161061 2.297796 14 C 2.858997 3.623975 3.268640 4.181233 3.119950 15 H 3.690437 4.464987 4.175993 5.150450 3.904103 16 H 2.381660 2.890075 3.154097 3.985005 3.360034 6 7 8 9 10 6 C 0.000000 7 H 1.072274 0.000000 8 H 1.073939 1.834486 0.000000 9 C 2.916354 3.732300 2.508126 0.000000 10 H 3.706530 4.529506 3.040510 1.075560 0.000000 11 C 3.319029 4.213063 3.251684 1.388419 2.116622 12 H 4.251908 5.205543 4.095591 2.151776 2.450385 13 H 3.130682 3.910527 3.413308 2.150042 3.079203 14 C 2.221440 2.723540 1.922944 1.388760 2.116785 15 H 2.726284 3.001591 2.176205 2.151897 2.450232 16 H 1.848316 2.108044 2.105105 2.150295 3.079331 11 12 13 14 15 11 C 0.000000 12 H 1.072289 0.000000 13 H 1.073948 1.834298 0.000000 14 C 2.455504 3.421476 2.735693 0.000000 15 H 3.421295 4.298950 3.801074 1.072274 0.000000 16 H 2.735736 3.801175 2.578200 1.073939 1.834486 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 -1.496252 -0.118545 -0.198634 2 1 0 -2.208333 -0.225196 -0.997631 3 6 0 -0.949780 -1.274748 0.341986 4 1 0 -1.224562 -2.245676 -0.020777 5 1 0 -0.234507 -1.229373 1.141793 6 6 0 -1.184311 1.166727 0.224951 7 1 0 -1.635441 2.028673 -0.225938 8 1 0 -0.480761 1.334096 1.018898 9 6 0 1.520858 0.078152 0.178171 10 1 0 2.291648 0.089014 0.928234 11 6 0 1.124530 -1.152873 -0.327011 12 1 0 1.568559 -2.066919 0.015280 13 1 0 0.359966 -1.224780 -1.077767 14 6 0 0.987854 1.296568 -0.221858 15 1 0 1.329571 2.221423 0.199619 16 1 0 0.216465 1.347054 -0.967349 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6589446 3.6229352 2.2377487 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3262893695 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4724370. 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) = -231.523041350 A.U. after 14 cycles NFock= 14 Conv=0.30D-08 -V/T= 2.0012 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=4700642. 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= 7.96D-02 1.40D-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= 5.44D-03 2.82D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 7.43D-05 2.15D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 4.73D-07 1.30D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-09 8.00D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 2.13D-11 7.50D-07. 31 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 8.41D-14 4.41D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 3.10D-16 2.78D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-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 -- -11.17563 -11.17437 -11.17080 -11.16920 -11.16501 Alpha occ. eigenvalues -- -11.16490 -1.10306 -1.03946 -0.96808 -0.87606 Alpha occ. eigenvalues -- -0.78906 -0.73650 -0.66690 -0.64741 -0.60821 Alpha occ. eigenvalues -- -0.60157 -0.54956 -0.53012 -0.52671 -0.51130 Alpha occ. eigenvalues -- -0.43437 -0.32665 -0.25106 Alpha virt. eigenvalues -- 0.11255 0.16864 0.27884 0.28274 0.31112 Alpha virt. eigenvalues -- 0.31495 0.32195 0.35230 0.36488 0.37662 Alpha virt. eigenvalues -- 0.38568 0.39121 0.40532 0.52634 0.54115 Alpha virt. eigenvalues -- 0.56657 0.60598 0.83380 0.90721 0.91756 Alpha virt. eigenvalues -- 0.93373 0.99163 1.01894 1.05796 1.05855 Alpha virt. eigenvalues -- 1.06393 1.06991 1.15538 1.17148 1.19579 Alpha virt. eigenvalues -- 1.20046 1.26412 1.29598 1.33659 1.33694 Alpha virt. eigenvalues -- 1.36641 1.36924 1.39476 1.40877 1.43362 Alpha virt. eigenvalues -- 1.47510 1.56502 1.67447 1.67924 1.68476 Alpha virt. eigenvalues -- 1.75231 1.88491 1.90555 2.14668 2.23993 Alpha virt. eigenvalues -- 2.25335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.305459 0.406276 0.413991 -0.046705 -0.047735 0.442025 2 H 0.406276 0.445549 -0.038943 -0.001318 0.001679 -0.038190 3 C 0.413991 -0.038943 5.440199 0.392098 0.403214 -0.095023 4 H -0.046705 -0.001318 0.392098 0.452880 -0.018364 0.002330 5 H -0.047735 0.001679 0.403214 -0.018364 0.428631 0.001635 6 C 0.442025 -0.038190 -0.095023 0.002330 0.001635 5.446262 7 H -0.046163 -0.001270 0.002225 -0.000039 -0.000004 0.390887 8 H -0.046635 0.001651 0.002092 -0.000010 0.001224 0.402211 9 C -0.008632 -0.000097 -0.034316 0.001090 -0.014757 -0.026325 10 H -0.000144 0.000000 0.000066 -0.000007 0.000208 0.000018 11 C -0.036986 0.000094 0.033299 -0.006077 -0.025994 -0.008568 12 H 0.001042 -0.000006 -0.003847 -0.000020 -0.000926 0.000064 13 H -0.018683 0.000263 -0.030768 -0.001656 -0.001279 0.000380 14 C -0.034641 0.000084 -0.009907 0.000082 0.000500 -0.001442 15 H 0.000992 -0.000005 0.000050 0.000000 0.000002 -0.003234 16 H -0.017167 0.000050 0.000213 -0.000008 0.000093 -0.029954 7 8 9 10 11 12 1 C -0.046163 -0.046635 -0.008632 -0.000144 -0.036986 0.001042 2 H -0.001270 0.001651 -0.000097 0.000000 0.000094 -0.000006 3 C 0.002225 0.002092 -0.034316 0.000066 0.033299 -0.003847 4 H -0.000039 -0.000010 0.001090 -0.000007 -0.006077 -0.000020 5 H -0.000004 0.001224 -0.014757 0.000208 -0.025994 -0.000926 6 C 0.390887 0.402211 -0.026325 0.000018 -0.008568 0.000064 7 H 0.451973 -0.018458 0.000839 -0.000004 0.000030 0.000000 8 H -0.018458 0.428763 -0.010998 0.000016 0.000149 -0.000003 9 C 0.000839 -0.010998 5.283564 0.406265 0.412788 -0.046582 10 H -0.000004 0.000016 0.406265 0.446762 -0.039001 -0.001422 11 C 0.000030 0.000149 0.412788 -0.039001 5.430996 0.392169 12 H 0.000000 -0.000003 -0.046582 -0.001422 0.392169 0.454756 13 H 0.000001 0.000073 -0.048360 0.001692 0.406507 -0.019164 14 C -0.004116 -0.024556 0.443201 -0.038089 -0.093561 0.002303 15 H 0.000066 -0.001024 -0.045924 -0.001381 0.002231 -0.000038 16 H -0.001504 -0.008617 -0.047699 0.001674 0.002161 -0.000012 13 14 15 16 1 C -0.018683 -0.034641 0.000992 -0.017167 2 H 0.000263 0.000084 -0.000005 0.000050 3 C -0.030768 -0.009907 0.000050 0.000213 4 H -0.001656 0.000082 0.000000 -0.000008 5 H -0.001279 0.000500 0.000002 0.000093 6 C 0.000380 -0.001442 -0.003234 -0.029954 7 H 0.000001 -0.004116 0.000066 -0.001504 8 H 0.000073 -0.024556 -0.001024 -0.008617 9 C -0.048360 0.443201 -0.045924 -0.047699 10 H 0.001692 -0.038089 -0.001381 0.001674 11 C 0.406507 -0.093561 0.002231 0.002161 12 H -0.019164 0.002303 -0.000038 -0.000012 13 H 0.435379 0.001712 -0.000006 0.001257 14 C 0.001712 5.438788 0.391145 0.405959 15 H -0.000006 0.391145 0.456214 -0.019309 16 H 0.001257 0.405959 -0.019309 0.436443 Mulliken charges: 1 1 C -0.266293 2 H 0.224182 3 C -0.474642 4 H 0.225726 5 H 0.271870 6 C -0.483076 7 H 0.225535 8 H 0.274124 9 C -0.264056 10 H 0.223347 11 C -0.470238 12 H 0.221687 13 H 0.272651 14 C -0.477459 15 H 0.220222 16 H 0.276420 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.042110 3 C 0.022953 6 C 0.016583 9 C -0.040709 11 C 0.024101 14 C 0.019182 APT charges: 1 1 C -0.560383 2 H 0.542939 3 C -0.847620 4 H 0.553369 5 H 0.298616 6 C -0.867582 7 H 0.571345 8 H 0.306929 9 C -0.566841 10 H 0.552924 11 C -0.845018 12 H 0.565951 13 H 0.288367 14 C -0.859676 15 H 0.568054 16 H 0.298624 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017445 3 C 0.004366 6 C 0.010693 9 C -0.013917 11 C 0.009300 14 C 0.007003 Electronic spatial extent (au): = 600.5868 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0704 Y= -0.0197 Z= 0.0705 Tot= 0.1016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9083 YY= -34.9646 ZZ= -40.8635 XY= -0.6744 XZ= 5.9420 YZ= 0.4600 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3295 YY= 4.6142 ZZ= -1.2847 XY= -0.6744 XZ= 5.9420 YZ= 0.4600 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.3792 YYY= -0.0970 ZZZ= 0.3755 XYY= -0.3921 XXY= -0.4158 XXZ= -0.0213 XZZ= -0.5469 YZZ= 0.0973 YYZ= 0.1018 XYZ= 0.2681 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -432.6545 YYYY= -309.3447 ZZZZ= -81.9622 XXXY= -3.3905 XXXZ= 29.7904 YYYX= -1.9285 YYYZ= 2.3139 ZZZX= 10.9256 ZZZY= 0.8027 XXYY= -119.7461 XXZZ= -86.7678 YYZZ= -72.7625 XXYZ= 0.5461 YYXZ= 10.4086 ZZXY= -0.2679 N-N= 2.283262893695D+02 E-N=-9.945729239202D+02 KE= 2.312462550398D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 83.932 -0.716 80.387 2.867 0.403 36.621 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 0.025275935 -0.008856691 0.020968272 2 1 -0.001383276 0.001702376 -0.001202087 3 6 0.014969050 0.009501039 -0.011819309 4 1 0.001854128 -0.001797745 0.002380984 5 1 0.010419690 -0.024990537 0.025766422 6 6 0.000843663 -0.028487505 -0.005905612 7 1 -0.001027208 0.000919387 -0.000831157 8 1 0.012344981 -0.020643512 0.027456897 9 6 -0.011493093 0.025890719 -0.000445970 10 1 0.001773617 -0.001679811 0.001437316 11 6 -0.008004003 0.001873301 0.019192985 12 1 -0.000124762 0.000614063 -0.000270787 13 1 -0.015678170 0.023940838 -0.031392932 14 6 -0.018589165 -0.005564589 -0.017542159 15 1 0.001186492 -0.001191092 0.000684164 16 1 -0.012367879 0.028769757 -0.028477028 ------------------------------------------------------------------- Cartesian Forces: Max 0.031392932 RMS 0.014957905 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033118360 RMS 0.007232227 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 --- -0.05531 0.00247 0.00754 0.01230 0.01429 Eigenvalues --- 0.01616 0.01686 0.01736 0.02517 0.02604 Eigenvalues --- 0.02689 0.02889 0.02977 0.03193 0.03315 Eigenvalues --- 0.04713 0.05015 0.05848 0.07150 0.07345 Eigenvalues --- 0.08504 0.08916 0.08984 0.10469 0.15055 Eigenvalues --- 0.15240 0.15405 0.18022 0.31451 0.31995 Eigenvalues --- 0.32948 0.36327 0.38655 0.39090 0.39542 Eigenvalues --- 0.40209 0.40272 0.40323 0.40394 0.44096 Eigenvalues --- 0.48177 0.54144 Eigenvectors required to have negative eigenvalues: A27 A9 A23 A10 A16 1 0.25561 -0.25313 -0.24830 0.24447 0.19600 A34 A30 A17 D44 D13 1 -0.19275 0.18866 -0.18555 0.16383 0.15982 RFO step: Lambda0=2.689559709D-03 Lambda=-4.90183567D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.399 Iteration 1 RMS(Cart)= 0.02600783 RMS(Int)= 0.00058622 Iteration 2 RMS(Cart)= 0.00065749 RMS(Int)= 0.00021317 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00021317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00029 0.00000 0.00050 0.00050 2.03301 R2 2.62373 -0.00582 0.00000 -0.01784 -0.01800 2.60573 R3 2.62438 -0.02016 0.00000 -0.00213 -0.00202 2.62236 R4 2.02633 -0.00038 0.00000 0.00001 0.00001 2.02634 R5 2.02947 -0.01427 0.00000 -0.01164 -0.01181 2.01766 R6 3.65144 0.02730 0.00000 0.13115 0.13106 3.78250 R7 3.78428 0.02307 0.00000 0.11669 0.11672 3.90100 R8 2.02630 0.00007 0.00000 -0.00007 -0.00007 2.02623 R9 2.02945 -0.00884 0.00000 -0.01522 -0.01522 2.01423 R10 3.49281 0.03312 0.00000 0.13231 0.13237 3.62518 R11 3.63384 0.02834 0.00000 0.11507 0.11508 3.74892 R12 2.03251 0.00026 0.00000 0.00048 0.00048 2.03299 R13 2.62373 -0.00371 0.00000 -0.01673 -0.01686 2.60687 R14 2.62438 -0.02042 0.00000 -0.00200 -0.00185 2.62252 R15 2.02633 -0.00019 0.00000 0.00018 0.00018 2.02651 R16 2.02947 -0.01406 0.00000 -0.01229 -0.01242 2.01705 R17 2.02630 0.00014 0.00000 -0.00005 -0.00005 2.02625 R18 2.02945 -0.00924 0.00000 -0.01652 -0.01620 2.01325 A1 2.05699 0.00187 0.00000 0.00483 0.00487 2.06185 A2 2.05676 0.00143 0.00000 -0.00040 -0.00036 2.05640 A3 2.16944 -0.00330 0.00000 -0.00442 -0.00472 2.16472 A4 2.11933 -0.00067 0.00000 0.00310 0.00329 2.12262 A5 2.11407 0.00128 0.00000 -0.00203 -0.00245 2.11162 A6 1.52994 0.00204 0.00000 0.00161 0.00143 1.53137 A7 2.04978 -0.00061 0.00000 -0.00109 -0.00107 2.04871 A8 1.51931 0.00009 0.00000 -0.00099 -0.00096 1.51836 A9 1.66560 0.00444 0.00000 0.01948 0.01960 1.68520 A10 1.47804 -0.00430 0.00000 -0.01928 -0.01950 1.45853 A11 2.11904 -0.00144 0.00000 -0.00478 -0.00526 2.11378 A12 2.11399 0.00253 0.00000 0.00960 0.00899 2.12298 A13 1.63461 0.00206 0.00000 -0.00155 -0.00172 1.63289 A14 2.05016 -0.00110 0.00000 -0.00485 -0.00512 2.04504 A15 1.53997 -0.00106 0.00000 -0.02306 -0.02288 1.51709 A16 1.53599 0.00174 0.00000 0.07346 0.07304 1.60903 A17 1.59107 -0.00166 0.00000 -0.07005 -0.07003 1.52104 A18 2.05699 0.00094 0.00000 0.00338 0.00341 2.06040 A19 2.05676 0.00055 0.00000 -0.00156 -0.00153 2.05523 A20 2.16944 -0.00149 0.00000 -0.00181 -0.00204 2.16740 A21 1.53151 0.00141 0.00000 0.00133 0.00115 1.53266 A22 1.58513 -0.00204 0.00000 -0.00848 -0.00845 1.57668 A23 1.59783 0.00589 0.00000 0.02584 0.02601 1.62384 A24 2.11933 -0.00113 0.00000 0.00178 0.00196 2.12130 A25 2.11407 0.00214 0.00000 -0.00029 -0.00073 2.11334 A26 2.04978 -0.00102 0.00000 -0.00150 -0.00144 2.04834 A27 1.54144 -0.00606 0.00000 -0.02629 -0.02641 1.51503 A28 1.69550 -0.00224 0.00000 -0.01442 -0.01472 1.68079 A29 1.54373 -0.00031 0.00000 -0.01955 -0.01948 1.52424 A30 1.46903 0.00368 0.00000 0.07866 0.07856 1.54759 A31 2.11904 -0.00083 0.00000 -0.00499 -0.00550 2.11354 A32 2.11399 0.00158 0.00000 0.01018 0.00998 2.12397 A33 2.05016 -0.00075 0.00000 -0.00521 -0.00562 2.04454 A34 1.66291 -0.00380 0.00000 -0.08126 -0.08079 1.58212 D1 -0.00003 -0.00388 0.00000 -0.01155 -0.01158 -0.01161 D2 -3.14098 0.00399 0.00000 0.01170 0.01157 -3.12940 D3 1.48532 -0.00245 0.00000 -0.01200 -0.01212 1.47319 D4 3.14099 0.00072 0.00000 0.01181 0.01181 -3.13039 D5 0.00004 0.00859 0.00000 0.03506 0.03495 0.03500 D6 -1.65685 0.00215 0.00000 0.01136 0.01126 -1.64559 D7 0.00007 0.00180 0.00000 0.01828 0.01829 0.01836 D8 3.14098 -0.00156 0.00000 -0.03899 -0.03911 3.10187 D9 -1.57356 0.00187 0.00000 0.04660 0.04643 -1.52713 D10 -3.14095 -0.00280 0.00000 -0.00508 -0.00502 3.13721 D11 -0.00004 -0.00617 0.00000 -0.06235 -0.06243 -0.06246 D12 1.56861 -0.00273 0.00000 0.02324 0.02311 1.59172 D13 -1.56797 -0.00471 0.00000 -0.00800 -0.00792 -1.57588 D14 1.57425 0.00285 0.00000 0.01436 0.01428 1.58853 D15 0.01232 0.00050 0.00000 0.00547 0.00532 0.01764 D16 2.08987 0.00029 0.00000 -0.01270 -0.01308 2.07680 D17 -2.07018 -0.00057 0.00000 -0.00964 -0.00982 -2.08000 D18 -0.02289 -0.00121 0.00000 -0.01099 -0.01107 -0.03396 D19 2.09144 0.00078 0.00000 -0.01175 -0.01208 2.07935 D20 -2.07254 -0.00028 0.00000 -0.00966 -0.00980 -2.08234 D21 -0.02208 -0.00120 0.00000 -0.01071 -0.01083 -0.03291 D22 1.50790 0.00409 0.00000 0.04652 0.04694 1.55485 D23 -1.63434 0.00086 0.00000 -0.00857 -0.00830 -1.64264 D24 -0.11643 0.00064 0.00000 0.00408 0.00383 -0.11261 D25 -1.90258 -0.00123 0.00000 -0.01381 -0.01428 -1.91687 D26 2.26233 0.00026 0.00000 -0.00772 -0.00793 2.25440 D27 0.21040 0.00140 0.00000 -0.00024 0.00015 0.21056 D28 -1.90471 -0.00032 0.00000 -0.01643 -0.01652 -1.92122 D29 2.25841 0.00066 0.00000 -0.00820 -0.00830 2.25011 D30 0.20223 0.00169 0.00000 0.00117 0.00142 0.20365 D31 1.56355 -0.00434 0.00000 -0.02034 -0.02044 1.54310 D32 -0.00003 -0.00286 0.00000 -0.01113 -0.01114 -0.01118 D33 -3.14098 0.00332 0.00000 0.01067 0.01065 -3.13033 D34 -1.57862 -0.00025 0.00000 -0.00029 -0.00039 -1.57901 D35 3.14099 0.00123 0.00000 0.00892 0.00891 -3.13329 D36 0.00004 0.00741 0.00000 0.03072 0.03070 0.03074 D37 -1.61533 0.00206 0.00000 0.04585 0.04581 -1.56952 D38 0.00007 0.00019 0.00000 0.01309 0.01314 0.01321 D39 3.14098 -0.00107 0.00000 -0.03874 -0.03888 3.10210 D40 1.52683 -0.00203 0.00000 0.02580 0.02581 1.55264 D41 -3.14095 -0.00390 0.00000 -0.00696 -0.00686 3.13537 D42 -0.00004 -0.00516 0.00000 -0.05879 -0.05888 -0.05892 D43 0.01222 0.00048 0.00000 0.00541 0.00525 0.01747 D44 -1.52900 -0.00473 0.00000 -0.01173 -0.01175 -1.54075 D45 1.61322 0.00121 0.00000 0.00922 0.00916 1.62238 D46 -0.11745 0.00070 0.00000 0.00540 0.00497 -0.11248 D47 1.53784 0.00020 0.00000 0.03501 0.03544 1.57328 D48 -1.60440 -0.00101 0.00000 -0.01485 -0.01462 -1.61902 Item Value Threshold Converged? Maximum Force 0.033118 0.000450 NO RMS Force 0.007232 0.000300 NO Maximum Displacement 0.091922 0.001800 NO RMS Displacement 0.026245 0.001200 NO Predicted change in Energy=-1.742027D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.699797 -1.776082 1.953880 2 1 0 -0.150645 -1.788807 2.612655 3 6 0 0.755332 -2.715002 0.945571 4 1 0 -0.015749 -3.449147 0.817978 5 1 0 1.583605 -2.750763 0.272766 6 6 0 1.661772 -0.796764 2.156921 7 1 0 1.569478 -0.086500 2.954856 8 1 0 2.545791 -0.749792 1.563277 9 6 0 1.444337 -0.526623 -0.717727 10 1 0 2.232176 -0.532024 -1.450293 11 6 0 0.431741 -1.454473 -0.847172 12 1 0 0.415552 -2.157956 -1.656403 13 1 0 -0.379077 -1.485710 -0.153707 14 6 0 1.524760 0.401322 0.311051 15 1 0 2.338409 1.097452 0.366596 16 1 0 0.761749 0.485548 1.049784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075824 0.000000 3 C 1.378892 2.111350 0.000000 4 H 2.145093 2.448630 1.072294 0.000000 5 H 2.134775 3.067257 1.067700 1.828368 0.000000 6 C 1.387691 2.115821 2.443080 3.412035 2.715559 7 H 2.147786 2.444131 3.407210 4.287958 3.780490 8 H 2.147915 3.074332 2.729352 3.795192 2.568094 9 C 3.041869 3.902374 2.833777 3.609902 2.438702 10 H 3.935004 4.874924 3.561829 4.325255 2.883119 11 C 2.832169 3.524395 2.215305 2.636608 2.064320 12 H 3.641534 4.322234 2.682540 2.824139 2.331836 13 H 2.385416 2.792276 2.001613 2.220645 2.373680 14 C 2.849655 3.591800 3.272019 4.178068 3.152866 15 H 3.669021 4.423874 4.168472 5.139783 3.922664 16 H 2.436431 2.906496 3.202253 4.017469 3.428252 6 7 8 9 10 6 C 0.000000 7 H 1.072237 0.000000 8 H 1.065885 1.824729 0.000000 9 C 2.895489 3.700978 2.542830 0.000000 10 H 3.661617 4.476940 3.037660 1.075812 0.000000 11 C 3.312119 4.197763 3.282689 1.379497 2.110979 12 H 4.236431 5.185189 4.109402 2.144937 2.446683 13 H 3.158911 3.926553 3.470514 2.136072 3.067457 14 C 2.204862 2.688805 1.983844 1.387780 2.115160 15 H 2.692797 2.948235 2.210738 2.147730 2.442860 16 H 1.918363 2.146850 2.229920 2.148142 3.073758 11 12 13 14 15 11 C 0.000000 12 H 1.072383 0.000000 13 H 1.067378 1.827962 0.000000 14 C 2.445433 3.413374 2.720567 0.000000 15 H 3.408950 4.288075 3.785258 1.072245 0.000000 16 H 2.733318 3.798870 2.575992 1.065367 1.824015 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 -1.496053 -0.096488 -0.206204 2 1 0 -2.183829 -0.177581 -1.029482 3 6 0 -0.988716 -1.259217 0.334178 4 1 0 -1.272299 -2.223373 -0.039717 5 1 0 -0.311549 -1.232194 1.159222 6 6 0 -1.154385 1.175987 0.229406 7 1 0 -1.575131 2.049731 -0.228018 8 1 0 -0.506710 1.326644 1.062430 9 6 0 1.516170 0.057814 0.188352 10 1 0 2.255608 0.066332 0.969716 11 6 0 1.125138 -1.162904 -0.321503 12 1 0 1.547251 -2.081500 0.036279 13 1 0 0.402571 -1.227207 -1.104484 14 6 0 1.000396 1.277505 -0.226698 15 1 0 1.336860 2.197953 0.208361 16 1 0 0.291925 1.345003 -1.019489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6684727 3.6122072 2.2453548 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.3749999665 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= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 -0.000666 0.004476 0.007356 Ang= -0.99 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=4724341. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.540524338 A.U. after 12 cycles NFock= 12 Conv=0.66D-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 0.019131762 -0.009851330 0.018177742 2 1 -0.001318656 0.001653396 -0.001360711 3 6 0.010274000 0.007785133 -0.009994148 4 1 0.001472937 -0.001561392 0.002049192 5 1 0.011498498 -0.021976981 0.019962983 6 6 0.001375234 -0.016951167 -0.008431694 7 1 -0.000405171 0.000575413 -0.000424861 8 1 0.015167685 -0.019492401 0.022601100 9 6 -0.010020365 0.020633248 -0.004252155 10 1 0.001631242 -0.001746809 0.001511973 11 6 -0.004977410 0.000292561 0.015305400 12 1 -0.000176425 0.000647569 -0.000398385 13 1 -0.016081256 0.020309635 -0.024893602 14 6 -0.012726476 -0.005946859 -0.007283295 15 1 0.000611006 -0.000509139 0.000435290 16 1 -0.015456604 0.026139125 -0.023004828 ------------------------------------------------------------------- Cartesian Forces: Max 0.026139125 RMS 0.012395841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026970382 RMS 0.005745360 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 --- -0.05635 0.00153 0.00754 0.01230 0.01428 Eigenvalues --- 0.01615 0.01685 0.01735 0.02510 0.02600 Eigenvalues --- 0.02688 0.02891 0.02969 0.03193 0.03315 Eigenvalues --- 0.04704 0.05008 0.05842 0.07146 0.07334 Eigenvalues --- 0.08499 0.08902 0.08979 0.10458 0.15050 Eigenvalues --- 0.15236 0.15398 0.18013 0.31397 0.31989 Eigenvalues --- 0.32922 0.36314 0.38654 0.39089 0.39520 Eigenvalues --- 0.40209 0.40272 0.40322 0.40394 0.44093 Eigenvalues --- 0.48175 0.54130 Eigenvectors required to have negative eigenvalues: A27 A9 A23 A10 A16 1 0.24806 -0.24662 -0.24220 0.23883 0.19976 A34 A30 A17 D44 D13 1 -0.19707 0.19355 -0.19029 0.16296 0.15904 RFO step: Lambda0=6.246328884D-04 Lambda=-4.33417517D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.392 Iteration 1 RMS(Cart)= 0.02651298 RMS(Int)= 0.00063010 Iteration 2 RMS(Cart)= 0.00068381 RMS(Int)= 0.00018721 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00018721 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00019 0.00000 0.00039 0.00039 2.03340 R2 2.60573 -0.00348 0.00000 -0.00826 -0.00835 2.59738 R3 2.62236 -0.01244 0.00000 -0.00281 -0.00275 2.61960 R4 2.02634 -0.00023 0.00000 -0.00006 -0.00006 2.02628 R5 2.01766 -0.00899 0.00000 -0.00833 -0.00847 2.00919 R6 3.78250 0.02264 0.00000 0.11949 0.11941 3.90191 R7 3.90100 0.01936 0.00000 0.10551 0.10553 4.00654 R8 2.02623 0.00010 0.00000 0.00001 0.00001 2.02624 R9 2.01423 -0.00547 0.00000 -0.01015 -0.01019 2.00404 R10 3.62518 0.02697 0.00000 0.12790 0.12792 3.75311 R11 3.74892 0.02322 0.00000 0.11156 0.11159 3.86051 R12 2.03299 0.00017 0.00000 0.00033 0.00033 2.03332 R13 2.60687 -0.00221 0.00000 -0.00788 -0.00795 2.59892 R14 2.62252 -0.01260 0.00000 -0.00267 -0.00258 2.61994 R15 2.02651 -0.00012 0.00000 0.00003 0.00003 2.02654 R16 2.01705 -0.00881 0.00000 -0.00892 -0.00894 2.00811 R17 2.02625 0.00016 0.00000 0.00004 0.00004 2.02629 R18 2.01325 -0.00571 0.00000 -0.01095 -0.01073 2.00253 A1 2.06185 0.00123 0.00000 0.00268 0.00272 2.06457 A2 2.05640 0.00096 0.00000 0.00079 0.00084 2.05724 A3 2.16472 -0.00226 0.00000 -0.00392 -0.00426 2.16046 A4 2.12262 -0.00035 0.00000 0.00151 0.00150 2.12412 A5 2.11162 0.00067 0.00000 -0.00130 -0.00182 2.10980 A6 1.53137 0.00116 0.00000 -0.00397 -0.00402 1.52734 A7 2.04871 -0.00046 0.00000 -0.00104 -0.00125 2.04746 A8 1.51836 -0.00011 0.00000 -0.00427 -0.00426 1.51410 A9 1.68520 0.00467 0.00000 0.04507 0.04510 1.73030 A10 1.45853 -0.00456 0.00000 -0.04422 -0.04442 1.41411 A11 2.11378 -0.00103 0.00000 -0.00333 -0.00375 2.11003 A12 2.12298 0.00171 0.00000 0.00466 0.00396 2.12694 A13 1.63289 0.00110 0.00000 -0.00647 -0.00662 1.62627 A14 2.04504 -0.00089 0.00000 -0.00411 -0.00439 2.04065 A15 1.51709 -0.00140 0.00000 -0.01967 -0.01951 1.49758 A16 1.60903 0.00386 0.00000 0.07542 0.07516 1.68419 A17 1.52104 -0.00380 0.00000 -0.07279 -0.07287 1.44817 A18 2.06040 0.00058 0.00000 0.00191 0.00195 2.06235 A19 2.05523 0.00036 0.00000 0.00032 0.00035 2.05558 A20 2.16740 -0.00100 0.00000 -0.00258 -0.00284 2.16456 A21 1.53266 0.00078 0.00000 -0.00306 -0.00317 1.52949 A22 1.57668 -0.00187 0.00000 -0.01207 -0.01206 1.56461 A23 1.62384 0.00589 0.00000 0.05062 0.05076 1.67460 A24 2.12130 -0.00068 0.00000 0.00072 0.00070 2.12200 A25 2.11334 0.00132 0.00000 0.00031 -0.00028 2.11306 A26 2.04834 -0.00074 0.00000 -0.00180 -0.00187 2.04647 A27 1.51503 -0.00603 0.00000 -0.05168 -0.05168 1.46335 A28 1.68079 -0.00212 0.00000 -0.01714 -0.01739 1.66339 A29 1.52424 -0.00088 0.00000 -0.01684 -0.01677 1.50747 A30 1.54759 0.00547 0.00000 0.08085 0.08084 1.62842 A31 2.11354 -0.00066 0.00000 -0.00357 -0.00402 2.10952 A32 2.12397 0.00123 0.00000 0.00565 0.00528 2.12925 A33 2.04454 -0.00069 0.00000 -0.00447 -0.00489 2.03966 A34 1.58212 -0.00555 0.00000 -0.08284 -0.08249 1.49963 D1 -0.01161 -0.00324 0.00000 -0.01832 -0.01833 -0.02994 D2 -3.12940 0.00354 0.00000 0.02421 0.02413 -3.10528 D3 1.47319 -0.00263 0.00000 -0.02596 -0.02601 1.44719 D4 -3.13039 0.00066 0.00000 0.00572 0.00571 -3.12468 D5 0.03500 0.00745 0.00000 0.04825 0.04817 0.08317 D6 -1.64559 0.00128 0.00000 -0.00192 -0.00196 -1.64755 D7 0.01836 0.00186 0.00000 0.01931 0.01934 0.03770 D8 3.10187 -0.00256 0.00000 -0.03914 -0.03916 3.06271 D9 -1.52713 0.00288 0.00000 0.04636 0.04621 -1.48092 D10 3.13721 -0.00203 0.00000 -0.00465 -0.00459 3.13262 D11 -0.06246 -0.00645 0.00000 -0.06310 -0.06309 -0.12555 D12 1.59172 -0.00101 0.00000 0.02240 0.02228 1.61400 D13 -1.57588 -0.00385 0.00000 -0.01933 -0.01925 -1.59513 D14 1.58853 0.00265 0.00000 0.02143 0.02137 1.60990 D15 0.01764 0.00041 0.00000 0.00304 0.00299 0.02063 D16 2.07680 -0.00019 0.00000 -0.00757 -0.00778 2.06901 D17 -2.08000 -0.00063 0.00000 -0.00537 -0.00557 -2.08557 D18 -0.03396 -0.00111 0.00000 -0.00685 -0.00694 -0.04090 D19 2.07935 0.00017 0.00000 -0.00722 -0.00734 2.07201 D20 -2.08234 -0.00044 0.00000 -0.00595 -0.00600 -2.08834 D21 -0.03291 -0.00110 0.00000 -0.00678 -0.00689 -0.03980 D22 1.55485 0.00435 0.00000 0.04292 0.04322 1.59807 D23 -1.64264 0.00010 0.00000 -0.01332 -0.01306 -1.65570 D24 -0.11261 0.00048 0.00000 0.00312 0.00296 -0.10965 D25 -1.91687 -0.00123 0.00000 -0.01081 -0.01106 -1.92793 D26 2.25440 -0.00011 0.00000 -0.00685 -0.00697 2.24744 D27 0.21056 0.00096 0.00000 0.00065 0.00093 0.21149 D28 -1.92122 -0.00060 0.00000 -0.01260 -0.01254 -1.93376 D29 2.25011 0.00018 0.00000 -0.00711 -0.00712 2.24298 D30 0.20365 0.00118 0.00000 0.00173 0.00191 0.20557 D31 1.54310 -0.00420 0.00000 -0.03348 -0.03355 1.50955 D32 -0.01118 -0.00251 0.00000 -0.01739 -0.01740 -0.02858 D33 -3.13033 0.00313 0.00000 0.02378 0.02381 -3.10652 D34 -1.57901 -0.00075 0.00000 -0.01189 -0.01198 -1.59099 D35 -3.13329 0.00093 0.00000 0.00420 0.00418 -3.12911 D36 0.03074 0.00658 0.00000 0.04537 0.04538 0.07613 D37 -1.56952 0.00307 0.00000 0.04653 0.04650 -1.52302 D38 0.01321 0.00067 0.00000 0.01598 0.01603 0.02923 D39 3.10210 -0.00225 0.00000 -0.03922 -0.03930 3.06281 D40 1.55264 -0.00037 0.00000 0.02502 0.02502 1.57767 D41 3.13537 -0.00276 0.00000 -0.00553 -0.00545 3.12992 D42 -0.05892 -0.00569 0.00000 -0.06074 -0.06077 -0.11969 D43 0.01747 0.00040 0.00000 0.00294 0.00288 0.02035 D44 -1.54075 -0.00412 0.00000 -0.02399 -0.02399 -1.56474 D45 1.62238 0.00130 0.00000 0.01550 0.01546 1.63784 D46 -0.11248 0.00053 0.00000 0.00413 0.00381 -0.10866 D47 1.57328 0.00148 0.00000 0.03428 0.03462 1.60790 D48 -1.61902 -0.00134 0.00000 -0.01883 -0.01859 -1.63761 Item Value Threshold Converged? Maximum Force 0.026970 0.000450 NO RMS Force 0.005745 0.000300 NO Maximum Displacement 0.090667 0.001800 NO RMS Displacement 0.026772 0.001200 NO Predicted change in Energy=-1.604958D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.713683 -1.778576 1.945232 2 1 0 -0.144599 -1.771258 2.594185 3 6 0 0.765276 -2.718729 0.943921 4 1 0 -0.008503 -3.450156 0.817313 5 1 0 1.608683 -2.784344 0.299879 6 6 0 1.679026 -0.802253 2.136419 7 1 0 1.588044 -0.085751 2.928912 8 1 0 2.582421 -0.791826 1.581066 9 6 0 1.433151 -0.525007 -0.705265 10 1 0 2.239217 -0.544334 -1.417747 11 6 0 0.423220 -1.448389 -0.842491 12 1 0 0.414651 -2.155725 -1.648496 13 1 0 -0.410867 -1.450769 -0.184077 14 6 0 1.502204 0.401883 0.323448 15 1 0 2.319651 1.092858 0.387398 16 1 0 0.713770 0.527056 1.020334 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076030 0.000000 3 C 1.374472 2.109252 0.000000 4 H 2.141946 2.448365 1.072264 0.000000 5 H 2.125977 3.060094 1.063216 1.823824 0.000000 6 C 1.386235 2.115214 2.435133 3.405758 2.703056 7 H 2.144246 2.440293 3.398487 4.281009 3.767578 8 H 2.144405 3.069582 2.724138 3.789845 2.561198 9 C 3.018974 3.863781 2.824586 3.599043 2.479059 10 H 3.893615 4.825300 3.532417 4.300180 2.892311 11 C 2.822196 3.498200 2.218565 2.635983 2.120167 12 H 3.625816 4.296616 2.675918 2.816883 2.370030 13 H 2.430232 2.809332 2.064804 2.272054 2.468040 14 C 2.829549 3.548344 3.265925 4.167055 3.188093 15 H 3.640207 4.375568 4.153792 5.122900 3.942820 16 H 2.484225 2.914798 3.247092 4.047359 3.505038 6 7 8 9 10 6 C 0.000000 7 H 1.072240 0.000000 8 H 1.060494 1.817695 0.000000 9 C 2.865744 3.663903 2.572805 0.000000 10 H 3.607275 4.419024 3.028518 1.075987 0.000000 11 C 3.296733 4.175773 3.311624 1.375292 2.108574 12 H 4.213800 5.158906 4.121834 2.141557 2.445172 13 H 3.189503 3.943301 3.536907 2.128163 3.060476 14 C 2.183592 2.652093 2.042893 1.386414 2.114303 15 H 2.657239 2.895455 2.246313 2.144127 2.438322 16 H 1.986058 2.186906 2.354936 2.145236 3.069056 11 12 13 14 15 11 C 0.000000 12 H 1.072400 0.000000 13 H 1.062646 1.822901 0.000000 14 C 2.438674 3.407740 2.711041 0.000000 15 H 3.401031 4.281025 3.775229 1.072267 0.000000 16 H 2.730736 3.795976 2.574336 1.059691 1.816478 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 -1.485556 -0.081658 -0.214712 2 1 0 -2.144545 -0.146635 -1.062858 3 6 0 -1.004662 -1.249491 0.327581 4 1 0 -1.291501 -2.208875 -0.055896 5 1 0 -0.377330 -1.234900 1.185876 6 6 0 -1.129052 1.180652 0.233757 7 1 0 -1.526781 2.062142 -0.229370 8 1 0 -0.541205 1.319782 1.105380 9 6 0 1.502167 0.045755 0.199394 10 1 0 2.207348 0.051448 1.012065 11 6 0 1.116669 -1.169199 -0.317041 12 1 0 1.520769 -2.090762 0.053726 13 1 0 0.447317 -1.227654 -1.140306 14 6 0 1.002772 1.265302 -0.231250 15 1 0 1.331797 2.183045 0.215120 16 1 0 0.360104 1.344247 -1.070113 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6639388 3.6441265 2.2681615 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.7351186922 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= 9.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000595 0.004255 0.004613 Ang= -0.72 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=4724326. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.556627430 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.014720656 -0.010854041 0.016419766 2 1 -0.001310988 0.001693998 -0.001580064 3 6 0.007029062 0.007501020 -0.009217650 4 1 0.001237322 -0.001463178 0.001879374 5 1 0.012274027 -0.019778679 0.015751375 6 6 0.001164563 -0.008422013 -0.011037143 7 1 0.000106932 0.000209049 0.000050913 8 1 0.016851074 -0.018443087 0.019115183 9 6 -0.009113885 0.017112922 -0.007256831 10 1 0.001570561 -0.001876584 0.001668491 11 6 -0.002476558 -0.001056822 0.013513164 12 1 -0.000253061 0.000706733 -0.000552970 13 1 -0.016439182 0.017723234 -0.020168085 14 6 -0.008283545 -0.007241054 0.000490976 15 1 0.000171514 0.000122704 0.000100603 16 1 -0.017248491 0.024065796 -0.019177101 ------------------------------------------------------------------- Cartesian Forces: Max 0.024065796 RMS 0.010961696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022190284 RMS 0.004812248 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 --- -0.05744 0.00138 0.00753 0.01231 0.01427 Eigenvalues --- 0.01613 0.01685 0.01735 0.02509 0.02596 Eigenvalues --- 0.02687 0.02893 0.02960 0.03195 0.03313 Eigenvalues --- 0.04679 0.04986 0.05819 0.07110 0.07302 Eigenvalues --- 0.08479 0.08855 0.08956 0.10421 0.15037 Eigenvalues --- 0.15224 0.15375 0.17977 0.31210 0.31974 Eigenvalues --- 0.32831 0.36285 0.38652 0.39089 0.39512 Eigenvalues --- 0.40209 0.40272 0.40321 0.40393 0.44084 Eigenvalues --- 0.48171 0.54133 Eigenvectors required to have negative eigenvalues: A27 A9 A23 A10 A16 1 0.23491 -0.23484 -0.23029 0.22801 0.20893 A34 A30 A17 D22 D44 1 -0.20705 0.20400 -0.20023 0.16074 0.15974 RFO step: Lambda0=2.873587620D-06 Lambda=-3.97814107D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.388 Iteration 1 RMS(Cart)= 0.02794833 RMS(Int)= 0.00070372 Iteration 2 RMS(Cart)= 0.00073860 RMS(Int)= 0.00019366 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00019366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03340 0.00010 0.00000 0.00023 0.00023 2.03363 R2 2.59738 -0.00224 0.00000 0.00063 0.00060 2.59797 R3 2.61960 -0.00727 0.00000 -0.00539 -0.00538 2.61422 R4 2.02628 -0.00012 0.00000 -0.00003 -0.00003 2.02625 R5 2.00919 -0.00513 0.00000 -0.00522 -0.00532 2.00387 R6 3.90191 0.01899 0.00000 0.10707 0.10704 4.00895 R7 4.00654 0.01638 0.00000 0.09307 0.09311 4.09965 R8 2.02624 0.00017 0.00000 0.00027 0.00027 2.02651 R9 2.00404 -0.00273 0.00000 -0.00432 -0.00439 1.99965 R10 3.75311 0.02219 0.00000 0.12262 0.12259 3.87569 R11 3.86051 0.01919 0.00000 0.10704 0.10705 3.96756 R12 2.03332 0.00011 0.00000 0.00018 0.00018 2.03350 R13 2.59892 -0.00147 0.00000 0.00054 0.00053 2.59945 R14 2.61994 -0.00740 0.00000 -0.00537 -0.00534 2.61461 R15 2.02654 -0.00005 0.00000 -0.00001 -0.00001 2.02654 R16 2.00811 -0.00495 0.00000 -0.00548 -0.00542 2.00269 R17 2.02629 0.00022 0.00000 0.00031 0.00031 2.02660 R18 2.00253 -0.00288 0.00000 -0.00475 -0.00462 1.99791 A1 2.06457 0.00082 0.00000 0.00086 0.00091 2.06548 A2 2.05724 0.00069 0.00000 0.00238 0.00243 2.05967 A3 2.16046 -0.00165 0.00000 -0.00422 -0.00459 2.15587 A4 2.12412 -0.00023 0.00000 -0.00085 -0.00112 2.12300 A5 2.10980 0.00032 0.00000 -0.00024 -0.00094 2.10886 A6 1.52734 0.00052 0.00000 -0.00772 -0.00773 1.51961 A7 2.04746 -0.00042 0.00000 -0.00219 -0.00269 2.04477 A8 1.51410 -0.00026 0.00000 -0.00702 -0.00702 1.50708 A9 1.73030 0.00496 0.00000 0.06668 0.06662 1.79693 A10 1.41411 -0.00489 0.00000 -0.06547 -0.06563 1.34848 A11 2.11003 -0.00077 0.00000 -0.00139 -0.00171 2.10832 A12 2.12694 0.00103 0.00000 -0.00037 -0.00106 2.12589 A13 1.62627 0.00039 0.00000 -0.00978 -0.00989 1.61638 A14 2.04065 -0.00075 0.00000 -0.00364 -0.00395 2.03671 A15 1.49758 -0.00153 0.00000 -0.01416 -0.01402 1.48356 A16 1.68419 0.00538 0.00000 0.07187 0.07178 1.75597 A17 1.44817 -0.00532 0.00000 -0.07002 -0.07019 1.37798 A18 2.06235 0.00038 0.00000 0.00060 0.00065 2.06300 A19 2.05558 0.00027 0.00000 0.00244 0.00248 2.05806 A20 2.16456 -0.00076 0.00000 -0.00384 -0.00416 2.16040 A21 1.52949 0.00030 0.00000 -0.00625 -0.00635 1.52314 A22 1.56461 -0.00173 0.00000 -0.01541 -0.01542 1.54920 A23 1.67460 0.00600 0.00000 0.07190 0.07198 1.74658 A24 2.12200 -0.00044 0.00000 -0.00114 -0.00142 2.12057 A25 2.11306 0.00077 0.00000 0.00111 0.00027 2.11333 A26 2.04647 -0.00060 0.00000 -0.00302 -0.00329 2.04318 A27 1.46335 -0.00611 0.00000 -0.07318 -0.07305 1.39030 A28 1.66339 -0.00203 0.00000 -0.01815 -0.01831 1.64508 A29 1.50747 -0.00119 0.00000 -0.01261 -0.01255 1.49492 A30 1.62842 0.00673 0.00000 0.07769 0.07779 1.70621 A31 2.10952 -0.00055 0.00000 -0.00143 -0.00178 2.10774 A32 2.12925 0.00081 0.00000 0.00015 -0.00035 2.12890 A33 2.03966 -0.00063 0.00000 -0.00359 -0.00400 2.03566 A34 1.49963 -0.00678 0.00000 -0.07894 -0.07876 1.42088 D1 -0.02994 -0.00286 0.00000 -0.02498 -0.02498 -0.05492 D2 -3.10528 0.00330 0.00000 0.03515 0.03509 -3.07019 D3 1.44719 -0.00282 0.00000 -0.03799 -0.03797 1.40922 D4 -3.12468 0.00058 0.00000 0.00017 0.00015 -3.12453 D5 0.08317 0.00674 0.00000 0.06029 0.06022 0.14338 D6 -1.64755 0.00062 0.00000 -0.01284 -0.01284 -1.66039 D7 0.03770 0.00203 0.00000 0.02064 0.02065 0.05835 D8 3.06271 -0.00321 0.00000 -0.03610 -0.03604 3.02667 D9 -1.48092 0.00360 0.00000 0.04300 0.04289 -1.43803 D10 3.13262 -0.00140 0.00000 -0.00445 -0.00444 3.12818 D11 -0.12555 -0.00664 0.00000 -0.06118 -0.06113 -0.18668 D12 1.61400 0.00017 0.00000 0.01792 0.01780 1.63180 D13 -1.59513 -0.00332 0.00000 -0.03045 -0.03044 -1.62557 D14 1.60990 0.00257 0.00000 0.02708 0.02697 1.63687 D15 0.02063 0.00036 0.00000 0.00080 0.00084 0.02147 D16 2.06901 -0.00035 0.00000 -0.00100 -0.00107 2.06795 D17 -2.08557 -0.00061 0.00000 -0.00052 -0.00076 -2.08633 D18 -0.04090 -0.00099 0.00000 -0.00255 -0.00269 -0.04359 D19 2.07201 -0.00010 0.00000 -0.00107 -0.00099 2.07102 D20 -2.08834 -0.00047 0.00000 -0.00120 -0.00120 -2.08954 D21 -0.03980 -0.00099 0.00000 -0.00262 -0.00275 -0.04255 D22 1.59807 0.00449 0.00000 0.03697 0.03706 1.63513 D23 -1.65570 -0.00055 0.00000 -0.01749 -0.01729 -1.67299 D24 -0.10965 0.00036 0.00000 0.00251 0.00243 -0.10723 D25 -1.92793 -0.00123 0.00000 -0.00699 -0.00704 -1.93498 D26 2.24744 -0.00040 0.00000 -0.00581 -0.00580 2.24164 D27 0.21149 0.00063 0.00000 0.00093 0.00106 0.21255 D28 -1.93376 -0.00075 0.00000 -0.00746 -0.00730 -1.94106 D29 2.24298 -0.00016 0.00000 -0.00547 -0.00539 2.23760 D30 0.20557 0.00079 0.00000 0.00179 0.00186 0.20743 D31 1.50955 -0.00414 0.00000 -0.04497 -0.04501 1.46453 D32 -0.02858 -0.00232 0.00000 -0.02308 -0.02308 -0.05165 D33 -3.10652 0.00306 0.00000 0.03523 0.03526 -3.07126 D34 -1.59099 -0.00108 0.00000 -0.02140 -0.02146 -1.61246 D35 -3.12911 0.00073 0.00000 0.00050 0.00047 -3.12864 D36 0.07613 0.00612 0.00000 0.05881 0.05881 0.13494 D37 -1.52302 0.00381 0.00000 0.04458 0.04457 -1.47845 D38 0.02923 0.00116 0.00000 0.01892 0.01894 0.04817 D39 3.06281 -0.00305 0.00000 -0.03640 -0.03641 3.02639 D40 1.57767 0.00077 0.00000 0.02105 0.02104 1.59871 D41 3.12992 -0.00188 0.00000 -0.00461 -0.00459 3.12533 D42 -0.11969 -0.00609 0.00000 -0.05993 -0.05994 -0.17963 D43 0.02035 0.00035 0.00000 0.00068 0.00073 0.02108 D44 -1.56474 -0.00371 0.00000 -0.03554 -0.03558 -1.60032 D45 1.63784 0.00144 0.00000 0.02027 0.02021 1.65805 D46 -0.10866 0.00040 0.00000 0.00319 0.00300 -0.10567 D47 1.60790 0.00241 0.00000 0.03136 0.03147 1.63937 D48 -1.63761 -0.00164 0.00000 -0.02174 -0.02160 -1.65921 Item Value Threshold Converged? Maximum Force 0.022190 0.000450 NO RMS Force 0.004812 0.000300 NO Maximum Displacement 0.084768 0.001800 NO RMS Displacement 0.028254 0.001200 NO Predicted change in Energy=-1.496204D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.727629 -1.776351 1.930629 2 1 0 -0.141478 -1.752473 2.564807 3 6 0 0.778805 -2.716209 0.928586 4 1 0 0.003651 -3.446152 0.801956 5 1 0 1.642758 -2.817508 0.322145 6 6 0 1.695182 -0.805450 2.117582 7 1 0 1.605114 -0.085389 2.907143 8 1 0 2.618021 -0.830922 1.600434 9 6 0 1.422615 -0.526734 -0.686933 10 1 0 2.244444 -0.565994 -1.380478 11 6 0 0.411047 -1.448639 -0.824834 12 1 0 0.407305 -2.160639 -1.626754 13 1 0 -0.449900 -1.412669 -0.207902 14 6 0 1.482461 0.402402 0.336516 15 1 0 2.302462 1.090080 0.405859 16 1 0 0.668913 0.567327 0.991277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076150 0.000000 3 C 1.374787 2.110196 0.000000 4 H 2.141560 2.448930 1.072248 0.000000 5 H 2.123367 3.057341 1.060400 1.819914 0.000000 6 C 1.383387 2.114280 2.429909 3.400802 2.697169 7 H 2.140774 2.438636 3.393919 4.276824 3.761396 8 H 2.139263 3.064980 2.718161 3.783110 2.555716 9 C 2.982646 3.810858 2.796103 3.571170 2.512836 10 H 3.837854 4.760844 3.478980 4.251998 2.886220 11 C 2.792883 3.447791 2.194643 2.608156 2.169441 12 H 3.592389 4.246993 2.641293 2.777429 2.399172 13 H 2.468229 2.810428 2.121446 2.315291 2.575604 14 C 2.803200 3.499421 3.251371 4.149082 3.223929 15 H 3.608524 4.325968 4.133111 5.100865 3.963768 16 H 2.525601 2.917911 3.285973 4.072645 3.585139 6 7 8 9 10 6 C 0.000000 7 H 1.072383 0.000000 8 H 1.058169 1.813639 0.000000 9 C 2.831480 3.625669 2.598764 0.000000 10 H 3.549007 4.361584 3.015889 1.076081 0.000000 11 C 3.274218 4.148722 3.336799 1.375571 2.109300 12 H 4.185118 5.128121 4.131604 2.140972 2.445123 13 H 3.221485 3.960840 3.608413 2.126185 3.057987 14 C 2.162488 2.619372 2.099542 1.383590 2.113404 15 H 2.625227 2.850340 2.284040 2.140657 2.436585 16 H 2.050928 2.230034 2.474913 2.140427 3.064627 11 12 13 14 15 11 C 0.000000 12 H 1.072397 0.000000 13 H 1.059777 1.818626 0.000000 14 C 2.433723 3.402876 2.706453 0.000000 15 H 3.396637 4.276717 3.770404 1.072432 0.000000 16 H 2.725596 3.790030 2.571023 1.057248 1.812309 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 -1.467386 -0.071183 -0.224224 2 1 0 -2.093982 -0.128868 -1.097236 3 6 0 -1.001378 -1.242977 0.323294 4 1 0 -1.287664 -2.199446 -0.067762 5 1 0 -0.434988 -1.236440 1.219736 6 6 0 -1.108507 1.183005 0.236183 7 1 0 -1.489311 2.069464 -0.231989 8 1 0 -0.581759 1.313949 1.144540 9 6 0 1.481246 0.038521 0.211337 10 1 0 2.149408 0.037913 1.054846 11 6 0 1.097323 -1.173124 -0.314699 12 1 0 1.484638 -2.097556 0.066677 13 1 0 0.492217 -1.225544 -1.183161 14 6 0 1.000984 1.257346 -0.233790 15 1 0 1.322743 2.173276 0.221900 16 1 0 0.425007 1.343727 -1.116152 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6508425 3.7108330 2.3040069 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 229.3635974802 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000517 0.004185 0.003000 Ang= -0.59 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=4724353. 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) = -231.571501700 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011814242 -0.011701833 0.015637995 2 1 -0.001341379 0.001804670 -0.001845988 3 6 0.004381000 0.008722786 -0.010108688 4 1 0.001125606 -0.001555255 0.001886187 5 1 0.012723990 -0.018045838 0.012947008 6 6 0.000994218 -0.003461426 -0.012262899 7 1 0.000395341 -0.000084487 0.000387310 8 1 0.016658538 -0.016837641 0.016519289 9 6 -0.008473711 0.015168172 -0.009672034 10 1 0.001562161 -0.002057870 0.001897262 11 6 -0.000230689 -0.003149496 0.013989757 12 1 -0.000416599 0.000861258 -0.000845119 13 1 -0.016408176 0.016019101 -0.016882651 14 6 -0.005708610 -0.007992412 0.004906674 15 1 -0.000115082 0.000511132 -0.000189032 16 1 -0.016960850 0.021799140 -0.016365072 ------------------------------------------------------------------- Cartesian Forces: Max 0.021799140 RMS 0.010167748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018583839 RMS 0.004202576 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 --- -0.05736 0.00352 0.00752 0.01233 0.01424 Eigenvalues --- 0.01609 0.01683 0.01737 0.02524 0.02591 Eigenvalues --- 0.02683 0.02904 0.02953 0.03194 0.03309 Eigenvalues --- 0.04642 0.04951 0.05772 0.07038 0.07246 Eigenvalues --- 0.08443 0.08773 0.08899 0.10351 0.15012 Eigenvalues --- 0.15200 0.15333 0.17907 0.30868 0.31958 Eigenvalues --- 0.32640 0.36237 0.38649 0.39091 0.39649 Eigenvalues --- 0.40208 0.40271 0.40319 0.40396 0.44066 Eigenvalues --- 0.48164 0.54136 Eigenvectors required to have negative eigenvalues: A9 A27 A23 A10 A16 1 0.22859 -0.22799 0.22422 -0.22258 -0.21188 A34 A30 A17 D22 D44 1 0.21017 -0.20773 0.20407 -0.16602 -0.15994 RFO step: Lambda0=1.766759948D-05 Lambda=-3.58278433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.400 Iteration 1 RMS(Cart)= 0.02917037 RMS(Int)= 0.00078315 Iteration 2 RMS(Cart)= 0.00079406 RMS(Int)= 0.00023135 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00023135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03363 0.00004 0.00000 0.00002 0.00002 2.03365 R2 2.59797 -0.00157 0.00000 0.00262 0.00260 2.60057 R3 2.61422 -0.00425 0.00000 -0.00431 -0.00430 2.60992 R4 2.02625 0.00002 0.00000 0.00025 0.00025 2.02651 R5 2.00387 -0.00238 0.00000 -0.00142 -0.00151 2.00235 R6 4.00895 0.01583 0.00000 0.09970 0.09968 4.10863 R7 4.09965 0.01370 0.00000 0.08563 0.08568 4.18533 R8 2.02651 0.00020 0.00000 0.00048 0.00048 2.02699 R9 1.99965 -0.00094 0.00000 -0.00043 -0.00050 1.99915 R10 3.87569 0.01858 0.00000 0.11909 0.11904 3.99473 R11 3.96756 0.01615 0.00000 0.10420 0.10422 4.07178 R12 2.03350 0.00005 0.00000 -0.00002 -0.00002 2.03348 R13 2.59945 -0.00107 0.00000 0.00242 0.00241 2.60186 R14 2.61461 -0.00433 0.00000 -0.00439 -0.00437 2.61024 R15 2.02654 0.00006 0.00000 0.00023 0.00023 2.02676 R16 2.00269 -0.00227 0.00000 -0.00151 -0.00144 2.00125 R17 2.02660 0.00023 0.00000 0.00050 0.00050 2.02711 R18 1.99791 -0.00100 0.00000 -0.00050 -0.00039 1.99752 A1 2.06548 0.00061 0.00000 0.00091 0.00094 2.06643 A2 2.05967 0.00059 0.00000 0.00301 0.00304 2.06271 A3 2.15587 -0.00140 0.00000 -0.00568 -0.00611 2.14977 A4 2.12300 -0.00028 0.00000 -0.00199 -0.00239 2.12061 A5 2.10886 0.00012 0.00000 -0.00144 -0.00236 2.10650 A6 1.51961 0.00022 0.00000 -0.00687 -0.00690 1.51272 A7 2.04477 -0.00047 0.00000 -0.00376 -0.00442 2.04034 A8 1.50708 -0.00035 0.00000 -0.00729 -0.00729 1.49979 A9 1.79693 0.00529 0.00000 0.07383 0.07378 1.87071 A10 1.34848 -0.00527 0.00000 -0.07289 -0.07305 1.27542 A11 2.10832 -0.00063 0.00000 -0.00132 -0.00164 2.10668 A12 2.12589 0.00056 0.00000 -0.00243 -0.00314 2.12275 A13 1.61638 -0.00007 0.00000 -0.01132 -0.01142 1.60496 A14 2.03671 -0.00069 0.00000 -0.00448 -0.00483 2.03187 A15 1.48356 -0.00140 0.00000 -0.01147 -0.01134 1.47222 A16 1.75597 0.00586 0.00000 0.07203 0.07199 1.82796 A17 1.37798 -0.00582 0.00000 -0.07057 -0.07075 1.30723 A18 2.06300 0.00033 0.00000 0.00105 0.00108 2.06408 A19 2.05806 0.00031 0.00000 0.00332 0.00335 2.06142 A20 2.16040 -0.00079 0.00000 -0.00588 -0.00628 2.15411 A21 1.52314 0.00007 0.00000 -0.00547 -0.00558 1.51756 A22 1.54920 -0.00157 0.00000 -0.01541 -0.01542 1.53378 A23 1.74658 0.00622 0.00000 0.07935 0.07945 1.82603 A24 2.12057 -0.00040 0.00000 -0.00186 -0.00226 2.11831 A25 2.11333 0.00041 0.00000 -0.00082 -0.00191 2.11142 A26 2.04318 -0.00056 0.00000 -0.00412 -0.00455 2.03863 A27 1.39030 -0.00627 0.00000 -0.08031 -0.08019 1.31011 A28 1.64508 -0.00189 0.00000 -0.01817 -0.01831 1.62677 A29 1.49492 -0.00121 0.00000 -0.01086 -0.01080 1.48412 A30 1.70621 0.00700 0.00000 0.07800 0.07812 1.78434 A31 2.10774 -0.00049 0.00000 -0.00125 -0.00158 2.10616 A32 2.12890 0.00049 0.00000 -0.00206 -0.00263 2.12627 A33 2.03566 -0.00062 0.00000 -0.00438 -0.00483 2.03083 A34 1.42088 -0.00701 0.00000 -0.07861 -0.07848 1.34240 D1 -0.05492 -0.00281 0.00000 -0.03015 -0.03015 -0.08507 D2 -3.07019 0.00328 0.00000 0.03915 0.03907 -3.03112 D3 1.40922 -0.00304 0.00000 -0.04282 -0.04276 1.36646 D4 -3.12453 0.00042 0.00000 -0.00091 -0.00092 -3.12545 D5 0.14338 0.00650 0.00000 0.06839 0.06829 0.21168 D6 -1.66039 0.00018 0.00000 -0.01358 -0.01354 -1.67392 D7 0.05835 0.00213 0.00000 0.02390 0.02392 0.08226 D8 3.02667 -0.00325 0.00000 -0.03416 -0.03408 2.99259 D9 -1.43803 0.00381 0.00000 0.04399 0.04387 -1.39416 D10 3.12818 -0.00108 0.00000 -0.00533 -0.00533 3.12285 D11 -0.18668 -0.00647 0.00000 -0.06339 -0.06332 -0.25000 D12 1.63180 0.00059 0.00000 0.01476 0.01463 1.64643 D13 -1.62557 -0.00326 0.00000 -0.03676 -0.03673 -1.66230 D14 1.63687 0.00255 0.00000 0.02942 0.02928 1.66614 D15 0.02147 0.00029 0.00000 0.00010 0.00018 0.02165 D16 2.06795 -0.00020 0.00000 0.00159 0.00161 2.06955 D17 -2.08633 -0.00047 0.00000 0.00105 0.00076 -2.08557 D18 -0.04359 -0.00079 0.00000 -0.00107 -0.00125 -0.04484 D19 2.07102 -0.00005 0.00000 0.00109 0.00127 2.07229 D20 -2.08954 -0.00035 0.00000 0.00059 0.00056 -2.08898 D21 -0.04255 -0.00080 0.00000 -0.00117 -0.00134 -0.04389 D22 1.63513 0.00422 0.00000 0.03589 0.03592 1.67105 D23 -1.67299 -0.00096 0.00000 -0.01963 -0.01943 -1.69242 D24 -0.10723 0.00027 0.00000 0.00268 0.00262 -0.10461 D25 -1.93498 -0.00115 0.00000 -0.00739 -0.00739 -1.94237 D26 2.24164 -0.00052 0.00000 -0.00690 -0.00682 2.23482 D27 0.21255 0.00044 0.00000 -0.00007 0.00002 0.21257 D28 -1.94106 -0.00078 0.00000 -0.00724 -0.00707 -1.94813 D29 2.23760 -0.00032 0.00000 -0.00635 -0.00621 2.23138 D30 0.20743 0.00056 0.00000 0.00067 0.00071 0.20814 D31 1.46453 -0.00416 0.00000 -0.04968 -0.04970 1.41484 D32 -0.05165 -0.00239 0.00000 -0.02835 -0.02834 -0.07999 D33 -3.07126 0.00318 0.00000 0.03974 0.03973 -3.03153 D34 -1.61246 -0.00125 0.00000 -0.02164 -0.02168 -1.63414 D35 -3.12864 0.00052 0.00000 -0.00031 -0.00033 -3.12897 D36 0.13494 0.00608 0.00000 0.06778 0.06775 0.20268 D37 -1.47845 0.00406 0.00000 0.04644 0.04642 -1.43204 D38 0.04817 0.00151 0.00000 0.02296 0.02297 0.07114 D39 3.02639 -0.00318 0.00000 -0.03462 -0.03462 2.99178 D40 1.59871 0.00116 0.00000 0.01840 0.01836 1.61707 D41 3.12533 -0.00139 0.00000 -0.00508 -0.00509 3.12024 D42 -0.17963 -0.00609 0.00000 -0.06266 -0.06267 -0.24230 D43 0.02108 0.00028 0.00000 0.00000 0.00009 0.02118 D44 -1.60032 -0.00370 0.00000 -0.04195 -0.04192 -1.64224 D45 1.65805 0.00163 0.00000 0.02309 0.02302 1.68107 D46 -0.10567 0.00028 0.00000 0.00315 0.00298 -0.10269 D47 1.63937 0.00273 0.00000 0.03206 0.03210 1.67147 D48 -1.65921 -0.00178 0.00000 -0.02301 -0.02286 -1.68207 Item Value Threshold Converged? Maximum Force 0.018584 0.000450 NO RMS Force 0.004203 0.000300 NO Maximum Displacement 0.084502 0.001800 NO RMS Displacement 0.029515 0.001200 NO Predicted change in Energy=-1.384172D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741583 -1.772799 1.914042 2 1 0 -0.139120 -1.731913 2.531139 3 6 0 0.792794 -2.710260 0.907878 4 1 0 0.016466 -3.439116 0.781047 5 1 0 1.678641 -2.850179 0.343568 6 6 0 1.712122 -0.807494 2.097627 7 1 0 1.623733 -0.084831 2.885341 8 1 0 2.653626 -0.869461 1.619197 9 6 0 1.412073 -0.529815 -0.667027 10 1 0 2.249312 -0.590699 -1.340268 11 6 0 0.398639 -1.452028 -0.801865 12 1 0 0.398462 -2.168734 -1.599752 13 1 0 -0.489468 -1.373365 -0.230384 14 6 0 1.462332 0.401901 0.351458 15 1 0 2.283637 1.087945 0.425505 16 1 0 0.624196 0.605527 0.962528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076159 0.000000 3 C 1.376162 2.112014 0.000000 4 H 2.141515 2.449811 1.072382 0.000000 5 H 2.122550 3.056182 1.059599 1.816882 0.000000 6 C 1.381109 2.114138 2.425115 3.396184 2.692658 7 H 2.137954 2.438440 3.390235 4.273475 3.756432 8 H 2.135149 3.061845 2.712418 3.776273 2.549720 9 C 2.942190 3.752267 2.760104 3.536760 2.544888 10 H 3.776392 4.689859 3.415866 4.195123 2.875103 11 C 2.756203 3.387689 2.159103 2.569083 2.214780 12 H 3.552640 4.188565 2.595565 2.725436 2.424813 13 H 2.504715 2.806655 2.174195 2.355056 2.685349 14 C 2.773170 3.445116 3.231630 4.126559 3.259276 15 H 3.574567 4.272593 4.108729 5.075506 3.985167 16 H 2.564292 2.916645 3.320520 4.094070 3.665634 6 7 8 9 10 6 C 0.000000 7 H 1.072636 0.000000 8 H 1.057906 1.810924 0.000000 9 C 2.794717 3.586381 2.623668 0.000000 10 H 3.486359 4.301514 2.999935 1.076072 0.000000 11 C 3.247724 4.118928 3.359448 1.376846 2.111103 12 H 4.153226 5.095096 4.139506 2.140897 2.446051 13 H 3.253742 3.979155 3.681563 2.125580 3.057012 14 C 2.138724 2.585251 2.154694 1.381279 2.113417 15 H 2.591392 2.803867 2.322333 2.137848 2.436592 16 H 2.113920 2.274396 2.593335 2.136632 3.061834 11 12 13 14 15 11 C 0.000000 12 H 1.072517 0.000000 13 H 1.059015 1.815544 0.000000 14 C 2.428713 3.398118 2.701783 0.000000 15 H 3.392803 4.273348 3.765414 1.072698 0.000000 16 H 2.719832 3.783220 2.565014 1.057043 1.809659 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 -1.446564 -0.062475 -0.234779 2 1 0 -2.037071 -0.114930 -1.132926 3 6 0 -0.990728 -1.237251 0.318336 4 1 0 -1.274900 -2.191482 -0.080026 5 1 0 -0.492447 -1.237212 1.253465 6 6 0 -1.088232 1.184585 0.238404 7 1 0 -1.453902 2.075466 -0.233999 8 1 0 -0.625386 1.308027 1.181644 9 6 0 1.458038 0.032736 0.224245 10 1 0 2.085578 0.026095 1.098361 11 6 0 1.073555 -1.175921 -0.311504 12 1 0 1.444433 -2.103217 0.079476 13 1 0 0.540310 -1.222127 -1.225301 14 6 0 0.996152 1.250387 -0.236101 15 1 0 1.310318 2.165473 0.227147 16 1 0 0.489745 1.341544 -1.159456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6368452 3.7947141 2.3467196 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 230.1391794749 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= 9.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000468 0.004481 0.002457 Ang= -0.59 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=4724420. 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) = -231.585159605 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009724300 -0.011826247 0.015636835 2 1 -0.001330136 0.001908498 -0.002045358 3 6 0.002300955 0.009642493 -0.011578394 4 1 0.001076103 -0.001702655 0.002013677 5 1 0.012098563 -0.016152306 0.010820793 6 6 0.000701664 -0.000303668 -0.012458898 7 1 0.000570823 -0.000348500 0.000683724 8 1 0.015217615 -0.014858593 0.014141200 9 6 -0.007496804 0.014323754 -0.011448384 10 1 0.001538855 -0.002168196 0.002109413 11 6 0.001118926 -0.005412064 0.014792658 12 1 -0.000583343 0.001098629 -0.001197874 13 1 -0.015315584 0.014187756 -0.014387244 14 6 -0.003890045 -0.008234594 0.007406596 15 1 -0.000305870 0.000792694 -0.000471392 16 1 -0.015426022 0.019052998 -0.014017351 ------------------------------------------------------------------- Cartesian Forces: Max 0.019052998 RMS 0.009462367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015456835 RMS 0.003662173 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 --- -0.05727 0.00664 0.00765 0.01244 0.01420 Eigenvalues --- 0.01602 0.01682 0.01737 0.02544 0.02585 Eigenvalues --- 0.02680 0.02930 0.02970 0.03204 0.03306 Eigenvalues --- 0.04584 0.04897 0.05697 0.06985 0.07181 Eigenvalues --- 0.08387 0.08657 0.08798 0.10241 0.14968 Eigenvalues --- 0.15161 0.15269 0.17805 0.30364 0.31913 Eigenvalues --- 0.32324 0.36164 0.38643 0.39091 0.39803 Eigenvalues --- 0.40207 0.40271 0.40317 0.40404 0.44036 Eigenvalues --- 0.48153 0.54162 Eigenvectors required to have negative eigenvalues: A9 A27 A23 A10 A16 1 0.22773 -0.22688 0.22376 -0.22243 -0.20953 A34 A30 A17 D22 D44 1 0.20769 -0.20583 0.20265 -0.16877 -0.16293 RFO step: Lambda0=2.891915166D-06 Lambda=-3.05657346D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.432 Iteration 1 RMS(Cart)= 0.02954161 RMS(Int)= 0.00086437 Iteration 2 RMS(Cart)= 0.00082802 RMS(Int)= 0.00028961 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00028961 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03365 -0.00001 0.00000 -0.00023 -0.00023 2.03342 R2 2.60057 -0.00053 0.00000 0.00318 0.00316 2.60372 R3 2.60992 -0.00235 0.00000 -0.00150 -0.00147 2.60844 R4 2.02651 0.00014 0.00000 0.00062 0.00062 2.02713 R5 2.00235 -0.00051 0.00000 0.00230 0.00219 2.00454 R6 4.10863 0.01290 0.00000 0.09571 0.09567 4.20430 R7 4.18533 0.01117 0.00000 0.08140 0.08145 4.26677 R8 2.02699 0.00022 0.00000 0.00070 0.00070 2.02768 R9 1.99915 0.00029 0.00000 0.00243 0.00237 2.00152 R10 3.99473 0.01546 0.00000 0.11853 0.11847 4.11320 R11 4.07178 0.01351 0.00000 0.10387 0.10391 4.17570 R12 2.03348 0.00000 0.00000 -0.00024 -0.00024 2.03324 R13 2.60186 -0.00020 0.00000 0.00288 0.00285 2.60472 R14 2.61024 -0.00239 0.00000 -0.00164 -0.00162 2.60862 R15 2.02676 0.00016 0.00000 0.00054 0.00054 2.02731 R16 2.00125 -0.00046 0.00000 0.00234 0.00239 2.00364 R17 2.02711 0.00024 0.00000 0.00070 0.00070 2.02780 R18 1.99752 0.00026 0.00000 0.00257 0.00270 2.00022 A1 2.06643 0.00050 0.00000 0.00162 0.00160 2.06803 A2 2.06271 0.00052 0.00000 0.00319 0.00317 2.06588 A3 2.14977 -0.00129 0.00000 -0.00789 -0.00842 2.14134 A4 2.12061 -0.00037 0.00000 -0.00296 -0.00342 2.11719 A5 2.10650 -0.00009 0.00000 -0.00421 -0.00537 2.10114 A6 1.51272 0.00019 0.00000 -0.00287 -0.00289 1.50983 A7 2.04034 -0.00051 0.00000 -0.00516 -0.00597 2.03438 A8 1.49979 -0.00028 0.00000 -0.00469 -0.00471 1.49508 A9 1.87071 0.00521 0.00000 0.07319 0.07318 1.94389 A10 1.27542 -0.00523 0.00000 -0.07277 -0.07298 1.20245 A11 2.10668 -0.00059 0.00000 -0.00251 -0.00291 2.10377 A12 2.12275 0.00026 0.00000 -0.00382 -0.00466 2.11809 A13 1.60496 -0.00027 0.00000 -0.01130 -0.01140 1.59357 A14 2.03187 -0.00065 0.00000 -0.00603 -0.00654 2.02533 A15 1.47222 -0.00106 0.00000 -0.00859 -0.00846 1.46376 A16 1.82796 0.00557 0.00000 0.07518 0.07513 1.90309 A17 1.30723 -0.00557 0.00000 -0.07384 -0.07402 1.23321 A18 2.06408 0.00035 0.00000 0.00211 0.00210 2.06618 A19 2.06142 0.00034 0.00000 0.00364 0.00363 2.06505 A20 2.15411 -0.00091 0.00000 -0.00850 -0.00903 2.14508 A21 1.51756 0.00007 0.00000 -0.00182 -0.00192 1.51565 A22 1.53378 -0.00129 0.00000 -0.01228 -0.01231 1.52147 A23 1.82603 0.00604 0.00000 0.07940 0.07957 1.90560 A24 2.11831 -0.00043 0.00000 -0.00244 -0.00291 2.11541 A25 2.11142 0.00007 0.00000 -0.00440 -0.00574 2.10567 A26 2.03863 -0.00054 0.00000 -0.00506 -0.00567 2.03296 A27 1.31011 -0.00604 0.00000 -0.07986 -0.07982 1.23029 A28 1.62677 -0.00161 0.00000 -0.01691 -0.01704 1.60973 A29 1.48412 -0.00098 0.00000 -0.00882 -0.00875 1.47537 A30 1.78434 0.00654 0.00000 0.08145 0.08156 1.86590 A31 2.10616 -0.00050 0.00000 -0.00231 -0.00273 2.10343 A32 2.12627 0.00027 0.00000 -0.00356 -0.00433 2.12194 A33 2.03083 -0.00062 0.00000 -0.00597 -0.00656 2.02427 A34 1.34240 -0.00651 0.00000 -0.08130 -0.08119 1.26121 D1 -0.08507 -0.00288 0.00000 -0.03669 -0.03666 -0.12172 D2 -3.03112 0.00315 0.00000 0.03974 0.03961 -2.99151 D3 1.36646 -0.00305 0.00000 -0.04362 -0.04354 1.32292 D4 -3.12545 0.00024 0.00000 -0.00049 -0.00048 -3.12593 D5 0.21168 0.00627 0.00000 0.07593 0.07579 0.28746 D6 -1.67392 0.00007 0.00000 -0.00743 -0.00736 -1.68129 D7 0.08226 0.00220 0.00000 0.03007 0.03008 0.11234 D8 2.99259 -0.00298 0.00000 -0.03506 -0.03494 2.95766 D9 -1.39416 0.00359 0.00000 0.04671 0.04657 -1.34759 D10 3.12285 -0.00091 0.00000 -0.00614 -0.00614 3.11671 D11 -0.25000 -0.00609 0.00000 -0.07127 -0.07116 -0.32116 D12 1.64643 0.00047 0.00000 0.01050 0.01035 1.65678 D13 -1.66230 -0.00326 0.00000 -0.04071 -0.04058 -1.70288 D14 1.66614 0.00250 0.00000 0.03208 0.03192 1.69806 D15 0.02165 0.00024 0.00000 0.00048 0.00056 0.02221 D16 2.06955 -0.00004 0.00000 0.00156 0.00164 2.07120 D17 -2.08557 -0.00040 0.00000 -0.00055 -0.00091 -2.08648 D18 -0.04484 -0.00062 0.00000 -0.00177 -0.00198 -0.04682 D19 2.07229 0.00005 0.00000 0.00070 0.00095 2.07324 D20 -2.08898 -0.00027 0.00000 -0.00056 -0.00070 -2.08968 D21 -0.04389 -0.00063 0.00000 -0.00185 -0.00206 -0.04595 D22 1.67105 0.00378 0.00000 0.03974 0.03975 1.71080 D23 -1.69242 -0.00118 0.00000 -0.02231 -0.02205 -1.71447 D24 -0.10461 0.00021 0.00000 0.00388 0.00379 -0.10082 D25 -1.94237 -0.00112 0.00000 -0.01126 -0.01132 -1.95369 D26 2.23482 -0.00058 0.00000 -0.00998 -0.00981 2.22502 D27 0.21257 0.00026 0.00000 -0.00296 -0.00289 0.20968 D28 -1.94813 -0.00082 0.00000 -0.01069 -0.01061 -1.95874 D29 2.23138 -0.00041 0.00000 -0.00939 -0.00918 2.22220 D30 0.20814 0.00036 0.00000 -0.00225 -0.00221 0.20593 D31 1.41484 -0.00399 0.00000 -0.05066 -0.05065 1.36418 D32 -0.07999 -0.00257 0.00000 -0.03535 -0.03532 -0.11531 D33 -3.03153 0.00314 0.00000 0.04076 0.04068 -2.99085 D34 -1.63414 -0.00111 0.00000 -0.01534 -0.01535 -1.64948 D35 -3.12897 0.00032 0.00000 -0.00003 -0.00001 -3.12898 D36 0.20268 0.00602 0.00000 0.07608 0.07599 0.27867 D37 -1.43204 0.00389 0.00000 0.05002 0.04995 -1.38208 D38 0.07114 0.00178 0.00000 0.02974 0.02974 0.10088 D39 2.99178 -0.00297 0.00000 -0.03577 -0.03574 2.95604 D40 1.61707 0.00101 0.00000 0.01467 0.01459 1.63166 D41 3.12024 -0.00110 0.00000 -0.00561 -0.00562 3.11463 D42 -0.24230 -0.00585 0.00000 -0.07112 -0.07110 -0.31340 D43 0.02118 0.00023 0.00000 0.00041 0.00050 0.02168 D44 -1.64224 -0.00367 0.00000 -0.04578 -0.04561 -1.68785 D45 1.68107 0.00178 0.00000 0.02672 0.02665 1.70771 D46 -0.10269 0.00021 0.00000 0.00414 0.00395 -0.09873 D47 1.67147 0.00276 0.00000 0.03739 0.03741 1.70888 D48 -1.68207 -0.00179 0.00000 -0.02503 -0.02483 -1.70690 Item Value Threshold Converged? Maximum Force 0.015457 0.000450 NO RMS Force 0.003662 0.000300 NO Maximum Displacement 0.087985 0.001800 NO RMS Displacement 0.029894 0.001200 NO Predicted change in Energy=-1.250803D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.755709 -1.769764 1.898911 2 1 0 -0.135840 -1.709393 2.498374 3 6 0 0.804977 -2.703005 0.886462 4 1 0 0.027499 -3.431449 0.761542 5 1 0 1.711848 -2.883275 0.366560 6 6 0 1.730693 -0.808665 2.074993 7 1 0 1.646130 -0.084027 2.861813 8 1 0 2.689734 -0.909739 1.636991 9 6 0 1.401537 -0.532091 -0.648542 10 1 0 2.254862 -0.613641 -1.298802 11 6 0 0.387930 -1.457065 -0.778511 12 1 0 0.390905 -2.176779 -1.574069 13 1 0 -0.526191 -1.334205 -0.255558 14 6 0 1.440453 0.399719 0.369192 15 1 0 2.261144 1.086535 0.448071 16 1 0 0.577636 0.641524 0.932606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076039 0.000000 3 C 1.377832 2.114394 0.000000 4 H 2.141284 2.451273 1.072710 0.000000 5 H 2.121841 3.055581 1.060759 1.814811 0.000000 6 C 1.380329 2.115303 2.420347 3.391904 2.687583 7 H 2.135823 2.439123 3.386532 4.270403 3.750519 8 H 2.132767 3.060277 2.707657 3.770004 2.542656 9 C 2.904901 3.694949 2.724884 3.504654 2.579688 10 H 3.716107 4.618947 3.353057 4.140798 2.866972 11 C 2.720594 3.328059 2.120951 2.529796 2.257880 12 H 3.515726 4.132880 2.550016 2.676068 2.451543 13 H 2.544547 2.806649 2.224822 2.395724 2.792036 14 C 2.741454 3.386217 3.209096 4.102222 3.294193 15 H 3.539734 4.215031 4.083286 5.049714 4.008461 16 H 2.603798 2.913329 3.352565 4.113517 3.745804 6 7 8 9 10 6 C 0.000000 7 H 1.073004 0.000000 8 H 1.059161 1.808618 0.000000 9 C 2.757260 3.547278 2.650610 0.000000 10 H 3.419837 4.238132 2.982561 1.075942 0.000000 11 C 3.219615 4.089041 3.381201 1.378357 2.113647 12 H 4.120973 5.062830 4.147398 2.140788 2.448164 13 H 3.286516 3.999991 3.755541 2.124608 3.056440 14 C 2.110495 2.547444 2.209683 1.380422 2.114797 15 H 2.553437 2.752201 2.362696 2.135751 2.437663 16 H 2.176611 2.321625 2.713583 2.134529 3.060671 11 12 13 14 15 11 C 0.000000 12 H 1.072805 0.000000 13 H 1.060279 1.813688 0.000000 14 C 2.423359 3.393546 2.695273 0.000000 15 H 3.388706 4.270369 3.758232 1.073066 0.000000 16 H 2.714403 3.776389 2.556105 1.058470 1.807486 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 -1.426939 -0.053443 -0.246304 2 1 0 -1.977865 -0.098965 -1.169488 3 6 0 -0.979516 -1.231515 0.310813 4 1 0 -1.263198 -2.183093 -0.095057 5 1 0 -0.554526 -1.238039 1.282693 6 6 0 -1.065593 1.186303 0.241310 7 1 0 -1.416385 2.082315 -0.233498 8 1 0 -0.671658 1.301087 1.217764 9 6 0 1.436165 0.027130 0.238045 10 1 0 2.019292 0.017052 1.142209 11 6 0 1.049217 -1.178953 -0.305557 12 1 0 1.405114 -2.108610 0.094424 13 1 0 0.593801 -1.219330 -1.262195 14 6 0 0.988725 1.242739 -0.239089 15 1 0 1.295603 2.158231 0.229068 16 1 0 0.557476 1.335790 -1.201235 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6243807 3.8824535 2.3909310 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 230.9287977281 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= 9.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000422 0.004953 0.002522 Ang= -0.64 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=4724477. 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) = -231.597402333 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.007927682 -0.011472799 0.015322956 2 1 -0.001248067 0.001929926 -0.002110897 3 6 0.000940947 0.009636182 -0.011824342 4 1 0.001003093 -0.001745180 0.002112272 5 1 0.010178725 -0.013720769 0.008756623 6 6 0.000156410 0.001998679 -0.011767440 7 1 0.000681162 -0.000596634 0.000991021 8 1 0.012864257 -0.012475826 0.011540424 9 6 -0.006414909 0.013426384 -0.012454116 10 1 0.001457570 -0.002155073 0.002221582 11 6 0.001723483 -0.006490989 0.014521093 12 1 -0.000652866 0.001300181 -0.001473282 13 1 -0.012976696 0.011645133 -0.012087423 14 6 -0.002165038 -0.007975049 0.008678958 15 1 -0.000422697 0.001033842 -0.000767802 16 1 -0.013053056 0.015661991 -0.011659625 ------------------------------------------------------------------- Cartesian Forces: Max 0.015661991 RMS 0.008470411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012334696 RMS 0.003055432 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 --- -0.05715 0.00740 0.01013 0.01285 0.01415 Eigenvalues --- 0.01592 0.01680 0.01739 0.02554 0.02576 Eigenvalues --- 0.02674 0.02919 0.03038 0.03258 0.03329 Eigenvalues --- 0.04499 0.04814 0.05592 0.06941 0.07122 Eigenvalues --- 0.08309 0.08497 0.08653 0.10087 0.14894 Eigenvalues --- 0.15093 0.15179 0.17662 0.29701 0.31821 Eigenvalues --- 0.31923 0.36069 0.38635 0.39089 0.39924 Eigenvalues --- 0.40206 0.40270 0.40315 0.40414 0.43996 Eigenvalues --- 0.48138 0.54210 Eigenvectors required to have negative eigenvalues: A9 A27 A23 A10 A16 1 -0.22717 0.22617 -0.22369 0.22256 0.20712 A34 A30 A17 D22 D44 1 -0.20522 0.20385 -0.20117 0.17132 0.16589 RFO step: Lambda0=6.302431875D-10 Lambda=-2.36584563D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.493 Iteration 1 RMS(Cart)= 0.02907055 RMS(Int)= 0.00097427 Iteration 2 RMS(Cart)= 0.00085042 RMS(Int)= 0.00038952 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00038952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03342 -0.00003 0.00000 -0.00046 -0.00046 2.03296 R2 2.60372 0.00040 0.00000 0.00468 0.00466 2.60838 R3 2.60844 -0.00098 0.00000 0.00086 0.00089 2.60934 R4 2.02713 0.00021 0.00000 0.00101 0.00101 2.02814 R5 2.00454 0.00062 0.00000 0.00525 0.00513 2.00968 R6 4.20430 0.01014 0.00000 0.09447 0.09441 4.29872 R7 4.26677 0.00876 0.00000 0.07944 0.07950 4.34628 R8 2.02768 0.00027 0.00000 0.00103 0.00103 2.02871 R9 2.00152 0.00119 0.00000 0.00536 0.00530 2.00682 R10 4.11320 0.01233 0.00000 0.12010 0.12002 4.23322 R11 4.17570 0.01082 0.00000 0.10520 0.10526 4.28096 R12 2.03324 -0.00002 0.00000 -0.00046 -0.00046 2.03278 R13 2.60472 0.00061 0.00000 0.00429 0.00426 2.60898 R14 2.60862 -0.00097 0.00000 0.00065 0.00067 2.60929 R15 2.02731 0.00022 0.00000 0.00090 0.00090 2.02821 R16 2.00364 0.00061 0.00000 0.00538 0.00543 2.00907 R17 2.02780 0.00028 0.00000 0.00100 0.00100 2.02880 R18 2.00022 0.00116 0.00000 0.00561 0.00573 2.00595 A1 2.06803 0.00043 0.00000 0.00194 0.00181 2.06984 A2 2.06588 0.00044 0.00000 0.00323 0.00311 2.06899 A3 2.14134 -0.00123 0.00000 -0.01064 -0.01136 2.12998 A4 2.11719 -0.00048 0.00000 -0.00518 -0.00581 2.11137 A5 2.10114 -0.00023 0.00000 -0.00702 -0.00851 2.09263 A6 1.50983 0.00035 0.00000 0.00349 0.00350 1.51333 A7 2.03438 -0.00055 0.00000 -0.00736 -0.00840 2.02598 A8 1.49508 -0.00008 0.00000 -0.00021 -0.00022 1.49486 A9 1.94389 0.00445 0.00000 0.07078 0.07081 2.01470 A10 1.20245 -0.00452 0.00000 -0.07099 -0.07122 1.13123 A11 2.10377 -0.00059 0.00000 -0.00387 -0.00440 2.09937 A12 2.11809 0.00002 0.00000 -0.00700 -0.00810 2.10998 A13 1.59357 -0.00020 0.00000 -0.00877 -0.00877 1.58480 A14 2.02533 -0.00059 0.00000 -0.00769 -0.00848 2.01685 A15 1.46376 -0.00059 0.00000 -0.00260 -0.00253 1.46123 A16 1.90309 0.00470 0.00000 0.07617 0.07614 1.97923 A17 1.23321 -0.00472 0.00000 -0.07493 -0.07514 1.15807 A18 2.06618 0.00036 0.00000 0.00274 0.00263 2.06881 A19 2.06505 0.00033 0.00000 0.00387 0.00376 2.06881 A20 2.14508 -0.00100 0.00000 -0.01168 -0.01242 2.13266 A21 1.51565 0.00023 0.00000 0.00398 0.00391 1.51955 A22 1.52147 -0.00086 0.00000 -0.00748 -0.00752 1.51395 A23 1.90560 0.00519 0.00000 0.07811 0.07834 1.98394 A24 2.11541 -0.00050 0.00000 -0.00437 -0.00499 2.11041 A25 2.10567 -0.00016 0.00000 -0.00784 -0.00952 2.09615 A26 2.03296 -0.00054 0.00000 -0.00699 -0.00788 2.02508 A27 1.23029 -0.00515 0.00000 -0.07803 -0.07805 1.15224 A28 1.60973 -0.00115 0.00000 -0.01308 -0.01311 1.59662 A29 1.47537 -0.00061 0.00000 -0.00385 -0.00384 1.47153 A30 1.86590 0.00552 0.00000 0.08318 0.08331 1.94921 A31 2.10343 -0.00053 0.00000 -0.00347 -0.00402 2.09941 A32 2.12194 0.00004 0.00000 -0.00728 -0.00839 2.11356 A33 2.02427 -0.00057 0.00000 -0.00750 -0.00838 2.01590 A34 1.26121 -0.00543 0.00000 -0.08206 -0.08202 1.17919 D1 -0.12172 -0.00287 0.00000 -0.04666 -0.04659 -0.16831 D2 -2.99151 0.00271 0.00000 0.03988 0.03968 -2.95183 D3 1.32292 -0.00268 0.00000 -0.04403 -0.04390 1.27902 D4 -3.12593 0.00014 0.00000 0.00013 0.00016 -3.12577 D5 0.28746 0.00573 0.00000 0.08667 0.08643 0.37389 D6 -1.68129 0.00033 0.00000 0.00276 0.00285 -1.67844 D7 0.11234 0.00226 0.00000 0.03991 0.03989 0.15223 D8 2.95766 -0.00250 0.00000 -0.03598 -0.03580 2.92186 D9 -1.34759 0.00304 0.00000 0.04795 0.04777 -1.29982 D10 3.11671 -0.00075 0.00000 -0.00692 -0.00693 3.10978 D11 -0.32116 -0.00551 0.00000 -0.08281 -0.08263 -0.40378 D12 1.65678 0.00003 0.00000 0.00112 0.00095 1.65773 D13 -1.70288 -0.00302 0.00000 -0.04577 -0.04556 -1.74843 D14 1.69806 0.00231 0.00000 0.03648 0.03624 1.73430 D15 0.02221 0.00022 0.00000 0.00151 0.00160 0.02380 D16 2.07120 0.00009 0.00000 0.00171 0.00190 2.07310 D17 -2.08648 -0.00043 0.00000 -0.00394 -0.00438 -2.09086 D18 -0.04682 -0.00055 0.00000 -0.00395 -0.00420 -0.05102 D19 2.07324 0.00013 0.00000 0.00064 0.00101 2.07425 D20 -2.08968 -0.00031 0.00000 -0.00341 -0.00368 -2.09336 D21 -0.04595 -0.00055 0.00000 -0.00402 -0.00429 -0.05024 D22 1.71080 0.00329 0.00000 0.04536 0.04527 1.75607 D23 -1.71447 -0.00127 0.00000 -0.02669 -0.02637 -1.74084 D24 -0.10082 0.00019 0.00000 0.00583 0.00572 -0.09509 D25 -1.95369 -0.00110 0.00000 -0.01589 -0.01604 -1.96972 D26 2.22502 -0.00056 0.00000 -0.01306 -0.01273 2.21229 D27 0.20968 0.00005 0.00000 -0.00751 -0.00748 0.20220 D28 -1.95874 -0.00085 0.00000 -0.01474 -0.01483 -1.97357 D29 2.22220 -0.00043 0.00000 -0.01245 -0.01210 2.21010 D30 0.20593 0.00013 0.00000 -0.00673 -0.00672 0.19921 D31 1.36418 -0.00346 0.00000 -0.05163 -0.05157 1.31261 D32 -0.11531 -0.00264 0.00000 -0.04577 -0.04569 -0.16100 D33 -2.99085 0.00275 0.00000 0.04121 0.04105 -2.94979 D34 -1.64948 -0.00060 0.00000 -0.00499 -0.00496 -1.65445 D35 -3.12898 0.00021 0.00000 0.00087 0.00092 -3.12806 D36 0.27867 0.00560 0.00000 0.08785 0.08766 0.36633 D37 -1.38208 0.00336 0.00000 0.05266 0.05256 -1.32952 D38 0.10088 0.00199 0.00000 0.04054 0.04051 0.14139 D39 2.95604 -0.00254 0.00000 -0.03687 -0.03678 2.91925 D40 1.63166 0.00052 0.00000 0.00597 0.00587 1.63754 D41 3.11463 -0.00085 0.00000 -0.00615 -0.00617 3.10845 D42 -0.31340 -0.00538 0.00000 -0.08356 -0.08347 -0.39687 D43 0.02168 0.00022 0.00000 0.00147 0.00158 0.02325 D44 -1.68785 -0.00336 0.00000 -0.05059 -0.05032 -1.73817 D45 1.70771 0.00179 0.00000 0.03204 0.03189 1.73961 D46 -0.09873 0.00017 0.00000 0.00582 0.00562 -0.09311 D47 1.70888 0.00263 0.00000 0.04467 0.04456 1.75344 D48 -1.70690 -0.00170 0.00000 -0.02880 -0.02856 -1.73547 Item Value Threshold Converged? Maximum Force 0.012335 0.000450 NO RMS Force 0.003055 0.000300 NO Maximum Displacement 0.089089 0.001800 NO RMS Displacement 0.029397 0.001200 NO Predicted change in Energy=-1.062276D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.770316 -1.769089 1.888615 2 1 0 -0.131215 -1.687367 2.469908 3 6 0 0.815216 -2.694926 0.865861 4 1 0 0.037163 -3.424516 0.746749 5 1 0 1.741152 -2.917315 0.392399 6 6 0 1.749608 -0.809347 2.051389 7 1 0 1.671613 -0.084499 2.839434 8 1 0 2.724549 -0.952530 1.655461 9 6 0 1.390941 -0.531243 -0.634536 10 1 0 2.260652 -0.632841 -1.259363 11 6 0 0.379161 -1.462707 -0.756023 12 1 0 0.384843 -2.182405 -1.552225 13 1 0 -0.559307 -1.294989 -0.285442 14 6 0 1.418151 0.396174 0.388063 15 1 0 2.235694 1.087103 0.470789 16 1 0 0.530493 0.675177 0.898954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075797 0.000000 3 C 1.380295 2.117516 0.000000 4 H 2.140516 2.452614 1.073245 0.000000 5 H 2.121227 3.055253 1.063475 1.812841 0.000000 6 C 1.380802 2.117445 2.415362 3.387279 2.682507 7 H 2.134066 2.440476 3.382711 4.266904 3.744017 8 H 2.130764 3.059198 2.702769 3.762780 2.534319 9 C 2.878147 3.645704 2.695214 3.480186 2.621180 10 H 3.663594 4.554175 3.295157 4.094122 2.866535 11 C 2.690908 3.273773 2.083031 2.494791 2.299952 12 H 3.486947 4.085209 2.508992 2.636096 2.482183 13 H 2.592140 2.815880 2.274782 2.440508 2.895431 14 C 2.712879 3.328026 3.185392 4.078413 3.329197 15 H 3.509330 4.158896 4.059259 5.026370 4.035602 16 H 2.647901 2.913309 3.382271 4.132072 3.824695 6 7 8 9 10 6 C 0.000000 7 H 1.073547 0.000000 8 H 1.061965 1.806639 0.000000 9 C 2.724000 3.513805 2.683296 0.000000 10 H 3.354608 4.177054 2.968770 1.075698 0.000000 11 C 3.191640 4.061675 3.402408 1.380610 2.117082 12 H 4.090710 5.034249 4.156448 2.140263 2.450628 13 H 3.320800 4.025810 3.829894 2.123357 3.055999 14 C 2.080817 2.510879 2.265386 1.380778 2.117236 15 H 2.516167 2.702095 2.408844 2.134102 2.439724 16 H 2.240125 2.375864 2.834716 2.132466 3.059851 11 12 13 14 15 11 C 0.000000 12 H 1.073283 0.000000 13 H 1.063154 1.812089 0.000000 14 C 2.417410 3.388438 2.687746 0.000000 15 H 3.384275 4.267074 3.749437 1.073594 0.000000 16 H 2.707840 3.767661 2.544015 1.061504 1.805746 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 -1.412396 -0.042455 -0.258135 2 1 0 -1.920655 -0.079340 -1.205579 3 6 0 -0.970468 -1.224572 0.300894 4 1 0 -1.258312 -2.172419 -0.112127 5 1 0 -0.623712 -1.238526 1.306153 6 6 0 -1.041086 1.189085 0.243914 7 1 0 -1.377991 2.091158 -0.230705 8 1 0 -0.721025 1.293326 1.251120 9 6 0 1.419468 0.020418 0.252085 10 1 0 1.954517 0.008521 1.185202 11 6 0 1.024472 -1.183133 -0.297031 12 1 0 1.367678 -2.114568 0.111103 13 1 0 0.652980 -1.218649 -1.292535 14 6 0 0.981758 1.233269 -0.241829 15 1 0 1.284273 2.150095 0.227764 16 1 0 0.631753 1.324730 -1.239788 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6160274 3.9598568 2.4311483 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 231.5985308115 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000348 0.005384 0.003128 Ang= -0.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724505. 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) = -231.607713292 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 0.006085506 -0.010176972 0.013691245 2 1 -0.001092656 0.001792653 -0.001970348 3 6 0.000044824 0.008482454 -0.010368136 4 1 0.000843366 -0.001618617 0.002024648 5 1 0.007334651 -0.010578959 0.006354603 6 6 -0.000306815 0.003080534 -0.009574716 7 1 0.000669364 -0.000742210 0.001174377 8 1 0.009616679 -0.009356711 0.008462736 9 6 -0.005085112 0.011600933 -0.011937735 10 1 0.001295910 -0.001976438 0.002136648 11 6 0.001811494 -0.006223557 0.012592437 12 1 -0.000605470 0.001335647 -0.001577305 13 1 -0.009682327 0.008334954 -0.009423209 14 6 -0.000750498 -0.006596323 0.008201322 15 1 -0.000432687 0.001124070 -0.000972604 16 1 -0.009746229 0.011518543 -0.008813961 ------------------------------------------------------------------- Cartesian Forces: Max 0.013691245 RMS 0.006882989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009044725 RMS 0.002314356 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 --- -0.05695 0.00739 0.01176 0.01404 0.01448 Eigenvalues --- 0.01578 0.01677 0.01751 0.02548 0.02565 Eigenvalues --- 0.02663 0.02899 0.03063 0.03265 0.03472 Eigenvalues --- 0.04384 0.04702 0.05456 0.06858 0.07114 Eigenvalues --- 0.08192 0.08298 0.08460 0.09880 0.14762 Eigenvalues --- 0.14975 0.15057 0.17462 0.28911 0.31342 Eigenvalues --- 0.31791 0.35948 0.38624 0.39086 0.40001 Eigenvalues --- 0.40204 0.40268 0.40313 0.40427 0.43951 Eigenvalues --- 0.48118 0.54288 Eigenvectors required to have negative eigenvalues: A9 A27 A23 A10 A16 1 -0.22744 0.22639 -0.22462 0.22349 0.20420 A34 A30 A17 D22 D44 1 -0.20231 0.20133 -0.19920 0.17293 0.16904 RFO step: Lambda0=2.425372356D-06 Lambda=-1.54486398D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.02838165 RMS(Int)= 0.00113134 Iteration 2 RMS(Cart)= 0.00089716 RMS(Int)= 0.00054609 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00054609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03296 -0.00001 0.00000 -0.00055 -0.00055 2.03241 R2 2.60838 0.00109 0.00000 0.00626 0.00623 2.61461 R3 2.60934 0.00007 0.00000 0.00373 0.00376 2.61310 R4 2.02814 0.00026 0.00000 0.00153 0.00153 2.02967 R5 2.00968 0.00117 0.00000 0.00782 0.00769 2.01736 R6 4.29872 0.00728 0.00000 0.09426 0.09417 4.39289 R7 4.34628 0.00627 0.00000 0.07771 0.07781 4.42409 R8 2.02871 0.00031 0.00000 0.00146 0.00146 2.03017 R9 2.00682 0.00165 0.00000 0.00802 0.00793 2.01476 R10 4.23322 0.00904 0.00000 0.12420 0.12410 4.35733 R11 4.28096 0.00795 0.00000 0.10811 0.10821 4.38917 R12 2.03278 -0.00001 0.00000 -0.00054 -0.00054 2.03224 R13 2.60898 0.00126 0.00000 0.00589 0.00585 2.61483 R14 2.60929 0.00013 0.00000 0.00357 0.00360 2.61289 R15 2.02821 0.00027 0.00000 0.00143 0.00143 2.02964 R16 2.00907 0.00111 0.00000 0.00801 0.00808 2.01715 R17 2.02880 0.00032 0.00000 0.00141 0.00141 2.03020 R18 2.00595 0.00159 0.00000 0.00833 0.00847 2.01442 A1 2.06984 0.00032 0.00000 0.00127 0.00093 2.07077 A2 2.06899 0.00031 0.00000 0.00225 0.00192 2.07091 A3 2.12998 -0.00106 0.00000 -0.01328 -0.01434 2.11564 A4 2.11137 -0.00054 0.00000 -0.00878 -0.00970 2.10167 A5 2.09263 -0.00031 0.00000 -0.01033 -0.01231 2.08032 A6 1.51333 0.00059 0.00000 0.01381 0.01386 1.52720 A7 2.02598 -0.00054 0.00000 -0.01068 -0.01201 2.01397 A8 1.49486 0.00016 0.00000 0.00524 0.00532 1.50018 A9 2.01470 0.00316 0.00000 0.06538 0.06543 2.08013 A10 1.13123 -0.00325 0.00000 -0.06646 -0.06674 1.06449 A11 2.09937 -0.00055 0.00000 -0.00618 -0.00694 2.09243 A12 2.10998 -0.00017 0.00000 -0.01156 -0.01303 2.09695 A13 1.58480 0.00004 0.00000 -0.00414 -0.00396 1.58084 A14 2.01685 -0.00048 0.00000 -0.01002 -0.01124 2.00561 A15 1.46123 -0.00011 0.00000 0.00581 0.00581 1.46704 A16 1.97923 0.00328 0.00000 0.07536 0.07533 2.05456 A17 1.15807 -0.00333 0.00000 -0.07436 -0.07463 1.08344 A18 2.06881 0.00030 0.00000 0.00220 0.00184 2.07065 A19 2.06881 0.00024 0.00000 0.00291 0.00256 2.07138 A20 2.13266 -0.00094 0.00000 -0.01453 -0.01561 2.11705 A21 1.51955 0.00044 0.00000 0.01337 0.01333 1.53288 A22 1.51395 -0.00040 0.00000 -0.00182 -0.00179 1.51216 A23 1.98394 0.00378 0.00000 0.07456 0.07484 2.05878 A24 2.11041 -0.00055 0.00000 -0.00784 -0.00875 2.10166 A25 2.09615 -0.00027 0.00000 -0.01159 -0.01380 2.08235 A26 2.02508 -0.00052 0.00000 -0.01030 -0.01156 2.01351 A27 1.15224 -0.00371 0.00000 -0.07389 -0.07399 1.07825 A28 1.59662 -0.00061 0.00000 -0.00777 -0.00763 1.58900 A29 1.47153 -0.00017 0.00000 0.00357 0.00349 1.47502 A30 1.94921 0.00395 0.00000 0.08384 0.08403 2.03325 A31 2.09941 -0.00052 0.00000 -0.00574 -0.00654 2.09287 A32 2.11356 -0.00015 0.00000 -0.01238 -0.01394 2.09962 A33 2.01590 -0.00047 0.00000 -0.00981 -0.01113 2.00476 A34 1.17919 -0.00383 0.00000 -0.08167 -0.08173 1.09747 D1 -0.16831 -0.00263 0.00000 -0.06026 -0.06009 -0.22840 D2 -2.95183 0.00200 0.00000 0.03858 0.03827 -2.91357 D3 1.27902 -0.00201 0.00000 -0.04450 -0.04435 1.23467 D4 -3.12577 0.00008 0.00000 0.00136 0.00144 -3.12433 D5 0.37389 0.00471 0.00000 0.10020 0.09980 0.47369 D6 -1.67844 0.00070 0.00000 0.01711 0.01719 -1.66125 D7 0.15223 0.00213 0.00000 0.05451 0.05442 0.20666 D8 2.92186 -0.00175 0.00000 -0.03480 -0.03454 2.88732 D9 -1.29982 0.00220 0.00000 0.04986 0.04962 -1.25020 D10 3.10978 -0.00057 0.00000 -0.00718 -0.00722 3.10256 D11 -0.40378 -0.00445 0.00000 -0.09649 -0.09618 -0.49996 D12 1.65773 -0.00050 0.00000 -0.01183 -0.01202 1.64571 D13 -1.74843 -0.00251 0.00000 -0.05172 -0.05143 -1.79986 D14 1.73430 0.00190 0.00000 0.04207 0.04168 1.77598 D15 0.02380 0.00023 0.00000 0.00475 0.00482 0.02863 D16 2.07310 0.00013 0.00000 -0.00063 -0.00034 2.07276 D17 -2.09086 -0.00051 0.00000 -0.01180 -0.01227 -2.10314 D18 -0.05102 -0.00055 0.00000 -0.01097 -0.01133 -0.06235 D19 2.07425 0.00015 0.00000 -0.00171 -0.00121 2.07304 D20 -2.09336 -0.00040 0.00000 -0.01073 -0.01111 -2.10446 D21 -0.05024 -0.00055 0.00000 -0.01100 -0.01142 -0.06166 D22 1.75607 0.00257 0.00000 0.05181 0.05157 1.80764 D23 -1.74084 -0.00116 0.00000 -0.03269 -0.03229 -1.77313 D24 -0.09509 0.00016 0.00000 0.00817 0.00804 -0.08705 D25 -1.96972 -0.00097 0.00000 -0.02133 -0.02159 -1.99131 D26 2.21229 -0.00041 0.00000 -0.01531 -0.01478 2.19751 D27 0.20220 -0.00011 0.00000 -0.01300 -0.01302 0.18918 D28 -1.97357 -0.00077 0.00000 -0.01987 -0.02016 -1.99373 D29 2.21010 -0.00031 0.00000 -0.01479 -0.01424 2.19586 D30 0.19921 -0.00004 0.00000 -0.01207 -0.01211 0.18711 D31 1.31261 -0.00261 0.00000 -0.05356 -0.05345 1.25916 D32 -0.16100 -0.00248 0.00000 -0.06040 -0.06023 -0.22124 D33 -2.94979 0.00205 0.00000 0.03990 0.03963 -2.91016 D34 -1.65445 0.00001 0.00000 0.00927 0.00930 -1.64515 D35 -3.12806 0.00015 0.00000 0.00243 0.00252 -3.12555 D36 0.36633 0.00468 0.00000 0.10273 0.10238 0.46871 D37 -1.32952 0.00252 0.00000 0.05675 0.05659 -1.27294 D38 0.14139 0.00198 0.00000 0.05653 0.05643 0.19783 D39 2.91925 -0.00180 0.00000 -0.03558 -0.03540 2.88386 D40 1.63754 -0.00010 0.00000 -0.00615 -0.00626 1.63128 D41 3.10845 -0.00064 0.00000 -0.00637 -0.00641 3.10204 D42 -0.39687 -0.00442 0.00000 -0.09848 -0.09824 -0.49512 D43 0.02325 0.00023 0.00000 0.00471 0.00483 0.02809 D44 -1.73817 -0.00273 0.00000 -0.05631 -0.05595 -1.79412 D45 1.73961 0.00159 0.00000 0.03876 0.03846 1.77807 D46 -0.09311 0.00013 0.00000 0.00784 0.00762 -0.08549 D47 1.75344 0.00217 0.00000 0.05246 0.05217 1.80560 D48 -1.73547 -0.00146 0.00000 -0.03465 -0.03432 -1.76979 Item Value Threshold Converged? Maximum Force 0.009045 0.000450 NO RMS Force 0.002314 0.000300 NO Maximum Displacement 0.088967 0.001800 NO RMS Displacement 0.028671 0.001200 NO Predicted change in Energy=-7.921221D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.786356 -1.772777 1.886321 2 1 0 -0.124027 -1.667089 2.449125 3 6 0 0.822063 -2.686698 0.848149 4 1 0 0.043621 -3.418960 0.741287 5 1 0 1.763598 -2.953951 0.421846 6 6 0 1.768959 -0.810192 2.027870 7 1 0 1.701136 -0.088539 2.820827 8 1 0 2.757294 -0.997983 1.674836 9 6 0 1.379555 -0.524739 -0.627614 10 1 0 2.266589 -0.645846 -1.223448 11 6 0 0.373495 -1.468471 -0.736530 12 1 0 0.383136 -2.183536 -1.537872 13 1 0 -0.587910 -1.257391 -0.323557 14 6 0 1.395294 0.392215 0.407163 15 1 0 2.206456 1.091645 0.490905 16 1 0 0.483413 0.706991 0.860725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075507 0.000000 3 C 1.383592 2.120804 0.000000 4 H 2.138381 2.452319 1.074057 0.000000 5 H 2.120108 3.054341 1.067543 1.810138 0.000000 6 C 1.382793 2.120171 2.410317 3.381976 2.678627 7 H 2.132318 2.441557 3.378558 4.261871 3.737592 8 H 2.128292 3.057652 2.698201 3.754552 2.526504 9 C 2.868684 3.609992 2.676329 3.469167 2.673934 10 H 3.623772 4.499530 3.247036 4.061026 2.878774 11 C 2.672527 3.230384 2.048535 2.469244 2.341126 12 H 3.472233 4.052169 2.477686 2.614596 2.517878 13 H 2.652883 2.840917 2.324616 2.491005 2.993916 14 C 2.691821 3.273939 3.162715 4.057550 3.366405 15 H 3.488378 4.108088 4.039807 5.008603 4.070348 16 H 2.700532 2.920318 3.410567 4.151042 3.903073 6 7 8 9 10 6 C 0.000000 7 H 1.074320 0.000000 8 H 1.066163 1.804398 0.000000 9 C 2.699021 3.490763 2.724592 0.000000 10 H 3.293283 4.121466 2.960547 1.075414 0.000000 11 C 3.165843 4.040004 3.423236 1.383708 2.120756 12 H 4.064615 5.012423 4.166972 2.138463 2.451683 13 H 3.359171 4.061170 3.905286 2.121355 3.054825 14 C 2.052340 2.480008 2.322648 1.382684 2.120286 15 H 2.484079 2.660210 2.464074 2.132498 2.441618 16 H 2.305797 2.440844 2.956391 2.129643 3.058375 11 12 13 14 15 11 C 0.000000 12 H 1.074038 0.000000 13 H 1.067428 1.809761 0.000000 14 C 2.411277 3.382619 2.681091 0.000000 15 H 3.379429 4.262305 3.740295 1.074337 0.000000 16 H 2.701100 3.757455 2.531611 1.065987 1.803774 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 -1.406680 -0.027389 -0.269114 2 1 0 -1.869158 -0.052752 -1.239777 3 6 0 -0.967114 -1.215394 0.287441 4 1 0 -1.267289 -2.156899 -0.133347 5 1 0 -0.702724 -1.239592 1.321442 6 6 0 -1.014320 1.194117 0.246728 7 1 0 -1.339512 2.103394 -0.224046 8 1 0 -0.771863 1.285640 1.280914 9 6 0 1.411540 0.011083 0.265211 10 1 0 1.894076 -0.000680 1.226219 11 6 0 0.999692 -1.189942 -0.284853 12 1 0 1.333576 -2.121800 0.131944 13 1 0 0.717985 -1.224080 -1.313872 14 6 0 0.978078 1.220908 -0.244932 15 1 0 1.282798 2.139252 0.221963 16 1 0 0.714936 1.307220 -1.274318 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6129182 4.0121090 2.4610623 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 231.9994525933 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= 1.04D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000256 0.005681 0.004391 Ang= -0.82 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=4724581. 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) = -231.615312512 A.U. after 12 cycles NFock= 12 Conv=0.49D-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 0.003841726 -0.007053913 0.009709930 2 1 -0.000847124 0.001412033 -0.001498505 3 6 -0.000164829 0.005705922 -0.007068155 4 1 0.000533265 -0.001184604 0.001487351 5 1 0.003906355 -0.006726366 0.003428167 6 6 -0.000561515 0.002780093 -0.005626290 7 1 0.000504777 -0.000655435 0.001088180 8 1 0.005782864 -0.005434514 0.004717612 9 6 -0.003159460 0.008037078 -0.008788576 10 1 0.001035363 -0.001533834 0.001714663 11 6 0.001057375 -0.004410135 0.008597051 12 1 -0.000403710 0.000998539 -0.001284894 13 1 -0.005755934 0.004327129 -0.006081661 14 6 0.000285563 -0.003884683 0.005669325 15 1 -0.000284588 0.000962718 -0.000920688 16 1 -0.005770128 0.006659971 -0.005143511 ------------------------------------------------------------------- Cartesian Forces: Max 0.009709930 RMS 0.004441374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005364613 RMS 0.001420189 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 --- -0.05660 0.00732 0.01203 0.01394 0.01559 Eigenvalues --- 0.01626 0.01673 0.01875 0.02531 0.02547 Eigenvalues --- 0.02647 0.02874 0.03059 0.03250 0.03582 Eigenvalues --- 0.04234 0.04555 0.05290 0.06723 0.07111 Eigenvalues --- 0.07953 0.08133 0.08220 0.09616 0.14529 Eigenvalues --- 0.14767 0.14896 0.17183 0.28045 0.30748 Eigenvalues --- 0.31686 0.35801 0.38613 0.39081 0.40027 Eigenvalues --- 0.40202 0.40267 0.40311 0.40437 0.43908 Eigenvalues --- 0.48091 0.54424 Eigenvectors required to have negative eigenvalues: A9 A27 A23 A10 A16 1 -0.22900 0.22800 -0.22719 0.22567 0.20013 A34 A30 A17 D44 D22 1 -0.19834 0.19767 -0.19618 0.17299 0.17251 RFO step: Lambda0=1.186195407D-05 Lambda=-6.76441792D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.904 Iteration 1 RMS(Cart)= 0.02966460 RMS(Int)= 0.00131107 Iteration 2 RMS(Cart)= 0.00102710 RMS(Int)= 0.00073612 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00073612 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03241 0.00007 0.00000 -0.00016 -0.00016 2.03226 R2 2.61461 0.00163 0.00000 0.00797 0.00794 2.62255 R3 2.61310 0.00079 0.00000 0.00759 0.00759 2.62069 R4 2.02967 0.00027 0.00000 0.00239 0.00239 2.03207 R5 2.01736 0.00105 0.00000 0.00990 0.00975 2.02712 R6 4.39289 0.00420 0.00000 0.09324 0.09311 4.48600 R7 4.42409 0.00357 0.00000 0.07334 0.07349 4.49758 R8 2.03017 0.00033 0.00000 0.00208 0.00208 2.03225 R9 2.01476 0.00162 0.00000 0.01034 0.01019 2.02495 R10 4.35733 0.00536 0.00000 0.12871 0.12854 4.48587 R11 4.38917 0.00470 0.00000 0.10875 0.10890 4.49807 R12 2.03224 0.00008 0.00000 -0.00012 -0.00012 2.03211 R13 2.61483 0.00176 0.00000 0.00781 0.00781 2.62264 R14 2.61289 0.00088 0.00000 0.00767 0.00770 2.62060 R15 2.02964 0.00029 0.00000 0.00235 0.00235 2.03199 R16 2.01715 0.00095 0.00000 0.01017 0.01030 2.02744 R17 2.03020 0.00034 0.00000 0.00204 0.00204 2.03224 R18 2.01442 0.00151 0.00000 0.01084 0.01101 2.02544 A1 2.07077 0.00014 0.00000 -0.00243 -0.00315 2.06762 A2 2.07091 0.00007 0.00000 -0.00176 -0.00247 2.06843 A3 2.11564 -0.00063 0.00000 -0.01273 -0.01418 2.10146 A4 2.10167 -0.00044 0.00000 -0.01512 -0.01638 2.08529 A5 2.08032 -0.00026 0.00000 -0.01034 -0.01282 2.06750 A6 1.52720 0.00064 0.00000 0.02905 0.02891 1.55611 A7 2.01397 -0.00047 0.00000 -0.01644 -0.01783 1.99614 A8 1.50018 0.00022 0.00000 0.00590 0.00641 1.50659 A9 2.08013 0.00168 0.00000 0.05612 0.05602 2.13615 A10 1.06449 -0.00178 0.00000 -0.05891 -0.05926 1.00524 A11 2.09243 -0.00038 0.00000 -0.01022 -0.01135 2.08108 A12 2.09695 -0.00029 0.00000 -0.01659 -0.01840 2.07855 A13 1.58084 0.00026 0.00000 0.00026 0.00061 1.58145 A14 2.00561 -0.00029 0.00000 -0.01354 -0.01533 1.99028 A15 1.46704 0.00022 0.00000 0.01605 0.01602 1.48305 A16 2.05456 0.00159 0.00000 0.07365 0.07364 2.12821 A17 1.08344 -0.00167 0.00000 -0.07346 -0.07384 1.00960 A18 2.07065 0.00013 0.00000 -0.00181 -0.00266 2.06799 A19 2.07138 0.00001 0.00000 -0.00149 -0.00233 2.06904 A20 2.11705 -0.00054 0.00000 -0.01385 -0.01534 2.10171 A21 1.53288 0.00046 0.00000 0.02687 0.02660 1.55948 A22 1.51216 -0.00011 0.00000 -0.00149 -0.00109 1.51107 A23 2.05878 0.00214 0.00000 0.06867 0.06881 2.12759 A24 2.10166 -0.00047 0.00000 -0.01456 -0.01581 2.08585 A25 2.08235 -0.00022 0.00000 -0.01167 -0.01445 2.06791 A26 2.01351 -0.00045 0.00000 -0.01637 -0.01782 1.99569 A27 1.07825 -0.00206 0.00000 -0.06768 -0.06787 1.01038 A28 1.58900 -0.00016 0.00000 -0.00410 -0.00384 1.58516 A29 1.47502 0.00013 0.00000 0.01246 0.01229 1.48731 A30 2.03325 0.00208 0.00000 0.08562 0.08592 2.11917 A31 2.09287 -0.00037 0.00000 -0.01023 -0.01142 2.08144 A32 2.09962 -0.00028 0.00000 -0.01782 -0.01982 2.07979 A33 2.00476 -0.00027 0.00000 -0.01344 -0.01543 1.98933 A34 1.09747 -0.00197 0.00000 -0.08226 -0.08243 1.01503 D1 -0.22840 -0.00190 0.00000 -0.07438 -0.07404 -0.30244 D2 -2.91357 0.00110 0.00000 0.03318 0.03274 -2.88082 D3 1.23467 -0.00122 0.00000 -0.04859 -0.04842 1.18625 D4 -3.12433 0.00004 0.00000 0.00479 0.00499 -3.11934 D5 0.47369 0.00304 0.00000 0.11234 0.11177 0.58546 D6 -1.66125 0.00072 0.00000 0.03057 0.03060 -1.63065 D7 0.20666 0.00162 0.00000 0.07607 0.07584 0.28250 D8 2.88732 -0.00081 0.00000 -0.02676 -0.02636 2.86096 D9 -1.25020 0.00120 0.00000 0.05681 0.05651 -1.19369 D10 3.10256 -0.00032 0.00000 -0.00319 -0.00331 3.09925 D11 -0.49996 -0.00274 0.00000 -0.10602 -0.10551 -0.60548 D12 1.64571 -0.00074 0.00000 -0.02245 -0.02265 1.62306 D13 -1.79986 -0.00164 0.00000 -0.05580 -0.05560 -1.85547 D14 1.77598 0.00121 0.00000 0.04629 0.04563 1.82160 D15 0.02863 0.00026 0.00000 0.01677 0.01675 0.04538 D16 2.07276 0.00001 0.00000 -0.01442 -0.01398 2.05878 D17 -2.10314 -0.00052 0.00000 -0.03334 -0.03367 -2.13680 D18 -0.06235 -0.00059 0.00000 -0.03751 -0.03813 -0.10048 D19 2.07304 0.00005 0.00000 -0.01492 -0.01421 2.05883 D20 -2.10446 -0.00045 0.00000 -0.03187 -0.03222 -2.13668 D21 -0.06166 -0.00060 0.00000 -0.03747 -0.03835 -0.10000 D22 1.80764 0.00150 0.00000 0.05610 0.05562 1.86326 D23 -1.77313 -0.00084 0.00000 -0.04099 -0.04045 -1.81358 D24 -0.08705 0.00010 0.00000 0.01006 0.00994 -0.07711 D25 -1.99131 -0.00056 0.00000 -0.02608 -0.02642 -2.01774 D26 2.19751 -0.00014 0.00000 -0.01498 -0.01426 2.18325 D27 0.18918 -0.00014 0.00000 -0.01775 -0.01786 0.17132 D28 -1.99373 -0.00043 0.00000 -0.02472 -0.02515 -2.01888 D29 2.19586 -0.00007 0.00000 -0.01442 -0.01364 2.18222 D30 0.18711 -0.00009 0.00000 -0.01650 -0.01663 0.17048 D31 1.25916 -0.00164 0.00000 -0.06153 -0.06139 1.19777 D32 -0.22124 -0.00183 0.00000 -0.07705 -0.07672 -0.29796 D33 -2.91016 0.00112 0.00000 0.03334 0.03298 -2.87719 D34 -1.64515 0.00029 0.00000 0.02169 0.02167 -1.62348 D35 -3.12555 0.00010 0.00000 0.00616 0.00634 -3.11920 D36 0.46871 0.00305 0.00000 0.11656 0.11604 0.58475 D37 -1.27294 0.00148 0.00000 0.06809 0.06788 -1.20505 D38 0.19783 0.00155 0.00000 0.08051 0.08026 0.27809 D39 2.88386 -0.00084 0.00000 -0.02667 -0.02635 2.85750 D40 1.63128 -0.00044 0.00000 -0.01520 -0.01527 1.61600 D41 3.10204 -0.00037 0.00000 -0.00278 -0.00289 3.09915 D42 -0.49512 -0.00275 0.00000 -0.10997 -0.10951 -0.60462 D43 0.02809 0.00026 0.00000 0.01670 0.01689 0.04498 D44 -1.79412 -0.00173 0.00000 -0.06037 -0.06014 -1.85426 D45 1.77807 0.00107 0.00000 0.04425 0.04364 1.82170 D46 -0.08549 0.00007 0.00000 0.00929 0.00909 -0.07640 D47 1.80560 0.00127 0.00000 0.05776 0.05724 1.86284 D48 -1.76979 -0.00103 0.00000 -0.04343 -0.04294 -1.81273 Item Value Threshold Converged? Maximum Force 0.005365 0.000450 NO RMS Force 0.001420 0.000300 NO Maximum Displacement 0.099302 0.001800 NO RMS Displacement 0.029918 0.001200 NO Predicted change in Energy=-4.062765D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806784 -1.780502 1.891467 2 1 0 -0.111558 -1.645022 2.434449 3 6 0 0.823764 -2.679562 0.834408 4 1 0 0.041430 -3.412528 0.750526 5 1 0 1.773012 -2.999434 0.450604 6 6 0 1.791482 -0.810448 2.003704 7 1 0 1.738365 -0.098672 2.808120 8 1 0 2.789961 -1.043096 1.692023 9 6 0 1.365403 -0.511159 -0.625581 10 1 0 2.273208 -0.653008 -1.184276 11 6 0 0.371323 -1.474792 -0.722091 12 1 0 0.393544 -2.179210 -1.534208 13 1 0 -0.614206 -1.229652 -0.376105 14 6 0 1.369961 0.389790 0.428635 15 1 0 2.170765 1.103323 0.506772 16 1 0 0.435791 0.738651 0.821587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075424 0.000000 3 C 1.387793 2.122553 0.000000 4 H 2.133311 2.446033 1.075324 0.000000 5 H 2.120254 3.053142 1.072705 1.805263 0.000000 6 C 1.386807 2.122172 2.407762 3.376974 2.684049 7 H 2.129942 2.439886 3.375356 4.253812 3.738115 8 H 2.125215 3.054885 2.698046 3.749006 2.530329 9 C 2.873816 3.582016 2.669628 3.473401 2.741502 10 H 3.589128 4.445939 3.206695 4.042183 2.903230 11 C 2.667165 3.197796 2.019619 2.456064 2.380017 12 H 3.473468 4.036177 2.458818 2.620128 2.552484 13 H 2.732129 2.885204 2.373887 2.542460 3.084540 14 C 2.677165 3.218485 3.143868 4.040573 3.413176 15 H 3.477682 4.059352 4.028893 4.998639 4.122375 16 H 2.761958 2.929644 3.440184 4.170474 3.987363 6 7 8 9 10 6 C 0.000000 7 H 1.075422 0.000000 8 H 1.071555 1.800962 0.000000 9 C 2.680347 3.478441 2.771932 0.000000 10 H 3.228013 4.066027 2.948270 1.075348 0.000000 11 C 3.144545 4.028014 3.444433 1.387839 2.122761 12 H 4.042841 4.999300 4.176378 2.133660 2.446402 13 H 3.409775 4.117402 3.987519 2.120689 3.053330 14 C 2.024622 2.456881 2.380275 1.386760 2.122444 15 H 2.459102 2.632103 2.528900 2.130114 2.440254 16 H 2.373818 2.518754 3.078051 2.126146 3.055537 11 12 13 14 15 11 C 0.000000 12 H 1.075283 0.000000 13 H 1.072878 1.805110 0.000000 14 C 2.407928 3.377263 2.684608 0.000000 15 H 3.375615 4.254308 3.738758 1.075417 0.000000 16 H 2.699338 3.750396 2.532030 1.071816 1.800620 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 -1.408773 -0.007933 -0.278041 2 1 0 -1.818909 -0.017599 -1.272139 3 6 0 -0.970337 -1.205951 0.268308 4 1 0 -1.291982 -2.135147 -0.166962 5 1 0 -0.791314 -1.250676 1.325023 6 6 0 -0.985016 1.201708 0.251517 7 1 0 -1.305065 2.118419 -0.210804 8 1 0 -0.821620 1.279412 1.307687 9 6 0 1.411042 0.000647 0.276383 10 1 0 1.831133 -0.006465 1.266255 11 6 0 0.976999 -1.200301 -0.267148 12 1 0 1.306909 -2.127603 0.165870 13 1 0 0.790967 -1.246577 -1.322760 14 6 0 0.976392 1.207568 -0.250421 15 1 0 1.293203 2.126456 0.209792 16 1 0 0.804829 1.285357 -1.305554 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6075320 4.0397808 2.4780528 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 232.0649619638 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000155 0.006073 0.005397 Ang= -0.93 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=4724608. 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) = -231.619073306 A.U. after 12 cycles NFock= 12 Conv=0.21D-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 0.000844206 -0.002061790 0.003119779 2 1 -0.000416204 0.000603624 -0.000496471 3 6 0.000340574 0.001251681 -0.001815044 4 1 0.000046159 -0.000304011 0.000239965 5 1 0.000473603 -0.002132366 0.000262598 6 6 -0.000628675 0.001102030 -0.000222264 7 1 0.000146339 -0.000171553 0.000525898 8 1 0.001774889 -0.000961444 0.000368079 9 6 -0.000607813 0.002320127 -0.002869787 10 1 0.000566143 -0.000623166 0.000693798 11 6 -0.000412915 -0.000907084 0.002320274 12 1 -0.000051432 0.000102000 -0.000331707 13 1 -0.001468276 0.000230783 -0.001872967 14 6 0.000867517 -0.000129188 0.001097621 15 1 0.000066446 0.000407354 -0.000372366 16 1 -0.001540561 0.001273003 -0.000647405 ------------------------------------------------------------------- Cartesian Forces: Max 0.003119779 RMS 0.001170277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001574542 RMS 0.000451995 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05603 0.00716 0.01181 0.01377 0.01534 Eigenvalues --- 0.01657 0.01665 0.02146 0.02507 0.02543 Eigenvalues --- 0.02630 0.02844 0.03045 0.03227 0.03631 Eigenvalues --- 0.04049 0.04374 0.05102 0.06560 0.07072 Eigenvalues --- 0.07616 0.07947 0.07988 0.09291 0.14136 Eigenvalues --- 0.14414 0.14694 0.16824 0.27137 0.30123 Eigenvalues --- 0.31553 0.35629 0.38600 0.39075 0.40016 Eigenvalues --- 0.40200 0.40265 0.40309 0.40435 0.43863 Eigenvalues --- 0.48054 0.54560 Eigenvectors required to have negative eigenvalues: A9 A23 A27 A10 A16 1 0.23055 0.23028 -0.22945 -0.22759 -0.19566 A34 A30 A17 D44 D13 1 0.19398 -0.19369 0.19289 -0.17848 -0.17398 RFO step: Lambda0=1.375965407D-05 Lambda=-5.02661663D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01509212 RMS(Int)= 0.00020454 Iteration 2 RMS(Cart)= 0.00022686 RMS(Int)= 0.00010346 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03226 0.00018 0.00000 0.00062 0.00062 2.03287 R2 2.62255 0.00154 0.00000 0.00278 0.00280 2.62535 R3 2.62069 0.00102 0.00000 0.00465 0.00460 2.62528 R4 2.03207 0.00015 0.00000 0.00141 0.00141 2.03348 R5 2.02712 0.00032 0.00000 0.00362 0.00364 2.03076 R6 4.48600 0.00102 0.00000 0.02686 0.02683 4.51282 R7 4.49758 0.00084 0.00000 0.01729 0.01729 4.51487 R8 2.03225 0.00027 0.00000 0.00113 0.00113 2.03338 R9 2.02495 0.00118 0.00000 0.00457 0.00451 2.02946 R10 4.48587 0.00127 0.00000 0.03715 0.03714 4.52300 R11 4.49807 0.00109 0.00000 0.02684 0.02688 4.52494 R12 2.03211 0.00020 0.00000 0.00068 0.00068 2.03279 R13 2.62264 0.00157 0.00000 0.00283 0.00288 2.62551 R14 2.62060 0.00106 0.00000 0.00481 0.00478 2.62538 R15 2.03199 0.00018 0.00000 0.00149 0.00149 2.03348 R16 2.02744 0.00017 0.00000 0.00361 0.00368 2.03112 R17 2.03224 0.00029 0.00000 0.00116 0.00116 2.03340 R18 2.02544 0.00097 0.00000 0.00459 0.00458 2.03002 A1 2.06762 0.00002 0.00000 -0.00511 -0.00522 2.06240 A2 2.06843 -0.00014 0.00000 -0.00509 -0.00522 2.06321 A3 2.10146 -0.00005 0.00000 0.00175 0.00161 2.10307 A4 2.08529 -0.00009 0.00000 -0.00887 -0.00893 2.07636 A5 2.06750 0.00007 0.00000 0.00587 0.00573 2.07323 A6 1.55611 0.00033 0.00000 0.02199 0.02179 1.57790 A7 1.99614 -0.00028 0.00000 -0.00859 -0.00862 1.98753 A8 1.50659 -0.00001 0.00000 -0.01091 -0.01068 1.49591 A9 2.13615 0.00019 0.00000 0.00614 0.00578 2.14193 A10 1.00524 -0.00027 0.00000 -0.00951 -0.00971 0.99552 A11 2.08108 -0.00003 0.00000 -0.00516 -0.00520 2.07588 A12 2.07855 -0.00018 0.00000 -0.00273 -0.00282 2.07573 A13 1.58145 0.00028 0.00000 -0.00259 -0.00262 1.57883 A14 1.99028 0.00001 0.00000 -0.00496 -0.00511 1.98517 A15 1.48305 0.00022 0.00000 0.01030 0.01030 1.49335 A16 2.12821 -0.00013 0.00000 0.01533 0.01535 2.14356 A17 1.00960 0.00005 0.00000 -0.01604 -0.01611 0.99349 A18 2.06799 0.00000 0.00000 -0.00530 -0.00548 2.06251 A19 2.06904 -0.00020 0.00000 -0.00537 -0.00557 2.06348 A20 2.10171 0.00002 0.00000 0.00118 0.00104 2.10275 A21 1.55948 0.00018 0.00000 0.02007 0.01986 1.57934 A22 1.51107 -0.00011 0.00000 -0.01488 -0.01468 1.49639 A23 2.12759 0.00040 0.00000 0.01300 0.01264 2.14023 A24 2.08585 -0.00015 0.00000 -0.00915 -0.00920 2.07665 A25 2.06791 0.00013 0.00000 0.00546 0.00528 2.07319 A26 1.99569 -0.00026 0.00000 -0.00845 -0.00849 1.98720 A27 1.01038 -0.00036 0.00000 -0.01375 -0.01393 0.99645 A28 1.58516 0.00009 0.00000 -0.00543 -0.00548 1.57968 A29 1.48731 0.00013 0.00000 0.00727 0.00724 1.49455 A30 2.11917 0.00012 0.00000 0.02258 0.02265 2.14182 A31 2.08144 -0.00004 0.00000 -0.00568 -0.00574 2.07570 A32 2.07979 -0.00018 0.00000 -0.00350 -0.00361 2.07618 A33 1.98933 0.00004 0.00000 -0.00445 -0.00463 1.98470 A34 1.01503 -0.00004 0.00000 -0.02059 -0.02065 0.99439 D1 -0.30244 -0.00051 0.00000 -0.01827 -0.01821 -0.32065 D2 -2.88082 0.00015 0.00000 0.00656 0.00658 -2.87424 D3 1.18625 -0.00032 0.00000 -0.01778 -0.01778 1.16847 D4 -3.11934 0.00011 0.00000 0.01181 0.01188 -3.10746 D5 0.58546 0.00078 0.00000 0.03664 0.03667 0.62213 D6 -1.63065 0.00030 0.00000 0.01230 0.01231 -1.61834 D7 0.28250 0.00055 0.00000 0.03523 0.03521 0.31771 D8 2.86096 0.00018 0.00000 0.00889 0.00894 2.86990 D9 -1.19369 0.00014 0.00000 0.02465 0.02466 -1.16903 D10 3.09925 -0.00005 0.00000 0.00514 0.00511 3.10436 D11 -0.60548 -0.00041 0.00000 -0.02120 -0.02116 -0.62663 D12 1.62306 -0.00046 0.00000 -0.00544 -0.00543 1.61763 D13 -1.85547 -0.00046 0.00000 -0.01692 -0.01701 -1.87248 D14 1.82160 0.00012 0.00000 0.00707 0.00697 1.82857 D15 0.04538 0.00023 0.00000 0.02426 0.02410 0.06948 D16 2.05878 -0.00010 0.00000 -0.02793 -0.02780 2.03098 D17 -2.13680 -0.00022 0.00000 -0.03805 -0.03808 -2.17488 D18 -0.10048 -0.00052 0.00000 -0.05433 -0.05437 -0.15485 D19 2.05883 -0.00007 0.00000 -0.02756 -0.02739 2.03144 D20 -2.13668 -0.00023 0.00000 -0.03755 -0.03759 -2.17427 D21 -0.10000 -0.00052 0.00000 -0.05444 -0.05469 -0.15470 D22 1.86326 0.00014 0.00000 0.01111 0.01102 1.87428 D23 -1.81358 -0.00022 0.00000 -0.01404 -0.01402 -1.82760 D24 -0.07711 0.00000 0.00000 0.00441 0.00441 -0.07270 D25 -2.01774 0.00004 0.00000 -0.01032 -0.01027 -2.02801 D26 2.18325 0.00010 0.00000 -0.00500 -0.00492 2.17833 D27 0.17132 -0.00003 0.00000 -0.00876 -0.00880 0.16252 D28 -2.01888 0.00009 0.00000 -0.00975 -0.00972 -2.02860 D29 2.18222 0.00015 0.00000 -0.00430 -0.00420 2.17803 D30 0.17048 -0.00001 0.00000 -0.00806 -0.00812 0.16236 D31 1.19777 -0.00051 0.00000 -0.02698 -0.02698 1.17079 D32 -0.29796 -0.00049 0.00000 -0.02177 -0.02171 -0.31967 D33 -2.87719 0.00014 0.00000 0.00414 0.00418 -2.87300 D34 -1.62348 0.00012 0.00000 0.00721 0.00721 -1.61627 D35 -3.11920 0.00014 0.00000 0.01243 0.01248 -3.10672 D36 0.58475 0.00077 0.00000 0.03834 0.03838 0.62313 D37 -1.20505 0.00032 0.00000 0.03334 0.03336 -1.17169 D38 0.27809 0.00052 0.00000 0.03883 0.03880 0.31689 D39 2.85750 0.00019 0.00000 0.01103 0.01107 2.86857 D40 1.61600 -0.00028 0.00000 -0.00087 -0.00083 1.61517 D41 3.09915 -0.00008 0.00000 0.00462 0.00461 3.10375 D42 -0.60462 -0.00041 0.00000 -0.02318 -0.02313 -0.62775 D43 0.04498 0.00023 0.00000 0.02435 0.02437 0.06935 D44 -1.85426 -0.00044 0.00000 -0.01887 -0.01899 -1.87325 D45 1.82170 0.00013 0.00000 0.00626 0.00615 1.82786 D46 -0.07640 -0.00002 0.00000 0.00384 0.00384 -0.07255 D47 1.86284 0.00005 0.00000 0.01182 0.01175 1.87459 D48 -1.81273 -0.00028 0.00000 -0.01499 -0.01497 -1.82770 Item Value Threshold Converged? Maximum Force 0.001575 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.059373 0.001800 NO RMS Displacement 0.015065 0.001200 NO Predicted change in Energy=-2.525707D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817646 -1.782766 1.895189 2 1 0 -0.102289 -1.632184 2.432108 3 6 0 0.818426 -2.679544 0.834116 4 1 0 0.024749 -3.402628 0.762314 5 1 0 1.760336 -3.028122 0.451841 6 6 0 1.804231 -0.809986 1.996867 7 1 0 1.759945 -0.106479 2.809844 8 1 0 2.804003 -1.049555 1.686352 9 6 0 1.359199 -0.502763 -0.623717 10 1 0 2.278057 -0.652193 -1.162709 11 6 0 0.374116 -1.477416 -0.723670 12 1 0 0.416392 -2.179933 -1.537678 13 1 0 -0.624858 -1.237945 -0.407524 14 6 0 1.358212 0.393909 0.437466 15 1 0 2.152701 1.116020 0.509478 16 1 0 0.418161 0.746264 0.819756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075750 0.000000 3 C 1.389276 2.120910 0.000000 4 H 2.129799 2.436970 1.076071 0.000000 5 H 2.126694 3.056055 1.074632 1.802473 0.000000 6 C 1.389241 2.121383 2.412271 3.378235 2.703546 7 H 2.129427 2.436878 3.377961 4.250633 3.754487 8 H 2.127634 3.056492 2.706601 3.757001 2.554993 9 C 2.876904 3.570659 2.675086 3.480094 2.774018 10 H 3.572357 4.421441 3.198121 4.043266 2.918878 11 C 2.673646 3.195286 2.017231 2.456959 2.389168 12 H 3.478984 4.040824 2.456959 2.634071 2.546330 13 H 2.771306 2.914106 2.388084 2.544870 3.103610 14 C 2.674899 3.196360 3.145602 4.036997 3.445607 15 H 3.479300 4.041548 4.036333 5.001028 4.163074 16 H 2.777074 2.920199 3.449141 4.167898 4.022783 6 7 8 9 10 6 C 0.000000 7 H 1.076018 0.000000 8 H 1.073944 1.800468 0.000000 9 C 2.675799 3.479509 2.779004 0.000000 10 H 3.198801 4.043195 2.924323 1.075705 0.000000 11 C 3.145158 4.035556 3.449004 1.389361 2.121022 12 H 4.036814 5.000530 4.168071 2.130049 2.437291 13 H 3.444521 4.161606 4.022052 2.126902 3.056195 14 C 2.019908 2.457633 2.394497 1.389291 2.121557 15 H 2.458303 2.634473 2.549302 2.129374 2.436904 16 H 2.393469 2.547156 3.109372 2.128200 3.056969 11 12 13 14 15 11 C 0.000000 12 H 1.076070 0.000000 13 H 1.074823 1.802441 0.000000 14 C 2.412164 3.378295 2.703613 0.000000 15 H 3.377858 4.250756 3.754581 1.076031 0.000000 16 H 2.707186 3.757676 2.555619 1.074242 1.800449 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 -1.410900 0.003449 -0.278140 2 1 0 -1.800814 0.004256 -1.280738 3 6 0 -0.978842 -1.203853 0.256498 4 1 0 -1.307847 -2.122326 -0.197476 5 1 0 -0.824198 -1.274109 1.317622 6 6 0 -0.973674 1.208412 0.257478 7 1 0 -1.296666 2.128293 -0.197836 8 1 0 -0.822094 1.280882 1.318199 9 6 0 1.411789 -0.003637 0.277699 10 1 0 1.804058 -0.004995 1.279330 11 6 0 0.972132 -1.208601 -0.256237 12 1 0 1.296494 -2.129035 0.197103 13 1 0 0.815719 -1.278097 -1.317345 14 6 0 0.979581 1.203551 -0.257112 15 1 0 1.307906 2.121705 0.197904 16 1 0 0.826930 1.277498 -1.317878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910872 4.0389756 2.4739629 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 231.8178924765 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000030 0.001977 0.002823 Ang= -0.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.619315939 A.U. after 11 cycles NFock= 11 Conv=0.37D-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 0.000217150 -0.000062902 0.000242359 2 1 -0.000000276 0.000011410 0.000140034 3 6 0.000527637 -0.000143099 -0.000159213 4 1 0.000035652 0.000089634 -0.000220274 5 1 -0.000299563 -0.000175326 0.000188569 6 6 -0.000474016 0.000032039 0.000530210 7 1 -0.000056789 0.000137759 -0.000071428 8 1 0.000119316 -0.000055159 -0.000335964 9 6 -0.000146848 0.000145992 0.000037816 10 1 0.000102908 0.000086326 -0.000032117 11 6 -0.000712373 0.000189078 0.000152718 12 1 -0.000033626 -0.000094975 0.000165578 13 1 0.000291719 -0.000085724 -0.000427578 14 6 0.000393225 0.000267785 -0.000383578 15 1 0.000113646 -0.000071796 0.000134134 16 1 -0.000077762 -0.000271043 0.000038734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712373 RMS 0.000240021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512151 RMS 0.000117156 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05548 0.00676 0.01206 0.01372 0.01527 Eigenvalues --- 0.01660 0.01702 0.02098 0.02501 0.02602 Eigenvalues --- 0.02635 0.02849 0.03036 0.03220 0.03632 Eigenvalues --- 0.04000 0.04328 0.05052 0.06516 0.07033 Eigenvalues --- 0.07532 0.07899 0.07954 0.09189 0.13970 Eigenvalues --- 0.14264 0.14632 0.16704 0.26920 0.29973 Eigenvalues --- 0.31512 0.35573 0.38596 0.39073 0.39999 Eigenvalues --- 0.40200 0.40264 0.40309 0.40429 0.43847 Eigenvalues --- 0.48039 0.54544 Eigenvectors required to have negative eigenvalues: A23 A9 A27 A10 A16 1 0.23222 0.23089 -0.23032 -0.22809 -0.19262 A34 A17 A30 D44 D13 1 0.19041 0.19030 -0.19021 -0.18593 -0.18046 RFO step: Lambda0=3.003243955D-06 Lambda=-1.53780229D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220064 RMS(Int)= 0.00000421 Iteration 2 RMS(Cart)= 0.00000409 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00007 0.00000 0.00016 0.00016 2.03303 R2 2.62535 0.00031 0.00000 -0.00052 -0.00052 2.62483 R3 2.62528 -0.00009 0.00000 0.00092 0.00092 2.62621 R4 2.03348 -0.00007 0.00000 -0.00010 -0.00010 2.03338 R5 2.03076 -0.00040 0.00000 -0.00058 -0.00058 2.03018 R6 4.51282 0.00018 0.00000 0.00594 0.00594 4.51877 R7 4.51487 0.00017 0.00000 0.00500 0.00500 4.51987 R8 2.03338 0.00004 0.00000 -0.00004 -0.00004 2.03334 R9 2.02946 0.00030 0.00000 0.00042 0.00042 2.02988 R10 4.52300 -0.00003 0.00000 -0.00356 -0.00356 4.51944 R11 4.52494 -0.00002 0.00000 -0.00443 -0.00443 4.52052 R12 2.03279 0.00009 0.00000 0.00024 0.00024 2.03303 R13 2.62551 0.00026 0.00000 -0.00071 -0.00071 2.62481 R14 2.62538 -0.00009 0.00000 0.00072 0.00072 2.62610 R15 2.03348 -0.00006 0.00000 -0.00006 -0.00006 2.03341 R16 2.03112 -0.00051 0.00000 -0.00091 -0.00091 2.03021 R17 2.03340 0.00004 0.00000 -0.00005 -0.00005 2.03335 R18 2.03002 0.00013 0.00000 0.00000 0.00000 2.03002 A1 2.06240 0.00009 0.00000 0.00068 0.00068 2.06307 A2 2.06321 -0.00007 0.00000 -0.00037 -0.00037 2.06284 A3 2.10307 -0.00005 0.00000 -0.00087 -0.00087 2.10220 A4 2.07636 0.00005 0.00000 0.00113 0.00113 2.07749 A5 2.07323 0.00009 0.00000 0.00162 0.00162 2.07485 A6 1.57790 0.00003 0.00000 0.00241 0.00241 1.58030 A7 1.98753 -0.00012 0.00000 -0.00071 -0.00072 1.98681 A8 1.49591 -0.00005 0.00000 -0.00365 -0.00365 1.49226 A9 2.14193 -0.00001 0.00000 -0.00245 -0.00245 2.13948 A10 0.99552 -0.00002 0.00000 0.00194 0.00194 0.99746 A11 2.07588 0.00007 0.00000 0.00123 0.00123 2.07711 A12 2.07573 -0.00011 0.00000 -0.00212 -0.00212 2.07361 A13 1.57883 0.00014 0.00000 0.00076 0.00075 1.57959 A14 1.98517 0.00009 0.00000 0.00147 0.00147 1.98664 A15 1.49335 -0.00001 0.00000 -0.00079 -0.00079 1.49256 A16 2.14356 -0.00019 0.00000 -0.00047 -0.00047 2.14308 A17 0.99349 0.00015 0.00000 0.00060 0.00060 0.99409 A18 2.06251 0.00007 0.00000 0.00072 0.00072 2.06324 A19 2.06348 -0.00013 0.00000 -0.00049 -0.00049 2.06298 A20 2.10275 0.00004 0.00000 -0.00076 -0.00076 2.10199 A21 1.57934 -0.00007 0.00000 0.00120 0.00119 1.58054 A22 1.49639 -0.00005 0.00000 -0.00343 -0.00343 1.49296 A23 2.14023 0.00006 0.00000 -0.00157 -0.00157 2.13866 A24 2.07665 0.00002 0.00000 0.00080 0.00080 2.07745 A25 2.07319 0.00012 0.00000 0.00201 0.00201 2.07520 A26 1.98720 -0.00012 0.00000 -0.00077 -0.00077 1.98643 A27 0.99645 -0.00003 0.00000 0.00150 0.00150 0.99795 A28 1.57968 0.00009 0.00000 0.00042 0.00042 1.58010 A29 1.49455 -0.00006 0.00000 -0.00222 -0.00222 1.49233 A30 2.14182 -0.00010 0.00000 0.00040 0.00040 2.14222 A31 2.07570 0.00010 0.00000 0.00147 0.00147 2.07717 A32 2.07618 -0.00013 0.00000 -0.00262 -0.00262 2.07356 A33 1.98470 0.00010 0.00000 0.00225 0.00225 1.98695 A34 0.99439 0.00015 0.00000 0.00019 0.00019 0.99458 D1 -0.32065 0.00004 0.00000 0.00507 0.00507 -0.31558 D2 -2.87424 0.00004 0.00000 0.00161 0.00161 -2.87263 D3 1.16847 0.00000 0.00000 0.00219 0.00218 1.17066 D4 -3.10746 0.00012 0.00000 0.00688 0.00688 -3.10058 D5 0.62213 0.00012 0.00000 0.00341 0.00342 0.62555 D6 -1.61834 0.00007 0.00000 0.00399 0.00399 -1.61435 D7 0.31771 -0.00005 0.00000 -0.00127 -0.00127 0.31643 D8 2.86990 0.00008 0.00000 0.00026 0.00026 2.87016 D9 -1.16903 -0.00011 0.00000 -0.00074 -0.00074 -1.16977 D10 3.10436 -0.00010 0.00000 -0.00288 -0.00288 3.10148 D11 -0.62663 0.00003 0.00000 -0.00134 -0.00134 -0.62797 D12 1.61763 -0.00016 0.00000 -0.00234 -0.00234 1.61528 D13 -1.87248 -0.00010 0.00000 -0.00083 -0.00083 -1.87330 D14 1.82857 -0.00015 0.00000 -0.00467 -0.00467 1.82390 D15 0.06948 0.00001 0.00000 0.00208 0.00207 0.07155 D16 2.03098 0.00006 0.00000 -0.00212 -0.00212 2.02886 D17 -2.17488 0.00011 0.00000 -0.00106 -0.00107 -2.17595 D18 -0.15485 -0.00007 0.00000 -0.00495 -0.00495 -0.15980 D19 2.03144 0.00005 0.00000 -0.00225 -0.00225 2.02919 D20 -2.17427 0.00008 0.00000 -0.00143 -0.00143 -2.17571 D21 -0.15470 -0.00008 0.00000 -0.00503 -0.00502 -0.15972 D22 1.87428 -0.00003 0.00000 0.00140 0.00141 1.87568 D23 -1.82760 0.00009 0.00000 0.00286 0.00286 -1.82474 D24 -0.07270 0.00003 0.00000 0.00264 0.00264 -0.07006 D25 -2.02801 0.00004 0.00000 -0.00371 -0.00371 -2.03172 D26 2.17833 -0.00003 0.00000 -0.00491 -0.00491 2.17342 D27 0.16252 -0.00009 0.00000 -0.00605 -0.00605 0.15647 D28 -2.02860 0.00007 0.00000 -0.00314 -0.00314 -2.03174 D29 2.17803 -0.00002 0.00000 -0.00465 -0.00465 2.17337 D30 0.16236 -0.00008 0.00000 -0.00597 -0.00597 0.15639 D31 1.17079 -0.00004 0.00000 0.00073 0.00073 1.17152 D32 -0.31967 0.00005 0.00000 0.00402 0.00402 -0.31565 D33 -2.87300 0.00004 0.00000 0.00055 0.00055 -2.87246 D34 -1.61627 0.00003 0.00000 0.00248 0.00248 -1.61378 D35 -3.10672 0.00012 0.00000 0.00577 0.00577 -3.10095 D36 0.62313 0.00010 0.00000 0.00230 0.00230 0.62543 D37 -1.17169 -0.00005 0.00000 0.00118 0.00118 -1.17051 D38 0.31689 -0.00006 0.00000 -0.00118 -0.00118 0.31571 D39 2.86857 0.00008 0.00000 0.00157 0.00157 2.87014 D40 1.61517 -0.00007 0.00000 -0.00033 -0.00033 1.61484 D41 3.10375 -0.00009 0.00000 -0.00269 -0.00269 3.10106 D42 -0.62775 0.00005 0.00000 0.00006 0.00006 -0.62770 D43 0.06935 0.00002 0.00000 0.00215 0.00214 0.07149 D44 -1.87325 -0.00004 0.00000 -0.00008 -0.00008 -1.87333 D45 1.82786 -0.00009 0.00000 -0.00384 -0.00383 1.82402 D46 -0.07255 0.00002 0.00000 0.00256 0.00256 -0.06999 D47 1.87459 -0.00006 0.00000 0.00113 0.00113 1.87572 D48 -1.82770 0.00008 0.00000 0.00360 0.00360 -1.82410 Item Value Threshold Converged? Maximum Force 0.000512 0.000450 NO RMS Force 0.000117 0.000300 YES Maximum Displacement 0.007899 0.001800 NO RMS Displacement 0.002200 0.001200 NO Predicted change in Energy=-6.185520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818294 -1.783805 1.897613 2 1 0 -0.100808 -1.633459 2.436187 3 6 0 0.818284 -2.679983 0.836394 4 1 0 0.022898 -3.400814 0.761661 5 1 0 1.758784 -3.029908 0.452748 6 6 0 1.804080 -0.809216 1.996343 7 1 0 1.760744 -0.103465 2.807394 8 1 0 2.803091 -1.049886 1.683476 9 6 0 1.359223 -0.501435 -0.625187 10 1 0 2.278644 -0.650213 -1.163653 11 6 0 0.374346 -1.475711 -0.725630 12 1 0 0.418220 -2.180791 -1.537289 13 1 0 -0.625027 -1.238130 -0.410958 14 6 0 1.358258 0.393536 0.437928 15 1 0 2.153154 1.114779 0.513658 16 1 0 0.416844 0.743178 0.819349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075832 0.000000 3 C 1.388999 2.121151 0.000000 4 H 2.130202 2.437804 1.076021 0.000000 5 H 2.127188 3.056499 1.074324 1.801749 0.000000 6 C 1.389729 2.121659 2.411855 3.378377 2.704850 7 H 2.130601 2.438043 3.378094 4.251782 3.756119 8 H 2.126948 3.056102 2.704481 3.755805 2.554555 9 C 2.881249 3.575637 2.678601 3.480734 2.777547 10 H 3.576172 4.425767 3.202000 4.044877 2.923347 11 C 2.678323 3.201209 2.021699 2.457960 2.391813 12 H 3.480834 4.044437 2.458375 2.632471 2.545261 13 H 2.776768 2.921870 2.391228 2.544021 3.104676 14 C 2.676389 3.198534 3.145928 4.035477 3.446826 15 H 3.478357 4.040949 4.035623 4.999007 4.163852 16 H 2.776592 2.920708 3.446662 4.163075 4.021365 6 7 8 9 10 6 C 0.000000 7 H 1.075996 0.000000 8 H 1.074165 1.801498 0.000000 9 C 2.676761 3.478823 2.777674 0.000000 10 H 3.199386 4.041828 2.922486 1.075832 0.000000 11 C 3.146028 4.035767 3.447306 1.388988 2.121241 12 H 4.035887 4.999392 4.164117 2.130177 2.437919 13 H 3.446684 4.163792 4.021701 2.127407 3.056714 14 C 2.018422 2.454257 2.392154 1.389671 2.121693 15 H 2.453969 2.626657 2.544929 2.130596 2.438097 16 H 2.391583 2.544641 3.107405 2.126928 3.056163 11 12 13 14 15 11 C 0.000000 12 H 1.076036 0.000000 13 H 1.074341 1.801554 0.000000 14 C 2.411645 3.378211 2.704877 0.000000 15 H 3.377962 4.251724 3.756246 1.076005 0.000000 16 H 2.704114 3.755441 2.554356 1.074240 1.801750 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 -1.413567 -0.001191 -0.277319 2 1 0 -1.805233 -0.000906 -1.279324 3 6 0 -0.976702 -1.206835 0.256435 4 1 0 -1.298910 -2.126868 -0.199134 5 1 0 -0.821121 -1.278721 1.317000 6 6 0 -0.977027 1.205020 0.257314 7 1 0 -1.300541 2.124913 -0.197551 8 1 0 -0.824042 1.275832 1.318169 9 6 0 1.413803 0.001450 0.277269 10 1 0 1.806201 0.002564 1.278987 11 6 0 0.978898 -1.204971 -0.256297 12 1 0 1.303287 -2.124416 0.198947 13 1 0 0.822758 -1.277460 -1.316756 14 6 0 0.974681 1.206670 -0.257335 15 1 0 1.296247 2.127302 0.197438 16 1 0 0.820839 1.276894 -1.318180 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5926086 4.0320834 2.4714754 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 231.7586524901 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000042 -0.000129 -0.001748 Ang= 0.20 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) = -231.619321783 A.U. after 10 cycles NFock= 10 Conv=0.41D-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 -0.000138275 0.000023401 -0.000464893 2 1 -0.000007701 -0.000017126 0.000018755 3 6 0.000247743 -0.000286056 0.000382274 4 1 0.000025490 0.000023058 -0.000012148 5 1 -0.000074006 -0.000003229 0.000046034 6 6 -0.000095449 0.000314156 -0.000219023 7 1 0.000047361 -0.000096844 0.000095501 8 1 0.000099988 0.000062205 -0.000027210 9 6 -0.000091708 -0.000450398 0.000228843 10 1 -0.000005596 -0.000007010 -0.000016835 11 6 -0.000233174 0.000323816 -0.000378462 12 1 0.000017476 -0.000007937 0.000053609 13 1 0.000090579 0.000041399 -0.000067001 14 6 0.000181176 -0.000110335 0.000430710 15 1 -0.000092430 0.000107866 -0.000122169 16 1 0.000028526 0.000083034 0.000052016 ------------------------------------------------------------------- Cartesian Forces: Max 0.000464893 RMS 0.000181776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205608 RMS 0.000075523 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 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06486 0.00433 0.01257 0.01367 0.01529 Eigenvalues --- 0.01652 0.01695 0.02132 0.02354 0.02511 Eigenvalues --- 0.02763 0.02879 0.03219 0.03619 0.03657 Eigenvalues --- 0.04279 0.04319 0.05055 0.06533 0.07231 Eigenvalues --- 0.07686 0.07910 0.08034 0.09191 0.13949 Eigenvalues --- 0.14256 0.14629 0.16779 0.26929 0.29979 Eigenvalues --- 0.31610 0.35487 0.38596 0.39074 0.39984 Eigenvalues --- 0.40200 0.40264 0.40307 0.40422 0.43850 Eigenvalues --- 0.48038 0.54539 Eigenvectors required to have negative eigenvalues: A9 A10 A23 A27 A30 1 -0.21942 0.21260 -0.21243 0.20970 0.19248 A34 A16 A17 D44 D13 1 -0.18876 0.18589 -0.18399 0.17469 0.16708 RFO step: Lambda0=2.002197948D-06 Lambda=-8.87554131D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00253754 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000577 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00001 0.00000 0.00014 0.00014 2.03316 R2 2.62483 -0.00015 0.00000 0.00056 0.00056 2.62539 R3 2.62621 0.00016 0.00000 -0.00064 -0.00064 2.62557 R4 2.03338 -0.00003 0.00000 -0.00003 -0.00003 2.03336 R5 2.03018 -0.00014 0.00000 -0.00058 -0.00058 2.02960 R6 4.51877 0.00012 0.00000 0.00639 0.00639 4.52516 R7 4.51987 0.00010 0.00000 0.00453 0.00453 4.52441 R8 2.03334 0.00001 0.00000 0.00003 0.00003 2.03336 R9 2.02988 0.00007 0.00000 0.00057 0.00057 2.03045 R10 4.51944 -0.00013 0.00000 -0.00241 -0.00240 4.51703 R11 4.52052 -0.00013 0.00000 -0.00484 -0.00484 4.51567 R12 2.03303 0.00000 0.00000 0.00012 0.00012 2.03315 R13 2.62481 -0.00015 0.00000 0.00061 0.00062 2.62542 R14 2.62610 0.00021 0.00000 -0.00049 -0.00049 2.62561 R15 2.03341 -0.00003 0.00000 -0.00005 -0.00005 2.03336 R16 2.03021 -0.00016 0.00000 -0.00045 -0.00044 2.02977 R17 2.03335 0.00000 0.00000 0.00000 0.00000 2.03335 R18 2.03002 0.00001 0.00000 0.00039 0.00039 2.03041 A1 2.06307 -0.00003 0.00000 -0.00067 -0.00067 2.06240 A2 2.06284 -0.00006 0.00000 -0.00046 -0.00046 2.06238 A3 2.10220 0.00012 0.00000 0.00221 0.00220 2.10441 A4 2.07749 0.00003 0.00000 -0.00138 -0.00138 2.07611 A5 2.07485 0.00001 0.00000 0.00188 0.00188 2.07673 A6 1.58030 -0.00006 0.00000 0.00009 0.00009 1.58039 A7 1.98681 -0.00001 0.00000 -0.00135 -0.00134 1.98546 A8 1.49226 0.00002 0.00000 -0.00323 -0.00322 1.48903 A9 2.13948 0.00000 0.00000 0.00380 0.00379 2.14327 A10 0.99746 0.00000 0.00000 -0.00446 -0.00446 0.99300 A11 2.07711 0.00003 0.00000 0.00039 0.00040 2.07750 A12 2.07361 -0.00007 0.00000 0.00003 0.00002 2.07363 A13 1.57959 0.00000 0.00000 -0.00119 -0.00119 1.57840 A14 1.98664 0.00000 0.00000 0.00035 0.00035 1.98699 A15 1.49256 -0.00001 0.00000 0.00270 0.00270 1.49526 A16 2.14308 0.00010 0.00000 -0.00252 -0.00252 2.14057 A17 0.99409 -0.00012 0.00000 0.00214 0.00214 0.99623 A18 2.06324 -0.00005 0.00000 -0.00087 -0.00087 2.06237 A19 2.06298 -0.00007 0.00000 -0.00064 -0.00064 2.06234 A20 2.10199 0.00015 0.00000 0.00231 0.00230 2.10429 A21 1.58054 -0.00007 0.00000 0.00005 0.00004 1.58058 A22 1.49296 0.00000 0.00000 -0.00449 -0.00449 1.48847 A23 2.13866 0.00002 0.00000 0.00507 0.00506 2.14372 A24 2.07745 0.00005 0.00000 -0.00136 -0.00137 2.07608 A25 2.07520 -0.00002 0.00000 0.00131 0.00130 2.07650 A26 1.98643 0.00001 0.00000 -0.00077 -0.00077 1.98566 A27 0.99795 -0.00001 0.00000 -0.00528 -0.00528 0.99268 A28 1.58010 -0.00005 0.00000 -0.00244 -0.00243 1.57767 A29 1.49233 0.00002 0.00000 0.00337 0.00337 1.49570 A30 2.14222 0.00014 0.00000 -0.00064 -0.00064 2.14157 A31 2.07717 0.00004 0.00000 0.00031 0.00032 2.07749 A32 2.07356 -0.00006 0.00000 0.00024 0.00023 2.07379 A33 1.98695 -0.00003 0.00000 -0.00051 -0.00050 1.98645 A34 0.99458 -0.00013 0.00000 0.00105 0.00105 0.99562 D1 -0.31558 0.00007 0.00000 0.00442 0.00442 -0.31116 D2 -2.87263 0.00001 0.00000 0.00640 0.00640 -2.86623 D3 1.17066 0.00006 0.00000 0.00083 0.00083 1.17149 D4 -3.10058 -0.00001 0.00000 0.00117 0.00116 -3.09942 D5 0.62555 -0.00007 0.00000 0.00315 0.00315 0.62869 D6 -1.61435 -0.00002 0.00000 -0.00242 -0.00242 -1.61677 D7 0.31643 0.00005 0.00000 0.00149 0.00149 0.31792 D8 2.87016 -0.00003 0.00000 0.00300 0.00300 2.87316 D9 -1.16977 0.00006 0.00000 -0.00092 -0.00092 -1.17069 D10 3.10148 0.00014 0.00000 0.00470 0.00470 3.10618 D11 -0.62797 0.00006 0.00000 0.00621 0.00621 -0.62176 D12 1.61528 0.00015 0.00000 0.00229 0.00229 1.61757 D13 -1.87330 0.00008 0.00000 -0.00184 -0.00185 -1.87516 D14 1.82390 0.00002 0.00000 0.00013 0.00012 1.82402 D15 0.07155 -0.00001 0.00000 0.00321 0.00320 0.07475 D16 2.02886 -0.00005 0.00000 -0.00324 -0.00324 2.02562 D17 -2.17595 -0.00001 0.00000 -0.00453 -0.00453 -2.18047 D18 -0.15980 0.00000 0.00000 -0.00749 -0.00749 -0.16729 D19 2.02919 -0.00008 0.00000 -0.00354 -0.00353 2.02565 D20 -2.17571 -0.00002 0.00000 -0.00476 -0.00476 -2.18047 D21 -0.15972 -0.00001 0.00000 -0.00760 -0.00761 -0.16733 D22 1.87568 0.00000 0.00000 -0.00367 -0.00367 1.87202 D23 -1.82474 -0.00007 0.00000 -0.00221 -0.00221 -1.82694 D24 -0.07006 -0.00002 0.00000 0.00017 0.00017 -0.06989 D25 -2.03172 0.00008 0.00000 0.00162 0.00162 -2.03010 D26 2.17342 0.00006 0.00000 0.00121 0.00121 2.17463 D27 0.15647 0.00004 0.00000 -0.00048 -0.00047 0.15600 D28 -2.03174 0.00009 0.00000 0.00162 0.00162 -2.03012 D29 2.17337 0.00005 0.00000 0.00121 0.00122 2.17459 D30 0.15639 0.00004 0.00000 -0.00031 -0.00031 0.15608 D31 1.17152 0.00004 0.00000 -0.00140 -0.00140 1.17012 D32 -0.31565 0.00008 0.00000 0.00366 0.00366 -0.31199 D33 -2.87246 0.00001 0.00000 0.00544 0.00544 -2.86702 D34 -1.61378 -0.00004 0.00000 -0.00373 -0.00373 -1.61751 D35 -3.10095 0.00001 0.00000 0.00133 0.00132 -3.09962 D36 0.62543 -0.00007 0.00000 0.00311 0.00311 0.62854 D37 -1.17051 0.00007 0.00000 0.00082 0.00083 -1.16968 D38 0.31571 0.00007 0.00000 0.00332 0.00332 0.31903 D39 2.87014 -0.00004 0.00000 0.00324 0.00324 2.87337 D40 1.61484 0.00015 0.00000 0.00311 0.00312 1.61796 D41 3.10106 0.00015 0.00000 0.00561 0.00561 3.10667 D42 -0.62770 0.00004 0.00000 0.00552 0.00552 -0.62217 D43 0.07149 0.00000 0.00000 0.00329 0.00329 0.07479 D44 -1.87333 0.00010 0.00000 -0.00223 -0.00225 -1.87558 D45 1.82402 0.00001 0.00000 -0.00030 -0.00031 1.82371 D46 -0.06999 -0.00002 0.00000 0.00003 0.00003 -0.06996 D47 1.87572 -0.00003 0.00000 -0.00385 -0.00385 1.87188 D48 -1.82410 -0.00011 0.00000 -0.00368 -0.00368 -1.82778 Item Value Threshold Converged? Maximum Force 0.000206 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.009179 0.001800 NO RMS Displacement 0.002538 0.001200 NO Predicted change in Energy=-3.433468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.819161 -1.782547 1.895196 2 1 0 -0.099946 -1.633190 2.434180 3 6 0 0.819061 -2.679917 0.834597 4 1 0 0.021592 -3.398472 0.760335 5 1 0 1.758178 -3.034765 0.452942 6 6 0 1.804649 -0.808414 1.996618 7 1 0 1.762247 -0.105430 2.810137 8 1 0 2.803408 -1.047397 1.680636 9 6 0 1.358817 -0.502501 -0.622082 10 1 0 2.278379 -0.652352 -1.160140 11 6 0 0.373193 -1.476327 -0.724063 12 1 0 0.420504 -2.182397 -1.534630 13 1 0 -0.627612 -1.238050 -0.415327 14 6 0 1.358468 0.394807 0.438722 15 1 0 2.151772 1.118148 0.511054 16 1 0 0.417158 0.743483 0.821857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075904 0.000000 3 C 1.389295 2.121055 0.000000 4 H 2.129609 2.435723 1.076007 0.000000 5 H 2.128355 3.056524 1.074020 1.800695 0.000000 6 C 1.389391 2.121131 2.413338 3.378770 2.709563 7 H 2.130552 2.437860 3.379400 4.251552 3.759972 8 H 2.126903 3.056214 2.705279 3.756728 2.559173 9 C 2.875141 3.570321 2.674770 3.476478 2.779843 10 H 3.569557 4.420137 3.196812 4.040110 2.923788 11 C 2.674542 3.197337 2.019121 2.453915 2.394213 12 H 3.475990 4.040290 2.453489 2.627704 2.542901 13 H 2.779955 2.924767 2.394610 2.543830 3.110317 14 C 2.674516 3.197123 3.146681 4.034803 3.452815 15 H 3.479329 4.042092 4.038081 4.999966 4.171927 16 H 2.773895 2.918143 3.446935 4.161256 4.026114 6 7 8 9 10 6 C 0.000000 7 H 1.076010 0.000000 8 H 1.074466 1.801968 0.000000 9 C 2.673938 3.478585 2.772411 0.000000 10 H 3.195919 4.040868 2.915771 1.075897 0.000000 11 C 3.145994 4.037252 3.445650 1.389314 2.121046 12 H 4.034030 4.999107 4.159854 2.129607 2.435771 13 H 3.452240 4.171076 4.025084 2.128305 3.056562 14 C 2.018380 2.457007 2.389592 1.389413 2.121117 15 H 2.457445 2.633373 2.546003 2.130558 2.437948 16 H 2.390310 2.546209 3.104664 2.127007 3.056274 11 12 13 14 15 11 C 0.000000 12 H 1.076008 0.000000 13 H 1.074106 1.800882 0.000000 14 C 2.413292 3.378739 2.709268 0.000000 15 H 3.379372 4.251554 3.759631 1.076004 0.000000 16 H 2.705431 3.756836 2.559031 1.074446 1.801626 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 -1.410528 0.005894 -0.277765 2 1 0 -1.802134 0.007699 -1.279869 3 6 0 -0.981430 -1.202660 0.256475 4 1 0 -1.307107 -2.119863 -0.202290 5 1 0 -0.831496 -1.278847 1.317245 6 6 0 -0.970904 1.210654 0.256736 7 1 0 -1.292873 2.131662 -0.197003 8 1 0 -0.815007 1.280273 1.317550 9 6 0 1.410373 -0.005492 0.277956 10 1 0 1.800936 -0.007044 1.280459 11 6 0 0.971382 -1.210342 -0.256664 12 1 0 1.289282 -2.130298 0.202043 13 1 0 0.821248 -1.284858 -1.317612 14 6 0 0.981061 1.202931 -0.256714 15 1 0 1.310844 2.121198 0.196953 16 1 0 0.826590 1.274168 -1.317609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5874933 4.0412830 2.4736819 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 231.8074251946 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000050 0.000327 0.002517 Ang= -0.29 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) = -231.619314253 A.U. after 10 cycles NFock= 10 Conv=0.42D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017438 -0.000212653 0.000552690 2 1 0.000005869 0.000011297 -0.000052798 3 6 -0.000639060 0.000174494 0.000244331 4 1 0.000033462 -0.000104661 0.000141339 5 1 0.000211312 0.000261050 -0.000172469 6 6 0.000265189 -0.000376737 -0.000251669 7 1 -0.000046499 0.000028310 -0.000084818 8 1 -0.000062780 0.000039173 0.000252281 9 6 0.000021114 0.000352487 -0.000417519 10 1 -0.000021395 -0.000011104 0.000011548 11 6 0.000590252 -0.000169714 -0.000279920 12 1 -0.000052783 0.000115452 -0.000147136 13 1 0.000009876 0.000018289 0.000347957 14 6 -0.000526706 -0.000090701 -0.000116089 15 1 0.000070631 -0.000128164 0.000074996 16 1 0.000124078 0.000093183 -0.000102723 ------------------------------------------------------------------- Cartesian Forces: Max 0.000639060 RMS 0.000235288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000357017 RMS 0.000128077 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 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06420 0.00026 0.01265 0.01365 0.01529 Eigenvalues --- 0.01656 0.01686 0.02141 0.02470 0.02629 Eigenvalues --- 0.02758 0.02877 0.03218 0.03582 0.03942 Eigenvalues --- 0.04360 0.04642 0.05054 0.06541 0.07397 Eigenvalues --- 0.07846 0.07906 0.08443 0.09191 0.14002 Eigenvalues --- 0.14274 0.14628 0.17291 0.26930 0.29936 Eigenvalues --- 0.31647 0.35815 0.38596 0.39074 0.40061 Eigenvalues --- 0.40200 0.40264 0.40321 0.40447 0.43846 Eigenvalues --- 0.48039 0.54613 Eigenvectors required to have negative eigenvalues: A9 A10 A23 A27 R6 1 -0.21136 0.20127 -0.19911 0.19495 0.18581 A30 A34 R7 A16 A17 1 0.18290 -0.17669 0.17211 0.16846 -0.16727 RFO step: Lambda0=9.389772422D-07 Lambda=-5.39990305D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04032063 RMS(Int)= 0.00120567 Iteration 2 RMS(Cart)= 0.00137308 RMS(Int)= 0.00050901 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00050901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 -0.00003 0.00000 0.00016 0.00016 2.03332 R2 2.62539 -0.00012 0.00000 -0.00812 -0.00792 2.61746 R3 2.62557 -0.00008 0.00000 0.00954 0.00930 2.63486 R4 2.03336 0.00004 0.00000 -0.00122 -0.00122 2.03213 R5 2.02960 0.00036 0.00000 -0.00248 -0.00226 2.02734 R6 4.52516 -0.00003 0.00000 -0.01447 -0.01458 4.51058 R7 4.52441 0.00000 0.00000 0.00436 0.00424 4.52865 R8 2.03336 -0.00004 0.00000 -0.00016 -0.00016 2.03320 R9 2.03045 -0.00017 0.00000 0.00077 0.00060 2.03105 R10 4.51703 0.00016 0.00000 -0.02657 -0.02640 4.49063 R11 4.51567 0.00018 0.00000 -0.00211 -0.00206 4.51362 R12 2.03315 -0.00002 0.00000 -0.00006 -0.00006 2.03309 R13 2.62542 -0.00016 0.00000 -0.00709 -0.00683 2.61859 R14 2.62561 -0.00008 0.00000 0.00957 0.00940 2.63501 R15 2.03336 0.00003 0.00000 -0.00099 -0.00099 2.03237 R16 2.02977 0.00030 0.00000 -0.00217 -0.00191 2.02786 R17 2.03335 -0.00003 0.00000 -0.00015 -0.00015 2.03320 R18 2.03041 -0.00014 0.00000 0.00102 0.00067 2.03108 A1 2.06240 0.00006 0.00000 0.00895 0.00938 2.07178 A2 2.06238 0.00014 0.00000 -0.00076 -0.00055 2.06184 A3 2.10441 -0.00023 0.00000 -0.00703 -0.00777 2.09664 A4 2.07611 -0.00005 0.00000 0.02419 0.02412 2.10023 A5 2.07673 -0.00003 0.00000 -0.01141 -0.01214 2.06459 A6 1.58039 0.00017 0.00000 -0.05802 -0.05872 1.52167 A7 1.98546 0.00007 0.00000 0.01377 0.01348 1.99895 A8 1.48903 0.00013 0.00000 0.02542 0.02661 1.51564 A9 2.14327 -0.00029 0.00000 -0.00191 -0.00384 2.13942 A10 0.99300 0.00029 0.00000 0.01252 0.01148 1.00448 A11 2.07750 -0.00015 0.00000 -0.00051 -0.00004 2.07746 A12 2.07363 0.00022 0.00000 -0.01703 -0.01791 2.05572 A13 1.57840 0.00001 0.00000 0.02992 0.02950 1.60790 A14 1.98699 -0.00006 0.00000 0.00310 0.00328 1.99027 A15 1.49526 0.00001 0.00000 -0.03747 -0.03741 1.45785 A16 2.14057 -0.00009 0.00000 0.03109 0.03139 2.17196 A17 0.99623 0.00010 0.00000 -0.03023 -0.03081 0.96542 A18 2.06237 0.00006 0.00000 0.00990 0.01021 2.07258 A19 2.06234 0.00012 0.00000 0.00003 0.00015 2.06249 A20 2.10429 -0.00023 0.00000 -0.00357 -0.00425 2.10003 A21 1.58058 0.00014 0.00000 -0.05497 -0.05573 1.52485 A22 1.48847 0.00016 0.00000 0.03458 0.03553 1.52400 A23 2.14372 -0.00028 0.00000 -0.01581 -0.01765 2.12607 A24 2.07608 -0.00003 0.00000 0.02151 0.02149 2.09757 A25 2.07650 -0.00002 0.00000 -0.00701 -0.00784 2.06866 A26 1.98566 0.00004 0.00000 0.01263 0.01229 1.99795 A27 0.99268 0.00030 0.00000 0.02089 0.01985 1.01253 A28 1.57767 0.00007 0.00000 0.02697 0.02656 1.60424 A29 1.49570 -0.00004 0.00000 -0.03202 -0.03190 1.46380 A30 2.14157 -0.00012 0.00000 0.01319 0.01328 2.15485 A31 2.07749 -0.00016 0.00000 0.00069 0.00121 2.07870 A32 2.07379 0.00019 0.00000 -0.00787 -0.00850 2.06529 A33 1.98645 -0.00002 0.00000 0.00143 0.00162 1.98807 A34 0.99562 0.00011 0.00000 -0.01938 -0.01998 0.97564 D1 -0.31116 -0.00014 0.00000 -0.01037 -0.00989 -0.32105 D2 -2.86623 -0.00014 0.00000 -0.06358 -0.06339 -2.92963 D3 1.17149 0.00011 0.00000 -0.01443 -0.01459 1.15690 D4 -3.09942 -0.00004 0.00000 -0.01396 -0.01323 -3.11265 D5 0.62869 -0.00005 0.00000 -0.06716 -0.06673 0.56196 D6 -1.61677 0.00020 0.00000 -0.01801 -0.01794 -1.63470 D7 0.31792 -0.00001 0.00000 -0.02307 -0.02311 0.29481 D8 2.87316 -0.00002 0.00000 -0.04852 -0.04804 2.82512 D9 -1.17069 -0.00003 0.00000 0.00314 0.00331 -1.16738 D10 3.10618 -0.00012 0.00000 -0.01757 -0.01781 3.08837 D11 -0.62176 -0.00013 0.00000 -0.04302 -0.04275 -0.66451 D12 1.61757 -0.00014 0.00000 0.00865 0.00860 1.62617 D13 -1.87516 0.00000 0.00000 0.04190 0.04201 -1.83315 D14 1.82402 0.00003 0.00000 -0.01260 -0.01255 1.81148 D15 0.07475 -0.00003 0.00000 -0.05510 -0.05562 0.01914 D16 2.02562 0.00005 0.00000 0.06289 0.06329 2.08891 D17 -2.18047 -0.00002 0.00000 0.09143 0.09118 -2.08929 D18 -0.16729 0.00009 0.00000 0.12481 0.12475 -0.04254 D19 2.02565 0.00004 0.00000 0.06563 0.06631 2.09196 D20 -2.18047 -0.00001 0.00000 0.09092 0.09057 -2.08990 D21 -0.16733 0.00009 0.00000 0.12614 0.12511 -0.04223 D22 1.87202 0.00012 0.00000 0.03282 0.03186 1.90388 D23 -1.82694 0.00008 0.00000 0.00792 0.00752 -1.81942 D24 -0.06989 -0.00001 0.00000 -0.02143 -0.02189 -0.09177 D25 -2.03010 -0.00021 0.00000 0.03060 0.03056 -1.99955 D26 2.17463 -0.00005 0.00000 0.03233 0.03241 2.20705 D27 0.15600 0.00004 0.00000 0.04690 0.04765 0.20365 D28 -2.03012 -0.00020 0.00000 0.02797 0.02830 -2.00182 D29 2.17459 -0.00004 0.00000 0.02841 0.02867 2.20326 D30 0.15608 0.00004 0.00000 0.04538 0.04559 0.20167 D31 1.17012 0.00013 0.00000 0.00794 0.00784 1.17796 D32 -0.31199 -0.00013 0.00000 -0.00028 0.00015 -0.31184 D33 -2.86702 -0.00012 0.00000 -0.05414 -0.05401 -2.92102 D34 -1.61751 0.00023 0.00000 -0.01218 -0.01212 -1.62964 D35 -3.09962 -0.00003 0.00000 -0.02039 -0.01981 -3.11943 D36 0.62854 -0.00003 0.00000 -0.07426 -0.07397 0.55457 D37 -1.16968 -0.00003 0.00000 -0.02356 -0.02343 -1.19311 D38 0.31903 -0.00003 0.00000 -0.04523 -0.04520 0.27383 D39 2.87337 -0.00001 0.00000 -0.05529 -0.05492 2.81846 D40 1.61796 -0.00013 0.00000 -0.00149 -0.00158 1.61637 D41 3.10667 -0.00013 0.00000 -0.02316 -0.02336 3.08331 D42 -0.62217 -0.00012 0.00000 -0.03322 -0.03307 -0.65524 D43 0.07479 -0.00003 0.00000 -0.05621 -0.05591 0.01888 D44 -1.87558 0.00003 0.00000 0.04419 0.04436 -1.83122 D45 1.82371 0.00006 0.00000 -0.01031 -0.01027 1.81344 D46 -0.06996 -0.00001 0.00000 -0.02015 -0.02012 -0.09008 D47 1.87188 0.00016 0.00000 0.02308 0.02244 1.89432 D48 -1.82778 0.00013 0.00000 0.01349 0.01331 -1.81447 Item Value Threshold Converged? Maximum Force 0.000357 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.147896 0.001800 NO RMS Displacement 0.040701 0.001200 NO Predicted change in Energy=-3.363136D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.806788 -1.786417 1.880699 2 1 0 -0.122483 -1.644516 2.404219 3 6 0 0.847702 -2.688717 0.830609 4 1 0 0.083251 -3.438089 0.728361 5 1 0 1.806289 -2.974487 0.442805 6 6 0 1.780939 -0.794835 1.989771 7 1 0 1.704481 -0.072906 2.783867 8 1 0 2.791025 -1.054073 1.729610 9 6 0 1.357143 -0.520501 -0.622249 10 1 0 2.266344 -0.677501 -1.175593 11 6 0 0.348394 -1.465951 -0.715587 12 1 0 0.343336 -2.173032 -1.525946 13 1 0 -0.624278 -1.216615 -0.337064 14 6 0 1.381202 0.380612 0.441579 15 1 0 2.202509 1.070699 0.524338 16 1 0 0.446384 0.771009 0.800616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.385103 2.123173 0.000000 4 H 2.139956 2.463277 1.075359 0.000000 5 H 2.116141 3.055508 1.072821 1.807022 0.000000 6 C 1.394310 2.125262 2.408605 3.385276 2.672944 7 H 2.134873 2.439649 3.375167 4.263560 3.729626 8 H 2.120460 3.048318 2.693839 3.744071 2.512680 9 C 2.858354 3.551368 2.659227 3.458218 2.712586 10 H 3.563835 4.410971 3.175277 4.001472 2.847281 11 C 2.655848 3.160190 2.033516 2.458580 2.396458 12 H 3.459695 3.992808 2.464481 2.598060 2.580416 13 H 2.700203 2.819491 2.386895 2.563333 3.099349 14 C 2.664026 3.195961 3.139546 4.043439 3.381922 15 H 3.457001 4.038802 4.007806 4.986185 4.065362 16 H 2.799445 2.954642 3.483053 4.225351 4.000764 6 7 8 9 10 6 C 0.000000 7 H 1.075925 0.000000 8 H 1.074784 1.804085 0.000000 9 C 2.660360 3.452914 2.805701 0.000000 10 H 3.204515 4.044570 2.976122 1.075865 0.000000 11 C 3.133935 4.003215 3.480672 1.385700 2.124098 12 H 4.040594 4.983747 4.223967 2.139003 2.461162 13 H 3.373001 4.058498 3.995229 2.119419 3.057691 14 C 1.984532 2.407593 2.388503 1.394387 2.125636 15 H 2.409446 2.580956 2.512705 2.135702 2.439272 16 H 2.376340 2.495653 3.113084 2.126505 3.052186 11 12 13 14 15 11 C 0.000000 12 H 1.075486 0.000000 13 H 1.073098 1.806778 0.000000 14 C 2.411540 3.386653 2.679435 0.000000 15 H 3.377832 4.264033 3.736917 1.075924 0.000000 16 H 2.704157 3.753782 2.528099 1.074803 1.802808 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 -1.400249 0.029869 -0.284473 2 1 0 -1.783220 0.024497 -1.289987 3 6 0 -1.012721 -1.171230 0.286222 4 1 0 -1.354513 -2.103730 -0.126115 5 1 0 -0.821268 -1.194397 1.341567 6 6 0 -0.926914 1.235243 0.232371 7 1 0 -1.199428 2.155068 -0.254738 8 1 0 -0.826631 1.317921 1.299267 9 6 0 1.400067 -0.053228 0.282545 10 1 0 1.799288 -0.082621 1.281166 11 6 0 0.937927 -1.229678 -0.285394 12 1 0 1.230231 -2.179677 0.125375 13 1 0 0.734013 -1.244631 -1.338833 14 6 0 1.001931 1.180403 -0.231222 15 1 0 1.329016 2.081150 0.257945 16 1 0 0.892269 1.278145 -1.295938 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5924507 4.0838417 2.4962835 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 232.3584417508 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999916 -0.000133 0.000187 0.012945 Ang= -1.48 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) = -231.618964827 A.U. after 11 cycles NFock= 11 Conv=0.78D-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 -0.002463588 -0.005704972 0.001182449 2 1 -0.000277861 -0.000532536 -0.000597717 3 6 0.001086120 0.000998236 0.007780043 4 1 -0.000223764 0.000367192 0.000830107 5 1 -0.000042834 -0.001953281 -0.000631347 6 6 -0.000317407 0.004133397 -0.004147204 7 1 0.000850156 -0.001815254 0.001802372 8 1 0.000506771 0.001676465 -0.000289985 9 6 -0.002960222 -0.000927910 -0.006536123 10 1 -0.000235719 -0.001051858 0.000219591 11 6 0.003362966 0.006867729 -0.002770517 12 1 0.000747831 0.000358154 -0.000019685 13 1 -0.001125297 -0.000367638 -0.001590182 14 6 0.001720927 -0.003883482 0.006706406 15 1 -0.000938818 0.001468856 -0.002263953 16 1 0.000310737 0.000366902 0.000325744 ------------------------------------------------------------------- Cartesian Forces: Max 0.007780043 RMS 0.002697123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004473528 RMS 0.001273923 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 --- -0.07964 -0.00092 0.01244 0.01379 0.01483 Eigenvalues --- 0.01537 0.01658 0.01935 0.02486 0.02755 Eigenvalues --- 0.02818 0.02927 0.03229 0.03852 0.04176 Eigenvalues --- 0.04408 0.05003 0.05380 0.06541 0.07468 Eigenvalues --- 0.07889 0.07963 0.08841 0.09262 0.14066 Eigenvalues --- 0.14322 0.14665 0.17621 0.26733 0.30057 Eigenvalues --- 0.31865 0.35864 0.38597 0.39076 0.40133 Eigenvalues --- 0.40201 0.40265 0.40317 0.40483 0.43848 Eigenvalues --- 0.48048 0.54652 Eigenvectors required to have negative eigenvalues: R6 R7 A30 A34 A16 1 0.22695 0.22130 0.20192 -0.20150 0.19723 A17 A9 A10 D22 A27 1 -0.19690 -0.19210 0.18900 0.18879 0.18612 RFO step: Lambda0=6.030837802D-04 Lambda=-1.59711613D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.890 Iteration 1 RMS(Cart)= 0.08332950 RMS(Int)= 0.00449204 Iteration 2 RMS(Cart)= 0.00526408 RMS(Int)= 0.00184827 Iteration 3 RMS(Cart)= 0.00000725 RMS(Int)= 0.00184825 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00184825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 -0.00012 0.00000 -0.00142 -0.00142 2.03191 R2 2.61746 -0.00372 0.00000 0.00427 0.00441 2.62188 R3 2.63486 0.00340 0.00000 0.00743 0.00686 2.64172 R4 2.03213 -0.00018 0.00000 -0.00129 -0.00129 2.03084 R5 2.02734 0.00121 0.00000 -0.00238 -0.00198 2.02536 R6 4.51058 0.00264 0.00000 0.08764 0.08755 4.59813 R7 4.52865 0.00249 0.00000 0.08746 0.08716 4.61581 R8 2.03320 0.00005 0.00000 0.00401 0.00401 2.03722 R9 2.03105 0.00074 0.00000 0.01204 0.01189 2.04294 R10 4.49063 -0.00033 0.00000 -0.01675 -0.01635 4.47428 R11 4.51362 -0.00066 0.00000 -0.04366 -0.04372 4.46990 R12 2.03309 -0.00016 0.00000 -0.00182 -0.00182 2.03127 R13 2.61859 -0.00447 0.00000 -0.00281 -0.00216 2.61643 R14 2.63501 0.00304 0.00000 0.00027 0.00025 2.63526 R15 2.03237 -0.00022 0.00000 -0.00169 -0.00169 2.03069 R16 2.02786 0.00093 0.00000 -0.00482 -0.00436 2.02350 R17 2.03320 0.00005 0.00000 0.00274 0.00274 2.03594 R18 2.03108 0.00055 0.00000 0.01487 0.01405 2.04513 A1 2.07178 0.00013 0.00000 -0.00594 -0.00665 2.06513 A2 2.06184 0.00091 0.00000 -0.00819 -0.00954 2.05230 A3 2.09664 -0.00125 0.00000 -0.01563 -0.01865 2.07799 A4 2.10023 -0.00093 0.00000 -0.00850 -0.00867 2.09155 A5 2.06459 0.00097 0.00000 -0.01637 -0.01484 2.04975 A6 1.52167 0.00121 0.00000 -0.04356 -0.04391 1.47776 A7 1.99895 0.00007 0.00000 -0.00805 -0.01089 1.98806 A8 1.51564 0.00097 0.00000 0.06544 0.06581 1.58145 A9 2.13942 -0.00277 0.00000 0.04376 0.04119 2.18061 A10 1.00448 0.00264 0.00000 -0.04140 -0.04456 0.95993 A11 2.07746 -0.00110 0.00000 -0.02773 -0.03010 2.04736 A12 2.05572 0.00109 0.00000 0.01359 0.01489 2.07060 A13 1.60790 0.00029 0.00000 0.09040 0.08886 1.69676 A14 1.99027 -0.00056 0.00000 -0.03683 -0.03808 1.95219 A15 1.45785 0.00110 0.00000 0.05369 0.05559 1.51344 A16 2.17196 -0.00084 0.00000 -0.06899 -0.07024 2.10171 A17 0.96542 0.00070 0.00000 0.05311 0.04935 1.01477 A18 2.07258 0.00019 0.00000 0.00110 -0.00061 2.07197 A19 2.06249 0.00086 0.00000 0.00033 -0.00162 2.06087 A20 2.10003 -0.00130 0.00000 -0.03346 -0.03614 2.06389 A21 1.52485 0.00131 0.00000 -0.03153 -0.03190 1.49295 A22 1.52400 0.00075 0.00000 0.06391 0.06408 1.58808 A23 2.12607 -0.00246 0.00000 0.04476 0.04241 2.16848 A24 2.09757 -0.00067 0.00000 -0.00331 -0.00402 2.09356 A25 2.06866 0.00062 0.00000 -0.02727 -0.02581 2.04285 A26 1.99795 0.00012 0.00000 -0.00716 -0.01012 1.98783 A27 1.01253 0.00256 0.00000 -0.04148 -0.04478 0.96775 A28 1.60424 0.00096 0.00000 0.13447 0.13447 1.73870 A29 1.46380 0.00071 0.00000 0.03943 0.04177 1.50557 A30 2.15485 -0.00047 0.00000 -0.04963 -0.05128 2.10357 A31 2.07870 -0.00114 0.00000 -0.02295 -0.02774 2.05096 A32 2.06529 0.00043 0.00000 -0.02887 -0.02932 2.03597 A33 1.98807 -0.00021 0.00000 -0.02404 -0.02747 1.96059 A34 0.97564 0.00054 0.00000 0.04113 0.03730 1.01295 D1 -0.32105 0.00011 0.00000 -0.11158 -0.11081 -0.43186 D2 -2.92963 -0.00015 0.00000 -0.04139 -0.04192 -2.97155 D3 1.15690 0.00205 0.00000 -0.06037 -0.05915 1.09774 D4 -3.11265 0.00061 0.00000 -0.01505 -0.01289 -3.12554 D5 0.56196 0.00036 0.00000 0.05515 0.05600 0.61796 D6 -1.63470 0.00255 0.00000 0.03617 0.03876 -1.59594 D7 0.29481 0.00172 0.00000 0.10713 0.10563 0.40044 D8 2.82512 0.00055 0.00000 0.00730 0.00814 2.83326 D9 -1.16738 0.00028 0.00000 -0.00504 -0.00332 -1.17070 D10 3.08837 0.00107 0.00000 0.01158 0.00901 3.09738 D11 -0.66451 -0.00011 0.00000 -0.08824 -0.08848 -0.75298 D12 1.62617 -0.00038 0.00000 -0.10058 -0.09993 1.52624 D13 -1.83315 -0.00002 0.00000 -0.03726 -0.03378 -1.86693 D14 1.81148 0.00006 0.00000 0.02893 0.03037 1.84184 D15 0.01914 0.00040 0.00000 -0.07912 -0.07796 -0.05882 D16 2.08891 0.00021 0.00000 0.13829 0.13860 2.22751 D17 -2.08929 -0.00092 0.00000 0.12793 0.12655 -1.96274 D18 -0.04254 -0.00090 0.00000 0.17502 0.17631 0.13377 D19 2.09196 -0.00006 0.00000 0.13322 0.13373 2.22570 D20 -2.08990 -0.00089 0.00000 0.12729 0.12625 -1.96365 D21 -0.04223 -0.00091 0.00000 0.17372 0.17509 0.13286 D22 1.90388 0.00058 0.00000 0.01773 0.01391 1.91779 D23 -1.81942 -0.00076 0.00000 -0.07525 -0.07715 -1.89657 D24 -0.09177 -0.00018 0.00000 -0.07034 -0.06942 -0.16119 D25 -1.99955 -0.00089 0.00000 0.09660 0.10016 -1.89939 D26 2.20705 0.00028 0.00000 0.13547 0.13259 2.33964 D27 0.20365 0.00035 0.00000 0.15617 0.15518 0.35883 D28 -2.00182 -0.00073 0.00000 0.10737 0.11106 -1.89076 D29 2.20326 0.00052 0.00000 0.14532 0.14213 2.34539 D30 0.20167 0.00039 0.00000 0.15697 0.15751 0.35918 D31 1.17796 0.00181 0.00000 -0.04978 -0.04892 1.12904 D32 -0.31184 0.00012 0.00000 -0.10575 -0.10498 -0.41682 D33 -2.92102 -0.00007 0.00000 -0.02562 -0.02640 -2.94742 D34 -1.62964 0.00251 0.00000 0.05772 0.05963 -1.57001 D35 -3.11943 0.00082 0.00000 0.00175 0.00357 -3.11586 D36 0.55457 0.00063 0.00000 0.08188 0.08214 0.63672 D37 -1.19311 0.00078 0.00000 0.00643 0.00720 -1.18591 D38 0.27383 0.00215 0.00000 0.12690 0.12480 0.39863 D39 2.81846 0.00044 0.00000 -0.01625 -0.01479 2.80367 D40 1.61637 -0.00004 0.00000 -0.10027 -0.10040 1.51597 D41 3.08331 0.00133 0.00000 0.02020 0.01719 3.10051 D42 -0.65524 -0.00038 0.00000 -0.12295 -0.12239 -0.77764 D43 0.01888 0.00041 0.00000 -0.07803 -0.07695 -0.05807 D44 -1.83122 -0.00008 0.00000 -0.04556 -0.04200 -1.87321 D45 1.81344 -0.00002 0.00000 0.02855 0.02972 1.84316 D46 -0.09008 -0.00022 0.00000 -0.07103 -0.07129 -0.16138 D47 1.89432 0.00120 0.00000 0.05755 0.05380 1.94812 D48 -1.81447 -0.00074 0.00000 -0.07796 -0.07884 -1.89331 Item Value Threshold Converged? Maximum Force 0.004474 0.000450 NO RMS Force 0.001274 0.000300 NO Maximum Displacement 0.253872 0.001800 NO RMS Displacement 0.082578 0.001200 NO Predicted change in Energy=-8.294327D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.799793 -1.835373 1.902601 2 1 0 -0.163087 -1.718681 2.366694 3 6 0 0.905266 -2.683357 0.809541 4 1 0 0.198364 -3.482841 0.682871 5 1 0 1.890673 -2.915009 0.457395 6 6 0 1.716317 -0.788933 2.041101 7 1 0 1.583037 -0.122293 2.877771 8 1 0 2.761231 -0.986188 1.846245 9 6 0 1.339169 -0.516796 -0.683488 10 1 0 2.225021 -0.735402 -1.251729 11 6 0 0.307955 -1.440677 -0.677309 12 1 0 0.208992 -2.139673 -1.487471 13 1 0 -0.626405 -1.124670 -0.260535 14 6 0 1.452769 0.352913 0.400663 15 1 0 2.282006 1.040733 0.402137 16 1 0 0.537928 0.810925 0.753547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075238 0.000000 3 C 1.387437 2.120543 0.000000 4 H 2.136260 2.465394 1.074676 0.000000 5 H 2.108139 3.048697 1.071773 1.799217 0.000000 6 C 1.397940 2.121934 2.400706 3.377293 2.656826 7 H 2.121102 2.420456 3.360953 4.245962 3.708386 8 H 2.138114 3.059256 2.720247 3.762313 2.531230 9 C 2.952529 3.606233 2.666721 3.459161 2.712415 10 H 3.631943 4.445546 3.128117 3.924083 2.789906 11 C 2.655865 3.092753 2.027747 2.456121 2.442580 12 H 3.454595 3.894902 2.461027 2.552370 2.685460 13 H 2.686689 2.733102 2.433225 2.670436 3.171185 14 C 2.733275 3.281428 3.112215 4.045514 3.297619 15 H 3.566557 4.177598 3.991270 4.988295 3.975435 16 H 2.896859 3.081002 3.513984 4.307751 3.974947 6 7 8 9 10 6 C 0.000000 7 H 1.078049 0.000000 8 H 1.081075 1.788435 0.000000 9 C 2.763998 3.591333 2.939752 0.000000 10 H 3.332323 4.223840 3.154023 1.074904 0.000000 11 C 3.130176 4.000321 3.548724 1.384557 2.121912 12 H 4.067843 5.001316 4.354091 2.134811 2.468182 13 H 3.301301 3.966782 3.991713 2.100448 3.043784 14 C 2.016012 2.525639 2.365369 1.394519 2.123960 15 H 2.520690 2.823110 2.534465 2.119769 2.427587 16 H 2.367687 2.544696 3.060503 2.114214 3.042785 11 12 13 14 15 11 C 0.000000 12 H 1.074594 0.000000 13 H 1.070790 1.798191 0.000000 14 C 2.385286 3.365267 2.635033 0.000000 15 H 3.349548 4.240635 3.686049 1.077372 0.000000 16 H 2.677676 3.719730 2.475997 1.082237 1.793909 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 -1.442420 -0.106321 -0.269442 2 1 0 -1.790898 -0.204113 -1.281932 3 6 0 -0.896757 -1.221709 0.349543 4 1 0 -1.172245 -2.205930 0.017362 5 1 0 -0.701915 -1.157017 1.401469 6 6 0 -1.057939 1.166292 0.162839 7 1 0 -1.467050 2.012477 -0.365167 8 1 0 -0.984133 1.352250 1.225240 9 6 0 1.458146 0.026815 0.265743 10 1 0 1.848488 -0.034294 1.265402 11 6 0 1.006549 -1.131314 -0.344007 12 1 0 1.377060 -2.087040 -0.021421 13 1 0 0.795951 -1.079220 -1.392589 14 6 0 0.930550 1.245613 -0.159530 15 1 0 1.261375 2.135777 0.349286 16 1 0 0.844589 1.390856 -1.228526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6627694 3.9353611 2.4606126 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 231.3774245118 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999258 0.001010 -0.003408 -0.038349 Ang= 4.41 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724610. 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) = -231.614230647 A.U. after 12 cycles NFock= 12 Conv=0.52D-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 -0.000506432 0.009901804 -0.011823730 2 1 0.000103536 -0.002732649 0.002353943 3 6 -0.003296532 -0.003157805 0.006204551 4 1 -0.001564554 0.000075532 -0.000192843 5 1 0.000533242 -0.000048628 -0.004054225 6 6 0.012893497 -0.002977493 0.000951897 7 1 -0.001459753 0.004212977 -0.004397905 8 1 -0.004247523 -0.001536259 -0.000420103 9 6 0.007200681 -0.010528055 0.013181516 10 1 -0.000513084 0.000410251 -0.002585996 11 6 -0.000133465 -0.000167933 -0.008883987 12 1 0.000778325 -0.001194210 -0.000599248 13 1 -0.002977705 -0.003150315 0.002521376 14 6 -0.012544735 0.015224905 0.002820551 15 1 0.001739842 -0.002395746 0.004808421 16 1 0.003994658 -0.001936376 0.000115781 ------------------------------------------------------------------- Cartesian Forces: Max 0.015224905 RMS 0.005523224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006561039 RMS 0.002581632 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07812 0.00198 0.01229 0.01370 0.01514 Eigenvalues --- 0.01650 0.01711 0.02399 0.02524 0.02794 Eigenvalues --- 0.02834 0.02913 0.03216 0.03858 0.04313 Eigenvalues --- 0.04566 0.05008 0.05422 0.06512 0.07322 Eigenvalues --- 0.07703 0.07877 0.09003 0.09346 0.13415 Eigenvalues --- 0.13739 0.14540 0.17932 0.27087 0.29694 Eigenvalues --- 0.31756 0.36038 0.38601 0.39071 0.40156 Eigenvalues --- 0.40201 0.40263 0.40322 0.40479 0.43888 Eigenvalues --- 0.48025 0.54781 Eigenvectors required to have negative eigenvalues: R6 R7 A30 D22 A34 1 -0.23861 -0.23635 -0.19571 -0.19492 0.19484 A9 A10 A17 A27 A16 1 0.19174 -0.18905 0.18872 -0.18755 -0.18682 RFO step: Lambda0=2.895609158D-04 Lambda=-7.15550864D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05688500 RMS(Int)= 0.00219117 Iteration 2 RMS(Cart)= 0.00255456 RMS(Int)= 0.00098572 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00098572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00098572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03191 0.00063 0.00000 0.00131 0.00131 2.03322 R2 2.62188 -0.00027 0.00000 0.00065 0.00102 2.62290 R3 2.64172 0.00236 0.00000 -0.01054 -0.01108 2.63064 R4 2.03084 0.00100 0.00000 0.00122 0.00122 2.03207 R5 2.02536 0.00221 0.00000 0.00196 0.00242 2.02778 R6 4.59813 -0.00146 0.00000 -0.06339 -0.06365 4.53448 R7 4.61581 -0.00236 0.00000 -0.06911 -0.06929 4.54652 R8 2.03722 -0.00063 0.00000 -0.00250 -0.00250 2.03471 R9 2.04294 -0.00619 0.00000 -0.01084 -0.01115 2.03179 R10 4.47428 -0.00174 0.00000 0.01100 0.01147 4.48575 R11 4.46990 -0.00183 0.00000 0.02165 0.02158 4.49148 R12 2.03127 0.00086 0.00000 0.00178 0.00178 2.03305 R13 2.61643 0.00321 0.00000 0.00769 0.00829 2.62472 R14 2.63526 0.00632 0.00000 -0.00227 -0.00257 2.63269 R15 2.03069 0.00116 0.00000 0.00162 0.00162 2.03231 R16 2.02350 0.00283 0.00000 0.00503 0.00555 2.02905 R17 2.03594 -0.00018 0.00000 -0.00090 -0.00090 2.03504 R18 2.04513 -0.00656 0.00000 -0.01194 -0.01269 2.03244 A1 2.06513 -0.00216 0.00000 -0.00043 -0.00089 2.06424 A2 2.05230 -0.00029 0.00000 0.01019 0.00945 2.06175 A3 2.07799 0.00392 0.00000 0.02039 0.01860 2.09658 A4 2.09155 0.00276 0.00000 -0.00163 -0.00163 2.08992 A5 2.04975 -0.00386 0.00000 -0.00140 -0.00043 2.04932 A6 1.47776 0.00073 0.00000 0.04214 0.04197 1.51973 A7 1.98806 0.00153 0.00000 0.00707 0.00646 1.99452 A8 1.58145 -0.00128 0.00000 -0.03811 -0.03768 1.54377 A9 2.18061 0.00067 0.00000 -0.01199 -0.01343 2.16718 A10 0.95993 -0.00059 0.00000 0.01800 0.01660 0.97652 A11 2.04736 0.00138 0.00000 0.02051 0.01911 2.06647 A12 2.07060 -0.00087 0.00000 0.00924 0.00820 2.07880 A13 1.69676 -0.00147 0.00000 -0.05544 -0.05609 1.64067 A14 1.95219 0.00057 0.00000 0.02741 0.02640 1.97859 A15 1.51344 -0.00420 0.00000 -0.04646 -0.04569 1.46775 A16 2.10171 0.00408 0.00000 0.01976 0.02008 2.12179 A17 1.01477 -0.00407 0.00000 -0.00823 -0.00986 1.00491 A18 2.07197 -0.00306 0.00000 -0.00832 -0.00900 2.06297 A19 2.06087 -0.00044 0.00000 0.00169 0.00073 2.06160 A20 2.06389 0.00491 0.00000 0.03691 0.03545 2.09935 A21 1.49295 -0.00133 0.00000 0.02766 0.02765 1.52060 A22 1.58808 -0.00095 0.00000 -0.03981 -0.03949 1.54859 A23 2.16848 0.00098 0.00000 -0.00945 -0.01099 2.15749 A24 2.09356 0.00266 0.00000 -0.00428 -0.00445 2.08910 A25 2.04285 -0.00252 0.00000 0.01152 0.01245 2.05530 A26 1.98783 0.00110 0.00000 0.00427 0.00359 1.99142 A27 0.96775 -0.00096 0.00000 0.01560 0.01423 0.98198 A28 1.73870 -0.00618 0.00000 -0.09919 -0.09888 1.63982 A29 1.50557 -0.00261 0.00000 -0.03289 -0.03212 1.47345 A30 2.10357 0.00436 0.00000 0.01294 0.01377 2.11734 A31 2.05096 0.00132 0.00000 0.01703 0.01383 2.06479 A32 2.03597 0.00262 0.00000 0.05085 0.04860 2.08457 A33 1.96059 -0.00093 0.00000 0.01536 0.01322 1.97381 A34 1.01295 -0.00413 0.00000 -0.00362 -0.00548 1.00747 D1 -0.43186 0.00202 0.00000 0.06235 0.06263 -0.36923 D2 -2.97155 0.00078 0.00000 0.05286 0.05265 -2.91890 D3 1.09774 0.00064 0.00000 0.04273 0.04342 1.14116 D4 -3.12554 -0.00142 0.00000 -0.01269 -0.01166 -3.13720 D5 0.61796 -0.00265 0.00000 -0.02218 -0.02164 0.59632 D6 -1.59594 -0.00280 0.00000 -0.03231 -0.03087 -1.62681 D7 0.40044 -0.00350 0.00000 -0.08198 -0.08263 0.31781 D8 2.83326 -0.00171 0.00000 0.01090 0.01159 2.84485 D9 -1.17070 0.00184 0.00000 -0.00334 -0.00282 -1.17352 D10 3.09738 -0.00057 0.00000 -0.01021 -0.01108 3.08630 D11 -0.75298 0.00122 0.00000 0.08267 0.08314 -0.66985 D12 1.52624 0.00477 0.00000 0.06843 0.06873 1.59497 D13 -1.86693 0.00213 0.00000 0.00567 0.00714 -1.85979 D14 1.84184 0.00041 0.00000 -0.00054 0.00027 1.84211 D15 -0.05882 0.00038 0.00000 0.05540 0.05637 -0.00245 D16 2.22751 -0.00518 0.00000 -0.10227 -0.10138 2.12613 D17 -1.96274 -0.00231 0.00000 -0.10179 -0.10184 -2.06459 D18 0.13377 -0.00109 0.00000 -0.12870 -0.12830 0.00547 D19 2.22570 -0.00490 0.00000 -0.09566 -0.09486 2.13084 D20 -1.96365 -0.00212 0.00000 -0.09746 -0.09745 -2.06110 D21 0.13286 -0.00107 0.00000 -0.12765 -0.12742 0.00544 D22 1.91779 0.00127 0.00000 -0.02315 -0.02498 1.89281 D23 -1.89657 0.00332 0.00000 0.06284 0.06242 -1.83415 D24 -0.16119 0.00045 0.00000 0.03219 0.03218 -0.12901 D25 -1.89939 -0.00018 0.00000 -0.04848 -0.04641 -1.94580 D26 2.33964 -0.00110 0.00000 -0.06389 -0.06471 2.27493 D27 0.35883 0.00003 0.00000 -0.07132 -0.07102 0.28780 D28 -1.89076 -0.00096 0.00000 -0.06173 -0.06002 -1.95078 D29 2.34539 -0.00180 0.00000 -0.07245 -0.07397 2.27143 D30 0.35918 0.00008 0.00000 -0.07272 -0.07208 0.28710 D31 1.12904 0.00001 0.00000 0.02614 0.02678 1.15582 D32 -0.41682 0.00213 0.00000 0.05585 0.05611 -0.36071 D33 -2.94742 -0.00033 0.00000 0.03439 0.03431 -2.91312 D34 -1.57001 -0.00329 0.00000 -0.04738 -0.04609 -1.61609 D35 -3.11586 -0.00116 0.00000 -0.01768 -0.01676 -3.13262 D36 0.63672 -0.00363 0.00000 -0.03913 -0.03856 0.59816 D37 -1.18591 0.00177 0.00000 -0.00092 -0.00100 -1.18691 D38 0.39863 -0.00421 0.00000 -0.08734 -0.08823 0.31040 D39 2.80367 -0.00060 0.00000 0.02942 0.03092 2.83459 D40 1.51597 0.00437 0.00000 0.06949 0.06932 1.58529 D41 3.10051 -0.00162 0.00000 -0.01693 -0.01792 3.08259 D42 -0.77764 0.00199 0.00000 0.09984 0.10124 -0.67640 D43 -0.05807 0.00037 0.00000 0.05456 0.05564 -0.00242 D44 -1.87321 0.00364 0.00000 0.01299 0.01431 -1.85891 D45 1.84316 0.00068 0.00000 -0.00403 -0.00330 1.83986 D46 -0.16138 0.00039 0.00000 0.03326 0.03297 -0.12841 D47 1.94812 -0.00216 0.00000 -0.05242 -0.05458 1.89354 D48 -1.89331 0.00209 0.00000 0.05816 0.05799 -1.83533 Item Value Threshold Converged? Maximum Force 0.006561 0.000450 NO RMS Force 0.002582 0.000300 NO Maximum Displacement 0.189880 0.001800 NO RMS Displacement 0.057039 0.001200 NO Predicted change in Energy=-4.195654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.805250 -1.802552 1.886079 2 1 0 -0.134277 -1.675736 2.394841 3 6 0 0.859179 -2.683592 0.814938 4 1 0 0.114810 -3.453758 0.719652 5 1 0 1.830039 -2.960991 0.451724 6 6 0 1.761745 -0.799289 2.014363 7 1 0 1.663967 -0.099355 2.826684 8 1 0 2.783390 -1.014820 1.757867 9 6 0 1.348846 -0.519321 -0.638653 10 1 0 2.251622 -0.701833 -1.194647 11 6 0 0.336424 -1.468144 -0.701072 12 1 0 0.309472 -2.165481 -1.519360 13 1 0 -0.631927 -1.191471 -0.328734 14 6 0 1.401646 0.383027 0.421479 15 1 0 2.230764 1.068700 0.467577 16 1 0 0.488076 0.799296 0.807294 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075933 0.000000 3 C 1.387978 2.121043 0.000000 4 H 2.136292 2.455538 1.075324 0.000000 5 H 2.109395 3.047314 1.073054 1.804610 0.000000 6 C 1.392076 2.123163 2.409117 3.381551 2.668232 7 H 2.126737 2.430051 3.372401 4.253410 3.722496 8 H 2.133072 3.058648 2.715972 3.761334 2.530311 9 C 2.883825 3.569179 2.652691 3.461035 2.717024 10 H 3.576932 4.418759 3.147173 3.975374 2.827024 11 C 2.650467 3.138364 2.012181 2.451577 2.405913 12 H 3.460422 3.969601 2.453479 2.590506 2.613452 13 H 2.710035 2.810699 2.399543 2.602820 3.130749 14 C 2.697683 3.239093 3.138986 4.057804 3.371482 15 H 3.505470 4.103620 4.010187 4.999343 4.049597 16 H 2.834429 3.005564 3.502611 4.270302 4.008373 6 7 8 9 10 6 C 0.000000 7 H 1.076724 0.000000 8 H 1.075176 1.798209 0.000000 9 C 2.699511 3.504887 2.836678 0.000000 10 H 3.247649 4.108457 3.016302 1.075846 0.000000 11 C 3.138869 4.010114 3.498504 1.388943 2.121046 12 H 4.057435 4.999163 4.264330 2.136770 2.453498 13 H 3.372473 4.052223 4.006183 2.114544 3.050312 14 C 2.016140 2.467086 2.376789 1.393162 2.123969 15 H 2.470204 2.692767 2.512230 2.126813 2.428623 16 H 2.373757 2.503643 3.076211 2.137858 3.061250 11 12 13 14 15 11 C 0.000000 12 H 1.075453 0.000000 13 H 1.073725 1.803474 0.000000 14 C 2.412810 3.384463 2.679045 0.000000 15 H 3.374884 4.254316 3.733294 1.076898 0.000000 16 H 2.727536 3.772946 2.551101 1.075520 1.795814 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 -1.414181 -0.016465 -0.277714 2 1 0 -1.794768 -0.055691 -1.283322 3 6 0 -0.963874 -1.194822 0.301234 4 1 0 -1.297985 -2.140920 -0.085535 5 1 0 -0.785710 -1.188858 1.359377 6 6 0 -0.982686 1.212615 0.213257 7 1 0 -1.308364 2.107609 -0.288992 8 1 0 -0.862140 1.338862 1.274168 9 6 0 1.416223 -0.023837 0.274740 10 1 0 1.807241 -0.065587 1.276143 11 6 0 0.956389 -1.201740 -0.299942 12 1 0 1.286640 -2.148550 0.088754 13 1 0 0.770116 -1.202823 -1.357386 14 6 0 0.988064 1.209264 -0.212128 15 1 0 1.320983 2.100772 0.291943 16 1 0 0.864380 1.345100 -1.271841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5976549 4.0377578 2.4773039 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 231.8638998100 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999692 -0.000822 0.002081 0.024734 Ang= -2.85 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) = -231.618515709 A.U. after 12 cycles NFock= 12 Conv=0.61D-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 -0.000201955 0.003407308 0.000167519 2 1 0.000229573 -0.000537552 0.000576766 3 6 0.000210141 0.000161160 0.001605270 4 1 -0.000591191 0.000273032 0.000018333 5 1 -0.000212169 -0.001756778 -0.002338233 6 6 0.001850481 -0.001312007 0.000843762 7 1 0.000063784 0.000602374 -0.000904976 8 1 -0.000745833 -0.000941174 -0.000196905 9 6 0.001290911 0.000834317 0.002911366 10 1 -0.000137185 0.000332790 -0.000368179 11 6 0.000614651 0.001512164 -0.000234144 12 1 0.000732509 -0.000209681 -0.000075814 13 1 -0.001167104 -0.001673165 -0.000419139 14 6 -0.001759708 0.001414842 -0.001116585 15 1 0.000155112 -0.000723669 0.000917405 16 1 -0.000332016 -0.001383961 -0.001386447 ------------------------------------------------------------------- Cartesian Forces: Max 0.003407308 RMS 0.001145427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001842858 RMS 0.000537844 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 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07676 0.00187 0.01147 0.01392 0.01530 Eigenvalues --- 0.01656 0.01721 0.02398 0.02536 0.02808 Eigenvalues --- 0.02869 0.02928 0.03237 0.03869 0.04446 Eigenvalues --- 0.04521 0.05270 0.05496 0.06549 0.07490 Eigenvalues --- 0.07829 0.07952 0.09174 0.09425 0.13913 Eigenvalues --- 0.14177 0.14636 0.18247 0.27050 0.29876 Eigenvalues --- 0.32067 0.36117 0.38607 0.39074 0.40197 Eigenvalues --- 0.40228 0.40266 0.40336 0.40491 0.43943 Eigenvalues --- 0.48048 0.54850 Eigenvectors required to have negative eigenvalues: R6 R7 D22 A9 A30 1 0.23744 0.23489 0.19281 -0.19140 0.19057 A34 A10 A27 D47 A17 1 -0.19024 0.18937 0.18779 0.18664 -0.18620 RFO step: Lambda0=6.091829302D-07 Lambda=-2.46268086D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08422909 RMS(Int)= 0.00723950 Iteration 2 RMS(Cart)= 0.00631466 RMS(Int)= 0.00194628 Iteration 3 RMS(Cart)= 0.00004339 RMS(Int)= 0.00194587 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00194587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 0.00001 0.00000 -0.00059 -0.00059 2.03263 R2 2.62290 0.00129 0.00000 0.01429 0.01448 2.63738 R3 2.63064 -0.00096 0.00000 -0.01156 -0.01177 2.61887 R4 2.03207 0.00021 0.00000 0.00268 0.00268 2.03474 R5 2.02778 0.00115 0.00000 0.00670 0.00706 2.03484 R6 4.53448 -0.00018 0.00000 -0.01625 -0.01619 4.51829 R7 4.54652 -0.00021 0.00000 -0.05054 -0.05046 4.49605 R8 2.03471 -0.00030 0.00000 -0.00215 -0.00215 2.03256 R9 2.03179 -0.00100 0.00000 -0.00370 -0.00420 2.02759 R10 4.48575 0.00031 0.00000 0.07473 0.07466 4.56041 R11 4.49148 0.00033 0.00000 0.05264 0.05266 4.54414 R12 2.03305 0.00002 0.00000 -0.00038 -0.00038 2.03267 R13 2.62472 0.00040 0.00000 0.00351 0.00372 2.62844 R14 2.63269 -0.00184 0.00000 -0.02322 -0.02342 2.60927 R15 2.03231 0.00018 0.00000 0.00152 0.00152 2.03383 R16 2.02905 0.00070 0.00000 0.00259 0.00241 2.03146 R17 2.03504 -0.00030 0.00000 -0.00381 -0.00381 2.03124 R18 2.03244 -0.00116 0.00000 -0.00503 -0.00486 2.02758 A1 2.06424 -0.00001 0.00000 -0.00566 -0.00544 2.05880 A2 2.06175 0.00015 0.00000 0.00134 0.00189 2.06364 A3 2.09658 -0.00004 0.00000 0.01223 0.01071 2.10729 A4 2.08992 0.00015 0.00000 -0.02436 -0.02340 2.06652 A5 2.04932 0.00003 0.00000 0.05315 0.05523 2.10455 A6 1.51973 0.00018 0.00000 0.08284 0.08051 1.60024 A7 1.99452 0.00010 0.00000 -0.01651 -0.01890 1.97562 A8 1.54377 -0.00027 0.00000 -0.07338 -0.07294 1.47083 A9 2.16718 -0.00038 0.00000 -0.04307 -0.04878 2.11840 A10 0.97652 0.00026 0.00000 0.03730 0.03179 1.00831 A11 2.06647 -0.00017 0.00000 0.01370 0.01469 2.08115 A12 2.07880 0.00064 0.00000 0.00514 0.00589 2.08469 A13 1.64067 -0.00080 0.00000 -0.09888 -0.10000 1.54066 A14 1.97859 -0.00019 0.00000 0.00255 0.00096 1.97954 A15 1.46775 -0.00019 0.00000 0.04871 0.05024 1.51799 A16 2.12179 0.00039 0.00000 0.02671 0.02354 2.14533 A17 1.00491 -0.00035 0.00000 -0.00819 -0.01260 0.99231 A18 2.06297 0.00001 0.00000 0.00409 0.00477 2.06774 A19 2.06160 0.00004 0.00000 0.00854 0.00879 2.07039 A20 2.09935 0.00008 0.00000 -0.00850 -0.00996 2.08939 A21 1.52060 0.00046 0.00000 0.09492 0.09389 1.61449 A22 1.54859 -0.00055 0.00000 -0.08905 -0.08799 1.46061 A23 2.15749 -0.00008 0.00000 -0.01489 -0.02123 2.13627 A24 2.08910 0.00017 0.00000 -0.02036 -0.01889 2.07021 A25 2.05530 -0.00038 0.00000 0.02299 0.02445 2.07975 A26 1.99142 0.00033 0.00000 -0.00345 -0.00556 1.98586 A27 0.98198 0.00021 0.00000 0.02165 0.01634 0.99832 A28 1.63982 -0.00037 0.00000 -0.06845 -0.07098 1.56884 A29 1.47345 -0.00052 0.00000 0.02388 0.02493 1.49838 A30 2.11734 0.00047 0.00000 0.04306 0.03994 2.15728 A31 2.06479 -0.00013 0.00000 0.02078 0.02149 2.08629 A32 2.08457 0.00018 0.00000 -0.03665 -0.03502 2.04954 A33 1.97381 0.00014 0.00000 0.02680 0.02561 1.99942 A34 1.00747 -0.00035 0.00000 -0.01798 -0.02242 0.98505 D1 -0.36923 0.00045 0.00000 0.07540 0.07613 -0.29310 D2 -2.91890 -0.00009 0.00000 0.05832 0.05831 -2.86059 D3 1.14116 0.00023 0.00000 0.04042 0.03880 1.17996 D4 -3.13720 0.00015 0.00000 0.05180 0.05391 -3.08329 D5 0.59632 -0.00039 0.00000 0.03472 0.03610 0.63242 D6 -1.62681 -0.00007 0.00000 0.01682 0.01659 -1.61022 D7 0.31781 -0.00065 0.00000 -0.00213 -0.00310 0.31470 D8 2.84485 -0.00023 0.00000 0.03575 0.03624 2.88109 D9 -1.17352 0.00000 0.00000 -0.00480 -0.00510 -1.17862 D10 3.08630 -0.00039 0.00000 0.01996 0.01764 3.10394 D11 -0.66985 0.00004 0.00000 0.05784 0.05699 -0.61286 D12 1.59497 0.00026 0.00000 0.01729 0.01564 1.61061 D13 -1.85979 0.00046 0.00000 -0.02027 -0.01673 -1.87652 D14 1.84211 -0.00007 0.00000 -0.03215 -0.03052 1.81160 D15 -0.00245 0.00047 0.00000 0.11100 0.10871 0.10626 D16 2.12613 -0.00100 0.00000 -0.13282 -0.13256 1.99357 D17 -2.06459 -0.00084 0.00000 -0.15681 -0.15892 -2.22351 D18 0.00547 -0.00105 0.00000 -0.24781 -0.24397 -0.23850 D19 2.13084 -0.00120 0.00000 -0.15157 -0.15064 1.98019 D20 -2.06110 -0.00102 0.00000 -0.17086 -0.17334 -2.23444 D21 0.00544 -0.00104 0.00000 -0.24637 -0.24630 -0.24086 D22 1.89281 0.00014 0.00000 -0.02958 -0.03291 1.85990 D23 -1.83415 0.00053 0.00000 0.01018 0.00877 -1.82538 D24 -0.12901 0.00037 0.00000 0.08828 0.08793 -0.04108 D25 -1.94580 -0.00103 0.00000 -0.13483 -0.13444 -2.08024 D26 2.27493 -0.00092 0.00000 -0.15766 -0.15601 2.11892 D27 0.28780 -0.00065 0.00000 -0.19542 -0.19519 0.09262 D28 -1.95078 -0.00083 0.00000 -0.11241 -0.11130 -2.06208 D29 2.27143 -0.00071 0.00000 -0.13897 -0.13826 2.13317 D30 0.28710 -0.00063 0.00000 -0.19239 -0.19387 0.09324 D31 1.15582 -0.00005 0.00000 0.01147 0.01147 1.16728 D32 -0.36071 0.00033 0.00000 0.05812 0.05890 -0.30180 D33 -2.91312 0.00001 0.00000 0.06044 0.06064 -2.85248 D34 -1.61609 -0.00044 0.00000 -0.00280 -0.00135 -1.61744 D35 -3.13262 -0.00005 0.00000 0.04385 0.04609 -3.08653 D36 0.59816 -0.00037 0.00000 0.04617 0.04783 0.64598 D37 -1.18691 0.00019 0.00000 0.02639 0.02763 -1.15929 D38 0.31040 -0.00061 0.00000 0.01753 0.01674 0.32714 D39 2.83459 -0.00023 0.00000 0.04587 0.04655 2.88114 D40 1.58529 0.00056 0.00000 0.03973 0.03962 1.62490 D41 3.08259 -0.00023 0.00000 0.03087 0.02873 3.11133 D42 -0.67640 0.00015 0.00000 0.05921 0.05854 -0.61786 D43 -0.00242 0.00046 0.00000 0.10973 0.11075 0.10833 D44 -1.85891 0.00020 0.00000 -0.03276 -0.02968 -1.88858 D45 1.83986 -0.00007 0.00000 -0.02432 -0.02298 1.81688 D46 -0.12841 0.00035 0.00000 0.08572 0.08680 -0.04160 D47 1.89354 0.00041 0.00000 -0.01136 -0.01506 1.87848 D48 -1.83533 0.00068 0.00000 0.01505 0.01327 -1.82205 Item Value Threshold Converged? Maximum Force 0.001843 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.283200 0.001800 NO RMS Displacement 0.084790 0.001200 NO Predicted change in Energy=-1.865084D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827690 -1.773587 1.905160 2 1 0 -0.085117 -1.612494 2.450866 3 6 0 0.803924 -2.678213 0.842661 4 1 0 -0.017610 -3.371260 0.778344 5 1 0 1.720898 -3.068434 0.434785 6 6 0 1.824626 -0.815375 1.997473 7 1 0 1.800099 -0.107980 2.807336 8 1 0 2.818028 -1.054564 1.670102 9 6 0 1.368620 -0.491312 -0.622895 10 1 0 2.293723 -0.627983 -1.154416 11 6 0 0.391266 -1.475254 -0.729041 12 1 0 0.459335 -2.184464 -1.535711 13 1 0 -0.617724 -1.244838 -0.438398 14 6 0 1.340321 0.389586 0.439994 15 1 0 2.112828 1.130994 0.534447 16 1 0 0.378120 0.699855 0.799328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075621 0.000000 3 C 1.395643 2.124259 0.000000 4 H 2.129978 2.427992 1.076740 0.000000 5 H 2.153242 3.073439 1.076789 1.797816 0.000000 6 C 1.385848 2.118509 2.417766 3.378262 2.743907 7 H 2.129259 2.438170 3.385027 4.250866 3.794675 8 H 2.129247 3.057634 2.716158 3.768707 2.604876 9 C 2.885810 3.580280 2.692447 3.489871 2.807908 10 H 3.580876 4.430147 3.226649 4.074726 2.968079 11 C 2.686723 3.218320 2.021792 2.456466 2.379208 12 H 3.484839 4.064034 2.453402 2.644015 2.501160 13 H 2.803758 2.960859 2.390974 2.522354 3.091456 14 C 2.662484 3.175500 3.140263 4.012782 3.478903 15 H 3.459339 4.003792 4.039590 4.986837 4.218855 16 H 2.746433 2.879084 3.405074 4.090357 4.016957 6 7 8 9 10 6 C 0.000000 7 H 1.075587 0.000000 8 H 1.072954 1.795968 0.000000 9 C 2.679419 3.478449 2.770537 0.000000 10 H 3.192111 4.026108 2.904268 1.075644 0.000000 11 C 3.150212 4.044775 3.438320 1.390909 2.125596 12 H 4.027631 4.997148 4.137312 2.127626 2.435775 13 H 3.476058 4.203939 4.035638 2.132464 3.061000 14 C 2.027861 2.462372 2.404653 1.380767 2.118152 15 H 2.451909 2.607467 2.561969 2.127244 2.445195 16 H 2.413266 2.589734 3.128800 2.103019 3.041349 11 12 13 14 15 11 C 0.000000 12 H 1.076257 0.000000 13 H 1.075000 1.801957 0.000000 14 C 2.396868 3.362332 2.697565 0.000000 15 H 3.369378 4.244038 3.747922 1.074884 0.000000 16 H 2.658417 3.711913 2.511076 1.072949 1.807002 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 -1.412715 -0.053156 -0.276209 2 1 0 -1.804437 -0.057820 -1.277954 3 6 0 -0.924883 -1.254024 0.241241 4 1 0 -1.200239 -2.172334 -0.248917 5 1 0 -0.765127 -1.369679 1.299814 6 6 0 -1.033975 1.161056 0.274081 7 1 0 -1.396811 2.073167 -0.165566 8 1 0 -0.871557 1.232819 1.332240 9 6 0 1.415851 0.075886 0.280979 10 1 0 1.806984 0.111345 1.282362 11 6 0 1.036527 -1.156943 -0.239478 12 1 0 1.395380 -2.051245 0.239872 13 1 0 0.902029 -1.258314 -1.301203 14 6 0 0.916497 1.236645 -0.275617 15 1 0 1.189423 2.186763 0.146475 16 1 0 0.760541 1.248516 -1.337105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6018469 4.0187199 2.4707714 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 231.7336073088 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999701 0.000577 0.000790 -0.024439 Ang= 2.80 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618842879 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.001957936 -0.005011054 -0.003850226 2 1 -0.000027443 -0.000044718 -0.000074993 3 6 -0.001468251 0.002623004 -0.001436962 4 1 0.000322816 -0.000069813 0.000312237 5 1 -0.000068175 0.002000249 0.003692245 6 6 -0.000982174 0.000825461 0.001324241 7 1 -0.000849158 0.000294698 0.000252453 8 1 0.000291126 -0.000610951 -0.001369586 9 6 0.000602438 -0.005089066 -0.002049414 10 1 -0.000008058 -0.000439521 -0.000028263 11 6 -0.000391938 -0.002890710 -0.000666144 12 1 -0.000896357 0.000164391 -0.000243709 13 1 0.000716400 0.000527054 -0.000101212 14 6 0.000313074 0.005335618 0.000840656 15 1 -0.000042973 0.000914420 0.000030524 16 1 0.000530739 0.001470938 0.003368152 ------------------------------------------------------------------- Cartesian Forces: Max 0.005335618 RMS 0.001851408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006262230 RMS 0.001119207 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07528 0.00458 0.01150 0.01444 0.01533 Eigenvalues --- 0.01660 0.01710 0.02428 0.02536 0.02808 Eigenvalues --- 0.02856 0.02979 0.03273 0.03894 0.04467 Eigenvalues --- 0.04524 0.05243 0.05940 0.06548 0.07488 Eigenvalues --- 0.07938 0.08061 0.09183 0.09449 0.13995 Eigenvalues --- 0.14266 0.14646 0.18257 0.26827 0.29967 Eigenvalues --- 0.32191 0.36068 0.38630 0.39073 0.40142 Eigenvalues --- 0.40202 0.40266 0.40352 0.40431 0.44172 Eigenvalues --- 0.48031 0.54808 Eigenvectors required to have negative eigenvalues: R6 R7 A30 A34 D22 1 0.23609 0.23601 0.19307 -0.19184 0.19157 A17 A16 A27 A23 A10 1 -0.18763 0.18612 0.18313 -0.18305 0.18300 RFO step: Lambda0=5.012303387D-06 Lambda=-1.09949174D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01981838 RMS(Int)= 0.00049357 Iteration 2 RMS(Cart)= 0.00038854 RMS(Int)= 0.00016601 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00016601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03263 -0.00002 0.00000 0.00030 0.00030 2.03293 R2 2.63738 -0.00383 0.00000 -0.01546 -0.01542 2.62196 R3 2.61887 0.00097 0.00000 0.00443 0.00441 2.62328 R4 2.03474 -0.00022 0.00000 -0.00163 -0.00163 2.03312 R5 2.03484 -0.00168 0.00000 -0.00557 -0.00550 2.02934 R6 4.51829 -0.00036 0.00000 -0.00177 -0.00188 4.51641 R7 4.49605 -0.00083 0.00000 0.02460 0.02464 4.52070 R8 2.03256 0.00040 0.00000 0.00024 0.00024 2.03280 R9 2.02759 0.00081 0.00000 0.00532 0.00522 2.03281 R10 4.56041 0.00005 0.00000 -0.02981 -0.02970 4.53071 R11 4.54414 0.00000 0.00000 0.00227 0.00224 4.54637 R12 2.03267 0.00006 0.00000 0.00041 0.00041 2.03309 R13 2.62844 0.00096 0.00000 -0.00104 -0.00102 2.62742 R14 2.60927 0.00626 0.00000 0.02056 0.02052 2.62979 R15 2.03383 0.00002 0.00000 -0.00014 -0.00014 2.03369 R16 2.03146 -0.00044 0.00000 -0.00037 -0.00037 2.03108 R17 2.03124 0.00060 0.00000 0.00229 0.00229 2.03353 R18 2.02758 0.00090 0.00000 0.00222 0.00221 2.02978 A1 2.05880 -0.00025 0.00000 0.00763 0.00755 2.06635 A2 2.06364 -0.00061 0.00000 0.00097 0.00101 2.06464 A3 2.10729 0.00099 0.00000 -0.01319 -0.01327 2.09402 A4 2.06652 0.00036 0.00000 0.01121 0.01102 2.07754 A5 2.10455 -0.00200 0.00000 -0.04018 -0.04011 2.06444 A6 1.60024 0.00151 0.00000 0.00479 0.00484 1.60508 A7 1.97562 0.00063 0.00000 0.01316 0.01286 1.98848 A8 1.47083 -0.00016 0.00000 0.00962 0.00938 1.48021 A9 2.11840 0.00074 0.00000 0.02298 0.02291 2.14131 A10 1.00831 -0.00040 0.00000 -0.01336 -0.01369 0.99462 A11 2.08115 0.00070 0.00000 -0.00211 -0.00206 2.07909 A12 2.08469 -0.00200 0.00000 -0.02352 -0.02383 2.06087 A13 1.54066 0.00169 0.00000 0.03570 0.03616 1.57682 A14 1.97954 0.00120 0.00000 0.01227 0.01214 1.99169 A15 1.51799 -0.00109 0.00000 -0.01938 -0.01938 1.49861 A16 2.14533 -0.00018 0.00000 0.00670 0.00668 2.15201 A17 0.99231 0.00018 0.00000 -0.00402 -0.00424 0.98807 A18 2.06774 -0.00093 0.00000 -0.00648 -0.00635 2.06138 A19 2.07039 -0.00052 0.00000 -0.01157 -0.01162 2.05877 A20 2.08939 0.00146 0.00000 0.01794 0.01787 2.10725 A21 1.61449 -0.00116 0.00000 -0.02248 -0.02227 1.59222 A22 1.46061 0.00090 0.00000 0.02250 0.02259 1.48320 A23 2.13627 0.00039 0.00000 0.00134 0.00092 2.13719 A24 2.07021 0.00017 0.00000 0.00541 0.00551 2.07572 A25 2.07975 0.00035 0.00000 -0.00096 -0.00095 2.07880 A26 1.98586 -0.00053 0.00000 -0.00257 -0.00271 1.98315 A27 0.99832 -0.00055 0.00000 -0.00150 -0.00170 0.99662 A28 1.56884 -0.00229 0.00000 -0.01596 -0.01590 1.55294 A29 1.49838 0.00093 0.00000 0.01308 0.01288 1.51126 A30 2.15728 -0.00021 0.00000 -0.01509 -0.01494 2.14234 A31 2.08629 0.00058 0.00000 -0.00948 -0.00946 2.07683 A32 2.04954 0.00123 0.00000 0.03674 0.03674 2.08629 A33 1.99942 -0.00081 0.00000 -0.01982 -0.01980 1.97962 A34 0.98505 0.00017 0.00000 0.01012 0.00979 0.99484 D1 -0.29310 -0.00033 0.00000 -0.02061 -0.02060 -0.31370 D2 -2.86059 0.00140 0.00000 0.00513 0.00495 -2.85563 D3 1.17996 0.00030 0.00000 -0.00734 -0.00745 1.17250 D4 -3.08329 -0.00060 0.00000 -0.00635 -0.00631 -3.08960 D5 0.63242 0.00113 0.00000 0.01939 0.01924 0.65166 D6 -1.61022 0.00002 0.00000 0.00691 0.00683 -1.60339 D7 0.31470 0.00025 0.00000 0.01822 0.01812 0.33283 D8 2.88109 0.00045 0.00000 -0.00323 -0.00317 2.87792 D9 -1.17862 0.00060 0.00000 0.02019 0.01994 -1.15868 D10 3.10394 0.00059 0.00000 0.00522 0.00514 3.10908 D11 -0.61286 0.00080 0.00000 -0.01623 -0.01615 -0.62902 D12 1.61061 0.00094 0.00000 0.00719 0.00695 1.61756 D13 -1.87652 -0.00146 0.00000 -0.01229 -0.01192 -1.88845 D14 1.81160 0.00021 0.00000 0.01166 0.01181 1.82341 D15 0.10626 -0.00039 0.00000 -0.02135 -0.02162 0.08464 D16 1.99357 -0.00012 0.00000 0.01332 0.01348 2.00705 D17 -2.22351 0.00009 0.00000 0.02392 0.02396 -2.19955 D18 -0.23850 0.00085 0.00000 0.04910 0.04945 -0.18905 D19 1.98019 0.00061 0.00000 0.03325 0.03331 2.01350 D20 -2.23444 0.00089 0.00000 0.04076 0.04058 -2.19386 D21 -0.24086 0.00090 0.00000 0.05245 0.05226 -0.18861 D22 1.85990 0.00028 0.00000 0.02137 0.02127 1.88118 D23 -1.82538 0.00039 0.00000 -0.00256 -0.00268 -1.82807 D24 -0.04108 -0.00025 0.00000 -0.01507 -0.01533 -0.05641 D25 -2.08024 0.00184 0.00000 0.03271 0.03248 -2.04776 D26 2.11892 0.00119 0.00000 0.03635 0.03644 2.15536 D27 0.09262 0.00053 0.00000 0.03313 0.03344 0.12605 D28 -2.06208 0.00088 0.00000 0.00458 0.00440 -2.05768 D29 2.13317 0.00014 0.00000 0.01331 0.01322 2.14639 D30 0.09324 0.00053 0.00000 0.03223 0.03215 0.12538 D31 1.16728 0.00043 0.00000 0.00649 0.00668 1.17396 D32 -0.30180 0.00004 0.00000 -0.00685 -0.00677 -0.30858 D33 -2.85248 0.00022 0.00000 -0.00943 -0.00926 -2.86173 D34 -1.61744 0.00051 0.00000 0.00928 0.00950 -1.60795 D35 -3.08653 0.00012 0.00000 -0.00407 -0.00396 -3.09049 D36 0.64598 0.00030 0.00000 -0.00664 -0.00644 0.63954 D37 -1.15929 -0.00003 0.00000 -0.00815 -0.00803 -1.16732 D38 0.32714 -0.00029 0.00000 -0.00171 -0.00168 0.32546 D39 2.88114 0.00123 0.00000 0.00542 0.00572 2.88686 D40 1.62490 -0.00020 0.00000 -0.00989 -0.00979 1.61512 D41 3.11133 -0.00046 0.00000 -0.00345 -0.00343 3.10789 D42 -0.61786 0.00107 0.00000 0.00368 0.00397 -0.61389 D43 0.10833 -0.00047 0.00000 -0.02429 -0.02409 0.08424 D44 -1.88858 0.00057 0.00000 0.00886 0.00889 -1.87969 D45 1.81688 0.00053 0.00000 0.00385 0.00391 1.82079 D46 -0.04160 -0.00025 0.00000 -0.01434 -0.01429 -0.05589 D47 1.87848 -0.00262 0.00000 -0.01638 -0.01666 1.86182 D48 -1.82205 -0.00075 0.00000 -0.00738 -0.00755 -1.82961 Item Value Threshold Converged? Maximum Force 0.006262 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.085901 0.001800 NO RMS Displacement 0.019823 0.001200 NO Predicted change in Energy=-5.639273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.818899 -1.783399 1.904250 2 1 0 -0.094876 -1.624908 2.449412 3 6 0 0.806560 -2.674272 0.840624 4 1 0 0.003765 -3.386576 0.765406 5 1 0 1.746831 -3.036861 0.469634 6 6 0 1.810892 -0.815868 1.987205 7 1 0 1.789999 -0.113092 2.801348 8 1 0 2.800893 -1.076086 1.656520 9 6 0 1.359367 -0.495724 -0.621698 10 1 0 2.286124 -0.638579 -1.149142 11 6 0 0.384227 -1.480626 -0.732157 12 1 0 0.450108 -2.190338 -1.538467 13 1 0 -0.624777 -1.252376 -0.440587 14 6 0 1.344972 0.403489 0.440296 15 1 0 2.131003 1.134583 0.515414 16 1 0 0.405042 0.745312 0.831976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075781 0.000000 3 C 1.387482 2.121780 0.000000 4 H 2.128751 2.439073 1.075878 0.000000 5 H 2.119044 3.050413 1.073878 1.802238 0.000000 6 C 1.388182 2.121351 2.403539 3.371504 2.690713 7 H 2.130199 2.441762 3.372126 4.248692 3.739943 8 H 2.118954 3.052108 2.682769 3.735823 2.522772 9 C 2.886283 3.580726 2.681427 3.481198 2.792581 10 H 3.575831 4.426240 3.208165 4.052918 2.943302 11 C 2.689099 3.220673 2.019107 2.453587 2.392249 12 H 3.486246 4.064468 2.453838 2.634016 2.535855 13 H 2.804362 2.961701 2.389982 2.530671 3.104418 14 C 2.683728 3.197515 3.150041 4.033500 3.463864 15 H 3.487851 4.038524 4.045651 5.002851 4.189347 16 H 2.777666 2.912724 3.443086 4.151861 4.029456 6 7 8 9 10 6 C 0.000000 7 H 1.075713 0.000000 8 H 1.075718 1.805518 0.000000 9 C 2.666973 3.471181 2.757734 0.000000 10 H 3.177098 4.016049 2.885851 1.075864 0.000000 11 C 3.142007 4.041287 3.421944 1.390371 2.121352 12 H 4.021352 4.994422 4.120156 2.130477 2.435259 13 H 3.466584 4.199912 4.020467 2.131233 3.058127 14 C 2.024065 2.457534 2.405836 1.391626 2.120845 15 H 2.464325 2.626494 2.576419 2.132217 2.436989 16 H 2.397551 2.556050 3.120491 2.136370 3.062425 11 12 13 14 15 11 C 0.000000 12 H 1.076183 0.000000 13 H 1.074802 1.800137 0.000000 14 C 2.418174 3.382931 2.719882 0.000000 15 H 3.383339 4.254285 3.769064 1.076098 0.000000 16 H 2.720614 3.773469 2.582770 1.074116 1.797411 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 -1.418185 0.055064 -0.278257 2 1 0 -1.809567 0.082920 -1.279930 3 6 0 -1.022254 -1.168908 0.241587 4 1 0 -1.373104 -2.072547 -0.225161 5 1 0 -0.887911 -1.251107 1.303854 6 6 0 -0.928182 1.232624 0.269738 7 1 0 -1.220543 2.172953 -0.163233 8 1 0 -0.769741 1.268727 1.333112 9 6 0 1.412387 -0.045823 0.277001 10 1 0 1.797948 -0.047494 1.281402 11 6 0 0.936195 -1.243766 -0.243867 12 1 0 1.219384 -2.167042 0.231039 13 1 0 0.792266 -1.331821 -1.305343 14 6 0 1.021711 1.172755 -0.269866 15 1 0 1.382557 2.083743 0.174968 16 1 0 0.858677 1.249989 -1.328724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5951507 4.0225765 2.4689901 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 231.6776243246 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999154 -0.001172 0.000094 0.041100 Ang= -4.71 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619152620 A.U. after 13 cycles NFock= 13 Conv=0.55D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002323666 0.002994988 -0.000559130 2 1 -0.000101643 -0.000005313 0.000034507 3 6 0.000379979 -0.002485925 -0.000933397 4 1 0.000199096 -0.000380857 0.000010383 5 1 -0.000046499 -0.000352337 -0.001215294 6 6 0.001928911 -0.000385847 0.001592279 7 1 0.000347461 0.000164636 0.000078401 8 1 -0.000498877 0.001927990 0.000197596 9 6 -0.001299426 0.001194486 0.001742861 10 1 -0.000075075 0.000191741 -0.000145440 11 6 -0.000161801 0.000193229 0.000920924 12 1 0.000116677 0.000284755 -0.000104053 13 1 0.000562341 0.000392981 0.000288522 14 6 0.001076717 -0.002279617 -0.001154781 15 1 0.000542149 -0.000560510 0.000006861 16 1 -0.000646343 -0.000894401 -0.000760240 ------------------------------------------------------------------- Cartesian Forces: Max 0.002994988 RMS 0.001042051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002586575 RMS 0.000636362 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07057 0.00139 0.01158 0.01446 0.01543 Eigenvalues --- 0.01662 0.01689 0.02399 0.02616 0.02798 Eigenvalues --- 0.02858 0.03095 0.03316 0.03935 0.04484 Eigenvalues --- 0.04534 0.05128 0.06522 0.07179 0.07486 Eigenvalues --- 0.07891 0.09117 0.09296 0.09981 0.13981 Eigenvalues --- 0.14228 0.14826 0.18236 0.26928 0.29947 Eigenvalues --- 0.32382 0.36113 0.38726 0.39074 0.40188 Eigenvalues --- 0.40206 0.40267 0.40353 0.40449 0.45396 Eigenvalues --- 0.48038 0.54821 Eigenvectors required to have negative eigenvalues: R6 R7 A30 A34 A9 1 -0.24254 -0.23780 -0.19010 0.18988 0.18944 D47 A10 A27 A23 A17 1 -0.18772 -0.18738 -0.18478 0.18185 0.18115 RFO step: Lambda0=6.338356221D-06 Lambda=-7.21119781D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06097758 RMS(Int)= 0.00235532 Iteration 2 RMS(Cart)= 0.00292812 RMS(Int)= 0.00082718 Iteration 3 RMS(Cart)= 0.00000198 RMS(Int)= 0.00082718 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 0.00010 0.00000 0.00048 0.00048 2.03341 R2 2.62196 0.00259 0.00000 0.01159 0.01153 2.63349 R3 2.62328 0.00127 0.00000 0.00772 0.00768 2.63096 R4 2.03312 0.00010 0.00000 -0.00008 -0.00008 2.03303 R5 2.02934 0.00014 0.00000 0.00397 0.00392 2.03325 R6 4.51641 -0.00034 0.00000 0.00266 0.00278 4.51919 R7 4.52070 0.00014 0.00000 0.03874 0.03857 4.55927 R8 2.03280 0.00016 0.00000 0.00174 0.00174 2.03454 R9 2.03281 -0.00049 0.00000 -0.00308 -0.00293 2.02988 R10 4.53071 -0.00047 0.00000 -0.05522 -0.05527 4.47544 R11 4.54637 -0.00075 0.00000 -0.03569 -0.03558 4.51079 R12 2.03309 -0.00002 0.00000 0.00022 0.00022 2.03331 R13 2.62742 -0.00064 0.00000 -0.00329 -0.00326 2.62416 R14 2.62979 -0.00242 0.00000 -0.00956 -0.00949 2.62030 R15 2.03369 -0.00010 0.00000 -0.00121 -0.00121 2.03248 R16 2.03108 -0.00051 0.00000 -0.00319 -0.00313 2.02795 R17 2.03353 0.00002 0.00000 0.00052 0.00052 2.03405 R18 2.02978 0.00027 0.00000 0.00031 0.00013 2.02992 A1 2.06635 -0.00045 0.00000 -0.00905 -0.00857 2.05777 A2 2.06464 -0.00007 0.00000 -0.00507 -0.00485 2.05980 A3 2.09402 0.00061 0.00000 0.01071 0.00971 2.10373 A4 2.07754 -0.00007 0.00000 0.00282 0.00372 2.08126 A5 2.06444 0.00105 0.00000 -0.00107 -0.00054 2.06390 A6 1.60508 -0.00151 0.00000 -0.07798 -0.07877 1.52631 A7 1.98848 -0.00048 0.00000 -0.00239 -0.00340 1.98508 A8 1.48021 0.00032 0.00000 0.05194 0.05257 1.53277 A9 2.14131 0.00026 0.00000 0.03455 0.03281 2.17412 A10 0.99462 -0.00037 0.00000 -0.02105 -0.02303 0.97159 A11 2.07909 0.00021 0.00000 -0.01179 -0.01149 2.06761 A12 2.06087 0.00079 0.00000 0.02307 0.02392 2.08479 A13 1.57682 -0.00138 0.00000 0.03524 0.03391 1.61074 A14 1.99169 -0.00056 0.00000 -0.01717 -0.01774 1.97394 A15 1.49861 0.00057 0.00000 -0.02357 -0.02320 1.47541 A16 2.15201 0.00010 0.00000 -0.00936 -0.01073 2.14128 A17 0.98807 0.00006 0.00000 0.00706 0.00523 0.99330 A18 2.06138 0.00001 0.00000 0.00290 0.00312 2.06450 A19 2.05877 0.00009 0.00000 0.00704 0.00744 2.06621 A20 2.10725 0.00002 0.00000 -0.00869 -0.00955 2.09770 A21 1.59222 0.00048 0.00000 -0.05168 -0.05306 1.53916 A22 1.48320 -0.00033 0.00000 0.04824 0.04859 1.53179 A23 2.13719 0.00030 0.00000 0.01239 0.01042 2.14761 A24 2.07572 -0.00005 0.00000 0.00901 0.00967 2.08539 A25 2.07880 -0.00048 0.00000 -0.01996 -0.01920 2.05959 A26 1.98315 0.00027 0.00000 0.01188 0.01101 1.99416 A27 0.99662 -0.00020 0.00000 -0.00543 -0.00753 0.98908 A28 1.55294 0.00174 0.00000 0.07952 0.07887 1.63181 A29 1.51126 -0.00079 0.00000 -0.04760 -0.04680 1.46445 A30 2.14234 -0.00014 0.00000 -0.02548 -0.02651 2.11583 A31 2.07683 0.00022 0.00000 -0.00431 -0.00364 2.07320 A32 2.08629 -0.00153 0.00000 -0.01393 -0.01352 2.07277 A33 1.97962 0.00090 0.00000 0.01147 0.01071 1.99033 A34 0.99484 -0.00002 0.00000 0.01593 0.01410 1.00894 D1 -0.31370 0.00016 0.00000 -0.05603 -0.05566 -0.36936 D2 -2.85563 -0.00058 0.00000 -0.05408 -0.05411 -2.90975 D3 1.17250 -0.00032 0.00000 -0.03987 -0.03966 1.13284 D4 -3.08960 -0.00010 0.00000 -0.04462 -0.04351 -3.13311 D5 0.65166 -0.00083 0.00000 -0.04267 -0.04197 0.60969 D6 -1.60339 -0.00057 0.00000 -0.02846 -0.02752 -1.63091 D7 0.33283 -0.00052 0.00000 -0.00754 -0.00780 0.32503 D8 2.87792 0.00009 0.00000 -0.02361 -0.02314 2.85478 D9 -1.15868 -0.00039 0.00000 -0.00067 -0.00022 -1.15890 D10 3.10908 -0.00034 0.00000 -0.01977 -0.02073 3.08835 D11 -0.62902 0.00027 0.00000 -0.03584 -0.03607 -0.66508 D12 1.61756 -0.00021 0.00000 -0.01290 -0.01314 1.60442 D13 -1.88845 0.00104 0.00000 0.02303 0.02445 -1.86399 D14 1.82341 0.00024 0.00000 0.02317 0.02361 1.84701 D15 0.08464 0.00002 0.00000 -0.06260 -0.06374 0.02090 D16 2.00705 0.00017 0.00000 0.09362 0.09338 2.10043 D17 -2.19955 0.00023 0.00000 0.10249 0.10095 -2.09859 D18 -0.18905 -0.00008 0.00000 0.14118 0.14259 -0.04645 D19 2.01350 -0.00018 0.00000 0.08212 0.08183 2.09534 D20 -2.19386 -0.00026 0.00000 0.09458 0.09353 -2.10033 D21 -0.18861 -0.00009 0.00000 0.14316 0.14284 -0.04577 D22 1.88118 -0.00123 0.00000 0.00768 0.00599 1.88716 D23 -1.82807 -0.00042 0.00000 -0.00670 -0.00746 -1.83553 D24 -0.05641 -0.00003 0.00000 -0.05676 -0.05711 -0.11352 D25 -2.04776 0.00008 0.00000 0.07212 0.07241 -1.97535 D26 2.15536 -0.00023 0.00000 0.08597 0.08630 2.24167 D27 0.12605 0.00003 0.00000 0.12564 0.12580 0.25185 D28 -2.05768 0.00066 0.00000 0.09091 0.09076 -1.96691 D29 2.14639 0.00053 0.00000 0.09890 0.09997 2.24636 D30 0.12538 0.00001 0.00000 0.12385 0.12296 0.24835 D31 1.17396 -0.00027 0.00000 -0.01074 -0.01124 1.16272 D32 -0.30858 -0.00017 0.00000 -0.03705 -0.03674 -0.34532 D33 -2.86173 0.00021 0.00000 -0.04266 -0.04298 -2.90471 D34 -1.60795 -0.00067 0.00000 -0.01612 -0.01595 -1.62390 D35 -3.09049 -0.00056 0.00000 -0.04243 -0.04145 -3.13194 D36 0.63954 -0.00018 0.00000 -0.04804 -0.04769 0.59185 D37 -1.16732 -0.00010 0.00000 -0.01806 -0.01844 -1.18576 D38 0.32546 -0.00005 0.00000 -0.02798 -0.02831 0.29715 D39 2.88686 -0.00051 0.00000 -0.03699 -0.03669 2.85017 D40 1.61512 0.00028 0.00000 -0.01351 -0.01460 1.60052 D41 3.10789 0.00033 0.00000 -0.02343 -0.02446 3.08343 D42 -0.61389 -0.00013 0.00000 -0.03243 -0.03285 -0.64674 D43 0.08424 0.00004 0.00000 -0.06407 -0.06389 0.02035 D44 -1.87969 -0.00047 0.00000 0.01942 0.02110 -1.85859 D45 1.82079 -0.00003 0.00000 0.01429 0.01494 1.83573 D46 -0.05589 0.00000 0.00000 -0.05525 -0.05471 -0.11060 D47 1.86182 0.00105 0.00000 0.02663 0.02534 1.88717 D48 -1.82961 0.00045 0.00000 0.01370 0.01330 -1.81630 Item Value Threshold Converged? Maximum Force 0.002587 0.000450 NO RMS Force 0.000636 0.000300 NO Maximum Displacement 0.220920 0.001800 NO RMS Displacement 0.061120 0.001200 NO Predicted change in Energy=-4.315553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.811711 -1.792003 1.883876 2 1 0 -0.128280 -1.650669 2.388154 3 6 0 0.850408 -2.685078 0.814770 4 1 0 0.089107 -3.440870 0.733403 5 1 0 1.811947 -2.997494 0.446653 6 6 0 1.777521 -0.797168 2.009836 7 1 0 1.687613 -0.094385 2.820482 8 1 0 2.797309 -1.015537 1.752573 9 6 0 1.352893 -0.515033 -0.632223 10 1 0 2.257487 -0.685571 -1.189326 11 6 0 0.345127 -1.467555 -0.706019 12 1 0 0.333202 -2.163123 -1.526284 13 1 0 -0.627736 -1.201290 -0.339577 14 6 0 1.388909 0.381479 0.424959 15 1 0 2.209844 1.074696 0.488940 16 1 0 0.461966 0.764282 0.809817 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076036 0.000000 3 C 1.393581 2.122114 0.000000 4 H 2.136471 2.447504 1.075835 0.000000 5 H 2.125862 3.057424 1.075951 1.801940 0.000000 6 C 1.392247 2.122184 2.419075 3.386618 2.699288 7 H 2.127520 2.430307 3.381639 4.255594 3.752141 8 H 2.136057 3.060462 2.730800 3.775620 2.569925 9 C 2.873027 3.550524 2.656196 3.467363 2.745417 10 H 3.571978 4.407001 3.161376 3.998803 2.867040 11 C 2.651514 3.135530 2.012578 2.455901 2.412660 12 H 3.463508 3.974719 2.453665 2.607374 2.602948 13 H 2.713797 2.809255 2.391454 2.584737 3.129945 14 C 2.680601 3.207120 3.137788 4.049071 3.405421 15 H 3.481175 4.062197 4.011251 4.994759 4.091801 16 H 2.794730 2.944746 3.471167 4.222341 4.013140 6 7 8 9 10 6 C 0.000000 7 H 1.076631 0.000000 8 H 1.074168 1.794541 0.000000 9 C 2.690796 3.494303 2.832683 0.000000 10 H 3.236890 4.093020 3.009161 1.075981 0.000000 11 C 3.142776 4.015479 3.501742 1.388646 2.121841 12 H 4.056603 5.000847 4.259070 2.134318 2.449403 13 H 3.386490 4.070878 4.017777 2.116479 3.051647 14 C 2.012974 2.460529 2.387008 1.386602 2.121070 15 H 2.450286 2.659993 2.512162 2.125702 2.432568 16 H 2.368302 2.506450 3.083889 2.123648 3.053284 11 12 13 14 15 11 C 0.000000 12 H 1.075542 0.000000 13 H 1.073144 1.804660 0.000000 14 C 2.405727 3.375924 2.675169 0.000000 15 H 3.371667 4.250457 3.730739 1.076372 0.000000 16 H 2.700465 3.747486 2.524289 1.074186 1.803994 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 -1.405905 -0.057698 -0.279181 2 1 0 -1.771427 -0.101379 -1.290289 3 6 0 -0.923836 -1.234188 0.291388 4 1 0 -1.228709 -2.180776 -0.119032 5 1 0 -0.761632 -1.255277 1.354833 6 6 0 -1.020907 1.182002 0.224080 7 1 0 -1.373590 2.069568 -0.272887 8 1 0 -0.908056 1.309513 1.284666 9 6 0 1.411138 0.031946 0.278061 10 1 0 1.807966 0.014047 1.278033 11 6 0 1.002046 -1.167740 -0.289156 12 1 0 1.366807 -2.095619 0.114305 13 1 0 0.818321 -1.188571 -1.346251 14 6 0 0.941015 1.236305 -0.223107 15 1 0 1.229706 2.149865 0.267447 16 1 0 0.799310 1.334862 -1.283335 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901540 4.0543880 2.4819952 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 231.9765140613 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999420 0.000751 -0.000072 -0.034053 Ang= 3.90 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=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) = -231.618806006 A.U. after 12 cycles NFock= 12 Conv=0.70D-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 0.001775237 -0.000112555 -0.001834853 2 1 0.000383477 -0.000617567 0.000808123 3 6 0.000976768 0.002292767 0.003467206 4 1 -0.000766530 0.000671494 -0.000183931 5 1 -0.001390869 0.000372045 -0.000739797 6 6 -0.000685621 -0.003114896 0.001702366 7 1 -0.000500008 0.000588195 -0.000744708 8 1 -0.000342151 -0.001289173 -0.001358127 9 6 0.001974576 -0.000758040 -0.001838755 10 1 -0.000187640 0.000063502 -0.000071346 11 6 0.001235378 -0.000988806 0.000339755 12 1 0.000143104 -0.000131428 -0.000044978 13 1 -0.001530475 -0.001043629 -0.000879322 14 6 -0.000383865 0.002853849 0.001684268 15 1 -0.000762069 0.000449556 0.000131412 16 1 0.000060688 0.000764685 -0.000437314 ------------------------------------------------------------------- Cartesian Forces: Max 0.003467206 RMS 0.001249610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002749810 RMS 0.000701465 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07125 0.00578 0.01036 0.01508 0.01554 Eigenvalues --- 0.01673 0.01930 0.02448 0.02621 0.02808 Eigenvalues --- 0.02843 0.03149 0.03368 0.03962 0.04494 Eigenvalues --- 0.04535 0.05142 0.06544 0.07243 0.07523 Eigenvalues --- 0.07867 0.09160 0.09354 0.10213 0.13954 Eigenvalues --- 0.14212 0.14864 0.18367 0.27066 0.29934 Eigenvalues --- 0.32538 0.36111 0.38761 0.39075 0.40202 Eigenvalues --- 0.40253 0.40281 0.40351 0.40497 0.45714 Eigenvalues --- 0.48061 0.54896 Eigenvectors required to have negative eigenvalues: R7 R6 A9 A27 A10 1 -0.23915 -0.23547 0.19427 -0.19201 -0.19070 A23 A34 A30 D47 D22 1 0.18821 0.18534 -0.18527 -0.18383 -0.18126 RFO step: Lambda0=2.734953479D-07 Lambda=-9.55012991D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03968547 RMS(Int)= 0.00100770 Iteration 2 RMS(Cart)= 0.00124375 RMS(Int)= 0.00039553 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00039553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03341 -0.00004 0.00000 -0.00024 -0.00024 2.03317 R2 2.63349 -0.00275 0.00000 -0.00797 -0.00796 2.62553 R3 2.63096 -0.00228 0.00000 -0.00478 -0.00480 2.62617 R4 2.03303 0.00008 0.00000 0.00026 0.00026 2.03329 R5 2.03325 -0.00006 0.00000 -0.00287 -0.00283 2.03042 R6 4.51919 0.00026 0.00000 0.00261 0.00270 4.52189 R7 4.55927 -0.00116 0.00000 -0.03635 -0.03646 4.52280 R8 2.03454 -0.00014 0.00000 -0.00104 -0.00104 2.03350 R9 2.02988 0.00004 0.00000 -0.00017 -0.00014 2.02974 R10 4.47544 0.00133 0.00000 0.04520 0.04516 4.52060 R11 4.51079 0.00051 0.00000 0.00947 0.00953 4.52032 R12 2.03331 -0.00013 0.00000 -0.00033 -0.00033 2.03298 R13 2.62416 0.00132 0.00000 0.00084 0.00085 2.62501 R14 2.62030 0.00237 0.00000 0.00551 0.00550 2.62580 R15 2.03248 0.00012 0.00000 0.00069 0.00069 2.03317 R16 2.02795 0.00109 0.00000 0.00227 0.00227 2.03022 R17 2.03405 -0.00028 0.00000 -0.00073 -0.00073 2.03332 R18 2.02992 -0.00048 0.00000 0.00045 0.00040 2.03032 A1 2.05777 0.00030 0.00000 0.00527 0.00536 2.06313 A2 2.05980 -0.00003 0.00000 0.00256 0.00257 2.06237 A3 2.10373 -0.00016 0.00000 -0.00083 -0.00124 2.10249 A4 2.08126 -0.00008 0.00000 -0.00244 -0.00214 2.07912 A5 2.06390 -0.00065 0.00000 0.00763 0.00803 2.07193 A6 1.52631 0.00159 0.00000 0.04821 0.04786 1.57416 A7 1.98508 0.00057 0.00000 0.00368 0.00302 1.98810 A8 1.53277 -0.00061 0.00000 -0.03571 -0.03556 1.49721 A9 2.17412 -0.00075 0.00000 -0.03143 -0.03219 2.14193 A10 0.97159 0.00082 0.00000 0.02517 0.02428 0.99587 A11 2.06761 -0.00017 0.00000 0.00832 0.00839 2.07599 A12 2.08479 -0.00026 0.00000 -0.00844 -0.00818 2.07660 A13 1.61074 0.00098 0.00000 -0.02639 -0.02696 1.58378 A14 1.97394 0.00056 0.00000 0.01241 0.01212 1.98606 A15 1.47541 -0.00060 0.00000 0.01220 0.01244 1.48785 A16 2.14128 -0.00069 0.00000 -0.00046 -0.00106 2.14022 A17 0.99330 0.00047 0.00000 0.00347 0.00270 0.99600 A18 2.06450 0.00020 0.00000 -0.00101 -0.00091 2.06359 A19 2.06621 0.00016 0.00000 -0.00376 -0.00362 2.06259 A20 2.09770 -0.00047 0.00000 0.00482 0.00447 2.10217 A21 1.53916 -0.00006 0.00000 0.03693 0.03646 1.57562 A22 1.53179 0.00021 0.00000 -0.03219 -0.03207 1.49973 A23 2.14761 -0.00036 0.00000 -0.00523 -0.00623 2.14138 A24 2.08539 0.00001 0.00000 -0.00688 -0.00664 2.07875 A25 2.05959 0.00034 0.00000 0.01133 0.01176 2.07136 A26 1.99416 -0.00023 0.00000 -0.00659 -0.00702 1.98714 A27 0.98908 0.00026 0.00000 0.00814 0.00718 0.99626 A28 1.63181 -0.00172 0.00000 -0.04595 -0.04639 1.58542 A29 1.46445 0.00079 0.00000 0.02542 0.02579 1.49024 A30 2.11583 0.00020 0.00000 0.02464 0.02426 2.14009 A31 2.07320 -0.00010 0.00000 0.00232 0.00257 2.07577 A32 2.07277 0.00137 0.00000 0.00252 0.00276 2.07553 A33 1.99033 -0.00089 0.00000 -0.00482 -0.00511 1.98522 A34 1.00894 0.00009 0.00000 -0.01227 -0.01304 0.99591 D1 -0.36936 0.00038 0.00000 0.04881 0.04898 -0.32038 D2 -2.90975 0.00049 0.00000 0.03183 0.03188 -2.87787 D3 1.13284 0.00058 0.00000 0.03519 0.03520 1.16804 D4 -3.13311 0.00007 0.00000 0.02775 0.02822 -3.10490 D5 0.60969 0.00017 0.00000 0.01077 0.01111 0.62080 D6 -1.63091 0.00027 0.00000 0.01413 0.01443 -1.61648 D7 0.32503 -0.00035 0.00000 -0.01143 -0.01156 0.31346 D8 2.85478 0.00006 0.00000 0.01440 0.01460 2.86938 D9 -1.15890 -0.00020 0.00000 -0.01097 -0.01082 -1.16972 D10 3.08835 0.00004 0.00000 0.01023 0.00978 3.09813 D11 -0.66508 0.00044 0.00000 0.03605 0.03595 -0.62914 D12 1.60442 0.00019 0.00000 0.01068 0.01053 1.61495 D13 -1.86399 -0.00087 0.00000 -0.00784 -0.00716 -1.87115 D14 1.84701 -0.00059 0.00000 -0.02178 -0.02157 1.82545 D15 0.02090 0.00026 0.00000 0.04405 0.04332 0.06422 D16 2.10043 -0.00042 0.00000 -0.06252 -0.06262 2.03782 D17 -2.09859 -0.00057 0.00000 -0.06569 -0.06642 -2.16502 D18 -0.04645 -0.00056 0.00000 -0.09808 -0.09696 -0.14341 D19 2.09534 -0.00032 0.00000 -0.05732 -0.05732 2.03802 D20 -2.10033 -0.00031 0.00000 -0.06466 -0.06507 -2.16539 D21 -0.04577 -0.00056 0.00000 -0.09732 -0.09760 -0.14337 D22 1.88716 0.00082 0.00000 -0.01057 -0.01130 1.87586 D23 -1.83553 0.00098 0.00000 0.01308 0.01281 -1.82272 D24 -0.11352 0.00023 0.00000 0.03757 0.03723 -0.07629 D25 -1.97535 -0.00048 0.00000 -0.04827 -0.04814 -2.02349 D26 2.24167 -0.00022 0.00000 -0.05885 -0.05869 2.18298 D27 0.25185 -0.00037 0.00000 -0.08174 -0.08133 0.17052 D28 -1.96691 -0.00072 0.00000 -0.05658 -0.05647 -2.02338 D29 2.24636 -0.00077 0.00000 -0.06327 -0.06284 2.18353 D30 0.24835 -0.00024 0.00000 -0.07719 -0.07784 0.17051 D31 1.16272 0.00037 0.00000 0.00853 0.00836 1.17108 D32 -0.34532 0.00017 0.00000 0.02412 0.02427 -0.32105 D33 -2.90471 0.00003 0.00000 0.03010 0.02998 -2.87473 D34 -1.62390 0.00068 0.00000 0.00918 0.00931 -1.61459 D35 -3.13194 0.00048 0.00000 0.02477 0.02523 -3.10672 D36 0.59185 0.00034 0.00000 0.03074 0.03093 0.62278 D37 -1.18576 0.00002 0.00000 0.01312 0.01301 -1.17275 D38 0.29715 -0.00002 0.00000 0.01706 0.01693 0.31408 D39 2.85017 0.00036 0.00000 0.01553 0.01565 2.86582 D40 1.60052 -0.00029 0.00000 0.01302 0.01260 1.61312 D41 3.08343 -0.00033 0.00000 0.01696 0.01651 3.09994 D42 -0.64674 0.00005 0.00000 0.01543 0.01524 -0.63150 D43 0.02035 0.00025 0.00000 0.04344 0.04384 0.06418 D44 -1.85859 0.00033 0.00000 -0.01455 -0.01373 -1.87232 D45 1.83573 0.00013 0.00000 -0.00838 -0.00802 1.82771 D46 -0.11060 0.00011 0.00000 0.03383 0.03433 -0.07626 D47 1.88717 -0.00099 0.00000 -0.00943 -0.00997 1.87720 D48 -1.81630 -0.00041 0.00000 -0.00871 -0.00885 -1.82515 Item Value Threshold Converged? Maximum Force 0.002750 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.142702 0.001800 NO RMS Displacement 0.039557 0.001200 NO Predicted change in Energy=-5.234420D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.816827 -1.785657 1.896567 2 1 0 -0.104366 -1.636296 2.431987 3 6 0 0.821389 -2.681568 0.834649 4 1 0 0.030072 -3.406558 0.757731 5 1 0 1.765269 -3.025034 0.453114 6 6 0 1.800902 -0.809784 1.999319 7 1 0 1.751051 -0.103146 2.809336 8 1 0 2.802432 -1.046223 1.691566 9 6 0 1.358857 -0.503072 -0.625955 10 1 0 2.277023 -0.653568 -1.166032 11 6 0 0.371808 -1.475547 -0.723982 12 1 0 0.408717 -2.178496 -1.537666 13 1 0 -0.624768 -1.232729 -0.404454 14 6 0 1.361709 0.392690 0.436281 15 1 0 2.159399 1.111098 0.509246 16 1 0 0.422707 0.748568 0.818327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075909 0.000000 3 C 1.389369 2.121581 0.000000 4 H 2.131490 2.440294 1.075970 0.000000 5 H 2.125830 3.056152 1.074451 1.802571 0.000000 6 C 1.389709 2.121408 2.412360 3.379441 2.701731 7 H 2.129969 2.436291 3.378153 4.252456 3.753587 8 H 2.128712 3.057104 2.707986 3.758884 2.554440 9 C 2.881308 3.574385 2.677328 3.480014 2.773058 10 H 3.576773 4.425212 3.199121 4.040868 2.916740 11 C 2.676095 3.195734 2.021371 2.457857 2.393365 12 H 3.480636 4.039230 2.459930 2.630657 2.553441 13 H 2.771033 2.911886 2.392882 2.550495 3.108063 14 C 2.678531 3.201407 3.146698 4.038673 3.441509 15 H 3.481142 4.045954 4.034907 5.000500 4.155247 16 H 2.782127 2.927333 3.453267 4.174076 4.021930 6 7 8 9 10 6 C 0.000000 7 H 1.076081 0.000000 8 H 1.074094 1.801168 0.000000 9 C 2.679839 3.480658 2.783850 0.000000 10 H 3.204768 4.047611 2.931910 1.075807 0.000000 11 C 3.146731 4.033625 3.453567 1.389095 2.121533 12 H 4.040026 5.000536 4.176104 2.130969 2.440099 13 H 3.441058 4.153182 4.021664 2.125142 3.055457 14 C 2.020377 2.455368 2.392048 1.389512 2.121287 15 H 2.457361 2.632784 2.542716 2.129576 2.436070 16 H 2.392201 2.540479 3.105948 2.128129 3.056494 11 12 13 14 15 11 C 0.000000 12 H 1.075909 0.000000 13 H 1.074347 1.801869 0.000000 14 C 2.411727 3.378706 2.700909 0.000000 15 H 3.377435 4.251607 3.752327 1.075985 0.000000 16 H 2.707027 3.757472 2.553024 1.074399 1.800850 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 -1.413371 -0.001666 -0.277870 2 1 0 -1.802944 -0.003970 -1.280770 3 6 0 -0.976891 -1.206092 0.259894 4 1 0 -1.300307 -2.128348 -0.190170 5 1 0 -0.819703 -1.270894 1.320808 6 6 0 -0.978373 1.206260 0.254091 7 1 0 -1.299727 2.124076 -0.206662 8 1 0 -0.827374 1.283527 1.314707 9 6 0 1.413920 -0.001188 0.277436 10 1 0 1.806831 -0.003243 1.278923 11 6 0 0.976635 -1.205417 -0.259406 12 1 0 1.302885 -2.127422 0.188976 13 1 0 0.819000 -1.270042 -1.320159 14 6 0 0.977184 1.206303 -0.253573 15 1 0 1.300603 2.124152 0.205444 16 1 0 0.826112 1.282966 -1.314532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5917177 4.0302684 2.4706851 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 231.7292161309 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999872 -0.000288 -0.000151 0.015971 Ang= -1.83 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) = -231.619314124 A.U. after 12 cycles NFock= 12 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 0.000038805 0.000160560 -0.000404024 2 1 0.000056789 -0.000086493 0.000035844 3 6 0.000446317 0.000237969 0.000173261 4 1 0.000009841 0.000071738 0.000032687 5 1 -0.000274210 -0.000205944 -0.000064103 6 6 -0.000347804 0.000312498 -0.000052800 7 1 0.000093988 -0.000118523 0.000056341 8 1 0.000022980 -0.000193357 -0.000112695 9 6 0.000199813 -0.000301626 0.000370177 10 1 0.000009242 -0.000033779 -0.000049504 11 6 -0.000366870 0.000484779 -0.000044594 12 1 0.000129458 -0.000129239 0.000087223 13 1 -0.000058508 -0.000282207 -0.000123608 14 6 -0.000014637 0.000254847 0.000083850 15 1 0.000036599 0.000045508 0.000038306 16 1 0.000018199 -0.000216730 -0.000026360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000484779 RMS 0.000194837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000237842 RMS 0.000080143 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07359 0.00579 0.01192 0.01508 0.01553 Eigenvalues --- 0.01684 0.02052 0.02490 0.02594 0.02798 Eigenvalues --- 0.02833 0.03160 0.03369 0.03988 0.04522 Eigenvalues --- 0.04544 0.05180 0.06537 0.07256 0.07546 Eigenvalues --- 0.07914 0.09170 0.09542 0.10398 0.14016 Eigenvalues --- 0.14262 0.14888 0.18570 0.27018 0.30032 Eigenvalues --- 0.32610 0.36121 0.38767 0.39075 0.40201 Eigenvalues --- 0.40252 0.40282 0.40370 0.40483 0.45825 Eigenvalues --- 0.48055 0.54901 Eigenvectors required to have negative eigenvalues: R7 R6 A27 A23 A10 1 -0.22461 -0.21541 -0.19442 0.19301 -0.19074 A9 A30 A34 A16 A17 1 0.19071 -0.18224 0.18169 -0.18088 0.17997 RFO step: Lambda0=9.043738772D-09 Lambda=-1.98353606D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00484996 RMS(Int)= 0.00001891 Iteration 2 RMS(Cart)= 0.00002282 RMS(Int)= 0.00000797 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03317 -0.00004 0.00000 -0.00012 -0.00012 2.03305 R2 2.62553 -0.00024 0.00000 -0.00035 -0.00034 2.62518 R3 2.62617 -0.00020 0.00000 -0.00097 -0.00097 2.62520 R4 2.03329 -0.00006 0.00000 -0.00002 -0.00002 2.03327 R5 2.03042 -0.00021 0.00000 -0.00038 -0.00038 2.03004 R6 4.52189 0.00001 0.00000 -0.00014 -0.00014 4.52175 R7 4.52280 -0.00005 0.00000 -0.00024 -0.00024 4.52257 R8 2.03350 -0.00004 0.00000 -0.00028 -0.00028 2.03322 R9 2.02974 0.00007 0.00000 0.00013 0.00012 2.02987 R10 4.52060 -0.00012 0.00000 -0.00017 -0.00017 4.52044 R11 4.52032 -0.00009 0.00000 0.00116 0.00117 4.52148 R12 2.03298 0.00004 0.00000 0.00011 0.00011 2.03309 R13 2.62501 0.00005 0.00000 0.00042 0.00042 2.62543 R14 2.62580 0.00005 0.00000 -0.00039 -0.00039 2.62541 R15 2.03317 0.00002 0.00000 0.00022 0.00022 2.03339 R16 2.03022 -0.00012 0.00000 -0.00003 -0.00003 2.03019 R17 2.03332 0.00006 0.00000 0.00002 0.00002 2.03333 R18 2.03032 -0.00005 0.00000 -0.00029 -0.00029 2.03003 A1 2.06313 -0.00004 0.00000 -0.00018 -0.00018 2.06296 A2 2.06237 0.00000 0.00000 0.00057 0.00056 2.06293 A3 2.10249 0.00008 0.00000 0.00051 0.00051 2.10300 A4 2.07912 -0.00004 0.00000 -0.00201 -0.00201 2.07711 A5 2.07193 0.00006 0.00000 0.00298 0.00298 2.07492 A6 1.57416 -0.00002 0.00000 0.00566 0.00566 1.57982 A7 1.98810 -0.00003 0.00000 -0.00172 -0.00173 1.98637 A8 1.49721 -0.00006 0.00000 -0.00465 -0.00464 1.49257 A9 2.14193 0.00008 0.00000 -0.00102 -0.00105 2.14087 A10 0.99587 -0.00007 0.00000 0.00018 0.00016 0.99603 A11 2.07599 0.00006 0.00000 0.00157 0.00158 2.07757 A12 2.07660 -0.00016 0.00000 -0.00362 -0.00361 2.07299 A13 1.58378 0.00006 0.00000 -0.00406 -0.00407 1.57971 A14 1.98606 0.00002 0.00000 0.00045 0.00044 1.98650 A15 1.48785 0.00004 0.00000 0.00616 0.00616 1.49401 A16 2.14022 0.00007 0.00000 0.00212 0.00211 2.14232 A17 0.99600 -0.00009 0.00000 -0.00117 -0.00119 0.99481 A18 2.06359 -0.00006 0.00000 -0.00081 -0.00081 2.06278 A19 2.06259 0.00002 0.00000 0.00014 0.00014 2.06273 A20 2.10217 0.00006 0.00000 0.00116 0.00115 2.10332 A21 1.57562 -0.00014 0.00000 0.00295 0.00294 1.57856 A22 1.49973 -0.00011 0.00000 -0.00767 -0.00767 1.49206 A23 2.14138 0.00007 0.00000 -0.00116 -0.00119 2.14019 A24 2.07875 -0.00002 0.00000 -0.00166 -0.00167 2.07709 A25 2.07136 0.00012 0.00000 0.00495 0.00495 2.07631 A26 1.98714 -0.00001 0.00000 -0.00081 -0.00082 1.98632 A27 0.99626 -0.00009 0.00000 0.00016 0.00014 0.99640 A28 1.58542 -0.00012 0.00000 -0.00622 -0.00622 1.57919 A29 1.49024 -0.00001 0.00000 0.00214 0.00214 1.49238 A30 2.14009 0.00011 0.00000 0.00140 0.00138 2.14147 A31 2.07577 0.00007 0.00000 0.00176 0.00176 2.07753 A32 2.07553 -0.00006 0.00000 -0.00166 -0.00166 2.07387 A33 1.98522 0.00002 0.00000 0.00204 0.00204 1.98726 A34 0.99591 -0.00008 0.00000 -0.00060 -0.00062 0.99529 D1 -0.32038 0.00006 0.00000 0.00528 0.00529 -0.31510 D2 -2.87787 0.00009 0.00000 0.00722 0.00723 -2.87064 D3 1.16804 -0.00002 0.00000 0.00321 0.00321 1.17125 D4 -3.10490 -0.00005 0.00000 0.00237 0.00238 -3.10252 D5 0.62080 -0.00001 0.00000 0.00431 0.00432 0.62512 D6 -1.61648 -0.00012 0.00000 0.00030 0.00030 -1.61617 D7 0.31346 0.00005 0.00000 0.00284 0.00284 0.31630 D8 2.86938 -0.00007 0.00000 0.00007 0.00007 2.86945 D9 -1.16972 -0.00003 0.00000 -0.00189 -0.00189 -1.17160 D10 3.09813 0.00015 0.00000 0.00560 0.00560 3.10373 D11 -0.62914 0.00002 0.00000 0.00283 0.00283 -0.62631 D12 1.61495 0.00007 0.00000 0.00087 0.00087 1.61582 D13 -1.87115 -0.00003 0.00000 -0.00247 -0.00248 -1.87363 D14 1.82545 0.00000 0.00000 -0.00043 -0.00043 1.82501 D15 0.06422 0.00006 0.00000 0.00756 0.00756 0.07177 D16 2.03782 -0.00004 0.00000 -0.00920 -0.00919 2.02862 D17 -2.16502 -0.00008 0.00000 -0.01151 -0.01152 -2.17654 D18 -0.14341 -0.00014 0.00000 -0.01698 -0.01698 -0.16039 D19 2.03802 -0.00006 0.00000 -0.00887 -0.00888 2.02914 D20 -2.16539 -0.00006 0.00000 -0.01051 -0.01052 -2.17592 D21 -0.14337 -0.00014 0.00000 -0.01697 -0.01696 -0.16033 D22 1.87586 0.00003 0.00000 -0.00145 -0.00146 1.87441 D23 -1.82272 -0.00007 0.00000 -0.00364 -0.00363 -1.82636 D24 -0.07629 0.00004 0.00000 0.00597 0.00598 -0.07031 D25 -2.02349 0.00004 0.00000 -0.00660 -0.00659 -2.03008 D26 2.18298 -0.00001 0.00000 -0.00834 -0.00832 2.17466 D27 0.17052 -0.00008 0.00000 -0.01345 -0.01346 0.15706 D28 -2.02338 0.00004 0.00000 -0.00710 -0.00709 -2.03047 D29 2.18353 -0.00004 0.00000 -0.00932 -0.00932 2.17421 D30 0.17051 -0.00008 0.00000 -0.01351 -0.01352 0.15699 D31 1.17108 -0.00006 0.00000 -0.00029 -0.00029 1.17079 D32 -0.32105 0.00014 0.00000 0.00678 0.00678 -0.31427 D33 -2.87473 -0.00002 0.00000 0.00252 0.00252 -2.87221 D34 -1.61459 -0.00013 0.00000 -0.00181 -0.00181 -1.61640 D35 -3.10672 0.00008 0.00000 0.00526 0.00526 -3.10146 D36 0.62278 -0.00009 0.00000 0.00100 0.00100 0.62379 D37 -1.17275 0.00005 0.00000 0.00197 0.00198 -1.17077 D38 0.31408 -0.00004 0.00000 0.00092 0.00091 0.31499 D39 2.86582 0.00003 0.00000 0.00548 0.00548 2.87130 D40 1.61312 0.00010 0.00000 0.00330 0.00331 1.61643 D41 3.09994 0.00002 0.00000 0.00225 0.00224 3.10219 D42 -0.63150 0.00008 0.00000 0.00682 0.00681 -0.62469 D43 0.06418 0.00006 0.00000 0.00754 0.00753 0.07172 D44 -1.87232 0.00009 0.00000 -0.00021 -0.00021 -1.87253 D45 1.82771 -0.00006 0.00000 -0.00385 -0.00385 1.82385 D46 -0.07626 0.00003 0.00000 0.00602 0.00602 -0.07024 D47 1.87720 -0.00010 0.00000 -0.00340 -0.00340 1.87380 D48 -1.82515 -0.00003 0.00000 0.00094 0.00093 -1.82422 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.018026 0.001800 NO RMS Displacement 0.004850 0.001200 NO Predicted change in Energy=-9.940462D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817934 -1.783268 1.896469 2 1 0 -0.101340 -1.634208 2.435134 3 6 0 0.818969 -2.679735 0.835250 4 1 0 0.024216 -3.401213 0.760894 5 1 0 1.759743 -3.029849 0.452657 6 6 0 1.803171 -0.809098 1.997279 7 1 0 1.759919 -0.104706 2.809434 8 1 0 2.802220 -1.049815 1.684590 9 6 0 1.359469 -0.501956 -0.623907 10 1 0 2.279103 -0.651938 -1.161738 11 6 0 0.373348 -1.475291 -0.725840 12 1 0 0.418256 -2.180629 -1.537203 13 1 0 -0.626457 -1.237760 -0.412537 14 6 0 1.358726 0.394468 0.437505 15 1 0 2.154210 1.115070 0.512999 16 1 0 0.417542 0.744607 0.819048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075845 0.000000 3 C 1.389187 2.121255 0.000000 4 H 2.130086 2.437448 1.075961 0.000000 5 H 2.127337 3.056412 1.074250 1.801382 0.000000 6 C 1.389195 2.121247 2.412105 3.378224 2.705454 7 H 2.130355 2.437983 3.378397 4.251605 3.756442 8 H 2.126086 3.055404 2.703943 3.754943 2.554399 9 C 2.878770 3.574030 2.676566 3.479407 2.776590 10 H 3.573171 4.423670 3.198737 4.042221 2.920696 11 C 2.677500 3.200365 2.021451 2.457936 2.393239 12 H 3.479618 4.043268 2.457277 2.631795 2.545644 13 H 2.777652 2.922696 2.392806 2.545751 3.107103 14 C 2.676483 3.199663 3.146468 4.036421 3.447751 15 H 3.478503 4.042355 4.035748 4.999514 4.164084 16 H 2.776922 2.922282 3.447829 4.164842 4.022718 6 7 8 9 10 6 C 0.000000 7 H 1.075934 0.000000 8 H 1.074159 1.801360 0.000000 9 C 2.676159 3.479368 2.776840 0.000000 10 H 3.198531 4.042181 2.921222 1.075864 0.000000 11 C 3.146997 4.037233 3.448278 1.389319 2.121279 12 H 4.036292 5.000277 4.164370 2.130243 2.437340 13 H 3.448777 4.166498 4.023567 2.128377 3.057249 14 C 2.019653 2.456864 2.392665 1.389306 2.121234 15 H 2.455349 2.630006 2.545440 2.130479 2.437757 16 H 2.392111 2.546556 3.107378 2.126796 3.056020 11 12 13 14 15 11 C 0.000000 12 H 1.076024 0.000000 13 H 1.074332 1.801471 0.000000 14 C 2.412538 3.378621 2.706971 0.000000 15 H 3.378781 4.251881 3.758262 1.075993 0.000000 16 H 2.704917 3.756184 2.556661 1.074244 1.801922 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 -1.412404 -0.004170 -0.277812 2 1 0 -1.804577 -0.005530 -1.279631 3 6 0 -0.973540 -1.208849 0.256965 4 1 0 -1.294556 -2.129497 -0.198060 5 1 0 -0.819076 -1.280096 1.317661 6 6 0 -0.980266 1.203247 0.256292 7 1 0 -1.307051 2.122089 -0.198213 8 1 0 -0.827849 1.274287 1.317207 9 6 0 1.412207 0.004318 0.277897 10 1 0 1.803190 0.005509 1.280202 11 6 0 0.981452 -1.203349 -0.257078 12 1 0 1.307086 -2.121871 0.199111 13 1 0 0.826844 -1.276880 -1.317681 14 6 0 0.973158 1.209175 -0.256635 15 1 0 1.292754 2.129987 0.199134 16 1 0 0.819599 1.279771 -1.317501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906061 4.0339065 2.4718077 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 231.7618866655 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000026 0.000106 -0.001431 Ang= 0.16 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) = -231.619321649 A.U. after 11 cycles NFock= 11 Conv=0.21D-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 -0.000300072 -0.000215720 -0.000061801 2 1 -0.000030457 0.000001334 -0.000029806 3 6 -0.000001105 -0.000071456 0.000283973 4 1 -0.000032475 -0.000003057 -0.000012104 5 1 -0.000009613 0.000059301 -0.000042905 6 6 0.000170206 0.000035737 -0.000091652 7 1 -0.000042035 0.000024453 0.000025502 8 1 0.000127739 0.000144823 -0.000063215 9 6 -0.000208295 -0.000161878 -0.000204156 10 1 -0.000026790 -0.000023235 -0.000010954 11 6 0.000230228 0.000067486 -0.000040240 12 1 -0.000000123 0.000048697 -0.000009886 13 1 0.000131644 0.000102038 0.000004837 14 6 0.000019842 -0.000153327 0.000299681 15 1 -0.000073947 0.000055007 -0.000093851 16 1 0.000045251 0.000089797 0.000046577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000300072 RMS 0.000117520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298745 RMS 0.000063302 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07541 0.00554 0.01012 0.01269 0.01547 Eigenvalues --- 0.01669 0.01940 0.02257 0.02526 0.02662 Eigenvalues --- 0.02782 0.03190 0.03287 0.03570 0.04376 Eigenvalues --- 0.04697 0.06164 0.06532 0.07262 0.07593 Eigenvalues --- 0.07921 0.09192 0.09843 0.10472 0.14045 Eigenvalues --- 0.14276 0.14866 0.18936 0.27005 0.30026 Eigenvalues --- 0.32787 0.36155 0.38772 0.39075 0.40202 Eigenvalues --- 0.40272 0.40285 0.40364 0.40494 0.45960 Eigenvalues --- 0.48055 0.54869 Eigenvectors required to have negative eigenvalues: R7 R6 A27 A23 A9 1 -0.25915 -0.25547 -0.17787 0.17780 0.17746 A30 D44 A10 A34 A16 1 -0.17669 -0.17660 -0.17646 0.17564 -0.17214 RFO step: Lambda0=8.521153504D-07 Lambda=-2.71681489D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00074520 RMS(Int)= 0.00000095 Iteration 2 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00000 0.00000 2.03306 R2 2.62518 -0.00013 0.00000 0.00011 0.00011 2.62530 R3 2.62520 0.00030 0.00000 0.00030 0.00030 2.62550 R4 2.03327 0.00003 0.00000 0.00006 0.00006 2.03333 R5 2.03004 0.00005 0.00000 -0.00005 -0.00005 2.02999 R6 4.52175 -0.00001 0.00000 -0.00049 -0.00049 4.52125 R7 4.52257 0.00001 0.00000 -0.00173 -0.00173 4.52083 R8 2.03322 0.00004 0.00000 0.00012 0.00012 2.03334 R9 2.02987 0.00009 0.00000 0.00028 0.00028 2.03015 R10 4.52044 -0.00004 0.00000 0.00053 0.00053 4.52096 R11 4.52148 -0.00002 0.00000 -0.00022 -0.00022 4.52127 R12 2.03309 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R13 2.62543 -0.00029 0.00000 -0.00026 -0.00026 2.62518 R14 2.62541 0.00014 0.00000 -0.00005 -0.00005 2.62536 R15 2.03339 -0.00002 0.00000 -0.00009 -0.00009 2.03330 R16 2.03019 -0.00003 0.00000 -0.00021 -0.00021 2.02998 R17 2.03333 -0.00002 0.00000 -0.00001 -0.00001 2.03332 R18 2.03003 -0.00001 0.00000 -0.00001 -0.00001 2.03002 A1 2.06296 0.00002 0.00000 0.00000 0.00000 2.06296 A2 2.06293 0.00002 0.00000 -0.00009 -0.00009 2.06284 A3 2.10300 -0.00005 0.00000 0.00010 0.00010 2.10310 A4 2.07711 -0.00002 0.00000 0.00010 0.00010 2.07720 A5 2.07492 0.00004 0.00000 -0.00015 -0.00015 2.07476 A6 1.57982 -0.00002 0.00000 -0.00051 -0.00051 1.57931 A7 1.98637 0.00000 0.00000 0.00008 0.00008 1.98646 A8 1.49257 0.00005 0.00000 0.00055 0.00055 1.49312 A9 2.14087 -0.00009 0.00000 0.00002 0.00002 2.14089 A10 0.99603 0.00008 0.00000 -0.00015 -0.00015 0.99588 A11 2.07757 -0.00006 0.00000 -0.00049 -0.00049 2.07708 A12 2.07299 0.00010 0.00000 0.00176 0.00176 2.07475 A13 1.57971 -0.00005 0.00000 -0.00069 -0.00069 1.57902 A14 1.98650 0.00000 0.00000 0.00011 0.00011 1.98661 A15 1.49401 -0.00003 0.00000 -0.00091 -0.00091 1.49309 A16 2.14232 -0.00001 0.00000 -0.00118 -0.00118 2.14114 A17 0.99481 -0.00002 0.00000 0.00093 0.00093 0.99574 A18 2.06278 0.00000 0.00000 0.00027 0.00027 2.06305 A19 2.06273 0.00003 0.00000 0.00020 0.00020 2.06293 A20 2.10332 -0.00002 0.00000 -0.00047 -0.00047 2.10285 A21 1.57856 0.00011 0.00000 0.00124 0.00124 1.57980 A22 1.49206 0.00003 0.00000 0.00059 0.00059 1.49265 A23 2.14019 -0.00006 0.00000 0.00101 0.00101 2.14120 A24 2.07709 0.00000 0.00000 0.00022 0.00022 2.07730 A25 2.07631 -0.00008 0.00000 -0.00215 -0.00215 2.07416 A26 1.98632 0.00004 0.00000 0.00048 0.00048 1.98679 A27 0.99640 0.00008 0.00000 -0.00070 -0.00070 0.99569 A28 1.57919 0.00001 0.00000 -0.00024 -0.00024 1.57896 A29 1.49238 0.00002 0.00000 0.00067 0.00067 1.49305 A30 2.14147 0.00003 0.00000 -0.00047 -0.00047 2.14100 A31 2.07753 -0.00003 0.00000 -0.00030 -0.00030 2.07723 A32 2.07387 0.00002 0.00000 0.00090 0.00090 2.07477 A33 1.98726 -0.00004 0.00000 -0.00065 -0.00065 1.98660 A34 0.99529 -0.00001 0.00000 0.00058 0.00058 0.99586 D1 -0.31510 0.00003 0.00000 -0.00002 -0.00002 -0.31512 D2 -2.87064 -0.00002 0.00000 -0.00010 -0.00010 -2.87074 D3 1.17125 0.00008 0.00000 0.00031 0.00031 1.17156 D4 -3.10252 0.00005 0.00000 -0.00003 -0.00003 -3.10255 D5 0.62512 -0.00001 0.00000 -0.00010 -0.00010 0.62502 D6 -1.61617 0.00010 0.00000 0.00031 0.00031 -1.61587 D7 0.31630 0.00001 0.00000 -0.00087 -0.00087 0.31544 D8 2.86945 0.00007 0.00000 0.00169 0.00169 2.87114 D9 -1.17160 0.00007 0.00000 0.00054 0.00054 -1.17106 D10 3.10373 -0.00001 0.00000 -0.00084 -0.00084 3.10289 D11 -0.62631 0.00006 0.00000 0.00172 0.00172 -0.62459 D12 1.61582 0.00006 0.00000 0.00057 0.00057 1.61639 D13 -1.87363 0.00005 0.00000 0.00018 0.00018 -1.87344 D14 1.82501 0.00000 0.00000 0.00010 0.00010 1.82512 D15 0.07177 -0.00002 0.00000 -0.00069 -0.00069 0.07108 D16 2.02862 0.00003 0.00000 0.00094 0.00094 2.02956 D17 -2.17654 0.00002 0.00000 0.00106 0.00106 -2.17548 D18 -0.16039 0.00004 0.00000 0.00154 0.00154 -0.15886 D19 2.02914 -0.00001 0.00000 0.00016 0.00016 2.02930 D20 -2.17592 -0.00002 0.00000 0.00025 0.00025 -2.17566 D21 -0.16033 0.00003 0.00000 0.00145 0.00145 -0.15888 D22 1.87441 -0.00001 0.00000 -0.00092 -0.00092 1.87349 D23 -1.82636 0.00003 0.00000 0.00128 0.00128 -1.82508 D24 -0.07031 -0.00002 0.00000 -0.00051 -0.00051 -0.07082 D25 -2.03008 -0.00003 0.00000 0.00003 0.00003 -2.03005 D26 2.17466 0.00002 0.00000 0.00044 0.00044 2.17509 D27 0.15706 0.00005 0.00000 0.00119 0.00119 0.15825 D28 -2.03047 0.00000 0.00000 0.00051 0.00051 -2.02997 D29 2.17421 0.00003 0.00000 0.00081 0.00081 2.17501 D30 0.15699 0.00006 0.00000 0.00125 0.00125 0.15824 D31 1.17079 0.00008 0.00000 0.00016 0.00016 1.17095 D32 -0.31427 -0.00002 0.00000 -0.00120 -0.00120 -0.31546 D33 -2.87221 0.00005 0.00000 0.00133 0.00132 -2.87089 D34 -1.61640 0.00007 0.00000 0.00010 0.00010 -1.61630 D35 -3.10146 -0.00002 0.00000 -0.00125 -0.00125 -3.10271 D36 0.62379 0.00004 0.00000 0.00127 0.00126 0.62505 D37 -1.17077 0.00005 0.00000 -0.00007 -0.00007 -1.17084 D38 0.31499 0.00007 0.00000 0.00058 0.00058 0.31556 D39 2.87130 -0.00001 0.00000 0.00027 0.00027 2.87157 D40 1.61643 0.00005 0.00000 0.00000 0.00000 1.61643 D41 3.10219 0.00008 0.00000 0.00065 0.00065 3.10284 D42 -0.62469 -0.00001 0.00000 0.00034 0.00034 -0.62434 D43 0.07172 -0.00001 0.00000 -0.00061 -0.00061 0.07111 D44 -1.87253 -0.00005 0.00000 -0.00133 -0.00133 -1.87386 D45 1.82385 0.00002 0.00000 0.00109 0.00109 1.82494 D46 -0.07024 -0.00003 0.00000 -0.00057 -0.00057 -0.07081 D47 1.87380 0.00003 0.00000 -0.00050 -0.00050 1.87330 D48 -1.82422 -0.00005 0.00000 -0.00071 -0.00071 -1.82493 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002649 0.001800 NO RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-9.323872D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817780 -1.783531 1.896419 2 1 0 -0.101511 -1.633867 2.434889 3 6 0 0.818484 -2.680117 0.835221 4 1 0 0.023334 -3.401187 0.760679 5 1 0 1.759179 -3.030662 0.452909 6 6 0 1.803651 -0.809804 1.997490 7 1 0 1.759699 -0.105077 2.809398 8 1 0 2.803006 -1.048871 1.683997 9 6 0 1.359748 -0.502083 -0.623963 10 1 0 2.279343 -0.651456 -1.161998 11 6 0 0.374239 -1.475919 -0.725191 12 1 0 0.418416 -2.180866 -1.536873 13 1 0 -0.625055 -1.236363 -0.412192 14 6 0 1.358333 0.394418 0.437347 15 1 0 2.153034 1.115949 0.512131 16 1 0 0.417346 0.744115 0.819770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389247 2.121312 0.000000 4 H 2.130226 2.437619 1.075994 0.000000 5 H 2.127273 3.056379 1.074222 1.801436 0.000000 6 C 1.389353 2.121330 2.412363 3.378535 2.705536 7 H 2.130247 2.437531 3.378475 4.251654 3.756607 8 H 2.127433 3.056514 2.705497 3.756659 2.555905 9 C 2.878917 3.573903 2.676941 3.479661 2.777213 10 H 3.573747 4.423934 3.199759 4.043178 2.922176 11 C 2.676601 3.199593 2.020479 2.457154 2.392322 12 H 3.479204 4.042824 2.456855 2.631353 2.545394 13 H 2.776842 2.921982 2.392544 2.546075 3.106845 14 C 2.676668 3.199259 3.146825 4.036507 3.448492 15 H 3.479388 4.042457 4.036771 5.000192 4.165695 16 H 2.776422 2.921065 3.447683 4.164405 4.022941 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074310 1.801601 0.000000 9 C 2.676520 3.479302 2.776445 0.000000 10 H 3.199019 4.042344 2.920932 1.075848 0.000000 11 C 3.146414 4.036339 3.447530 1.389183 2.121310 12 H 4.036138 4.999801 4.164335 2.130216 2.437760 13 H 3.447773 4.164794 4.022532 2.126842 3.056117 14 C 2.020521 2.457075 2.392551 1.389279 2.121324 15 H 2.457007 2.631170 2.546012 2.130267 2.437700 16 H 2.392391 2.545911 3.106938 2.127321 3.056477 11 12 13 14 15 11 C 0.000000 12 H 1.075978 0.000000 13 H 1.074218 1.801617 0.000000 14 C 2.412073 3.378324 2.704624 0.000000 15 H 3.378291 4.251623 3.755732 1.075987 0.000000 16 H 2.705053 3.756232 2.554726 1.074240 1.801531 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 -1.412367 0.002739 -0.277796 2 1 0 -1.804189 0.003824 -1.279754 3 6 0 -0.979529 -1.204396 0.256510 4 1 0 -1.304822 -2.123312 -0.199055 5 1 0 -0.825750 -1.276774 1.317202 6 6 0 -0.974592 1.207962 0.257081 7 1 0 -1.296474 2.128333 -0.197975 8 1 0 -0.820130 1.279125 1.317844 9 6 0 1.412406 -0.002644 0.277893 10 1 0 1.804014 -0.003169 1.279936 11 6 0 0.974712 -1.207879 -0.256583 12 1 0 1.296289 -2.128219 0.198710 13 1 0 0.820929 -1.278877 -1.317363 14 6 0 0.979419 1.204190 -0.257055 15 1 0 1.304742 2.123396 0.197888 16 1 0 0.825097 1.275845 -1.317735 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909005 4.0337963 2.4718747 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 231.7632176027 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000054 -0.000042 0.002486 Ang= -0.28 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) = -231.619322343 A.U. after 9 cycles NFock= 9 Conv=0.69D-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 0.000090418 0.000019058 0.000052810 2 1 -0.000004131 0.000004775 -0.000011394 3 6 -0.000026172 0.000028354 -0.000001413 4 1 -0.000002990 0.000005933 0.000012964 5 1 0.000014195 0.000007261 -0.000012064 6 6 -0.000054428 -0.000041181 -0.000017078 7 1 0.000006992 -0.000010171 0.000003630 8 1 -0.000051408 0.000016958 0.000016629 9 6 0.000040065 0.000058787 -0.000001684 10 1 0.000001037 0.000001033 0.000005863 11 6 -0.000026884 -0.000018870 -0.000027331 12 1 -0.000012513 0.000014331 -0.000016891 13 1 -0.000035965 -0.000062770 0.000003813 14 6 0.000062506 -0.000039006 0.000015169 15 1 -0.000004455 0.000007279 -0.000013448 16 1 0.000003734 0.000008229 -0.000009574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090418 RMS 0.000029165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072633 RMS 0.000017065 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.08311 0.00473 0.01154 0.01385 0.01576 Eigenvalues --- 0.01676 0.01894 0.02129 0.02523 0.02667 Eigenvalues --- 0.02739 0.03077 0.03288 0.03547 0.04230 Eigenvalues --- 0.04823 0.06529 0.06938 0.07314 0.07673 Eigenvalues --- 0.08195 0.09214 0.09879 0.10504 0.14058 Eigenvalues --- 0.14294 0.14857 0.19049 0.27040 0.30035 Eigenvalues --- 0.33148 0.36169 0.38781 0.39075 0.40202 Eigenvalues --- 0.40275 0.40286 0.40365 0.40497 0.46147 Eigenvalues --- 0.48060 0.54864 Eigenvectors required to have negative eigenvalues: R7 R6 A16 A17 A30 1 -0.25179 -0.23573 -0.18640 0.18464 -0.18047 A34 R10 R3 A23 A27 1 0.18019 0.17836 -0.17436 0.17300 -0.17076 RFO step: Lambda0=5.852402681D-09 Lambda=-3.98186150D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00066688 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62530 0.00001 0.00000 -0.00001 -0.00001 2.62528 R3 2.62550 -0.00007 0.00000 -0.00022 -0.00022 2.62527 R4 2.03333 0.00000 0.00000 -0.00001 -0.00001 2.03332 R5 2.02999 0.00002 0.00000 0.00005 0.00005 2.03004 R6 4.52125 0.00000 0.00000 -0.00020 -0.00020 4.52106 R7 4.52083 0.00001 0.00000 0.00004 0.00004 4.52088 R8 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R9 2.03015 -0.00003 0.00000 -0.00020 -0.00020 2.02995 R10 4.52096 0.00000 0.00000 -0.00048 -0.00048 4.52048 R11 4.52127 -0.00002 0.00000 -0.00124 -0.00124 4.52003 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.62518 0.00007 0.00000 0.00020 0.00020 2.62537 R14 2.62536 -0.00001 0.00000 0.00001 0.00001 2.62537 R15 2.03330 0.00000 0.00000 0.00003 0.00003 2.03334 R16 2.02998 0.00002 0.00000 0.00009 0.00009 2.03007 R17 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R18 2.03002 0.00001 0.00000 -0.00001 -0.00001 2.03001 A1 2.06296 -0.00001 0.00000 -0.00013 -0.00013 2.06283 A2 2.06284 0.00001 0.00000 0.00004 0.00004 2.06287 A3 2.10310 0.00000 0.00000 -0.00001 -0.00001 2.10309 A4 2.07720 0.00000 0.00000 -0.00007 -0.00007 2.07713 A5 2.07476 -0.00001 0.00000 -0.00003 -0.00003 2.07473 A6 1.57931 0.00003 0.00000 -0.00002 -0.00002 1.57929 A7 1.98646 0.00001 0.00000 0.00022 0.00022 1.98668 A8 1.49312 -0.00001 0.00000 -0.00011 -0.00011 1.49301 A9 2.14089 -0.00001 0.00000 -0.00010 -0.00010 2.14079 A10 0.99588 0.00001 0.00000 0.00016 0.00016 0.99604 A11 2.07708 0.00000 0.00000 0.00003 0.00003 2.07711 A12 2.07475 -0.00001 0.00000 -0.00007 -0.00007 2.07468 A13 1.57902 0.00003 0.00000 0.00087 0.00087 1.57989 A14 1.98661 0.00000 0.00000 0.00006 0.00006 1.98667 A15 1.49309 0.00001 0.00000 -0.00052 -0.00052 1.49257 A16 2.14114 -0.00002 0.00000 -0.00044 -0.00044 2.14070 A17 0.99574 0.00002 0.00000 0.00029 0.00029 0.99603 A18 2.06305 0.00000 0.00000 -0.00026 -0.00026 2.06279 A19 2.06293 0.00000 0.00000 -0.00016 -0.00016 2.06277 A20 2.10285 0.00001 0.00000 0.00037 0.00037 2.10322 A21 1.57980 -0.00003 0.00000 -0.00072 -0.00072 1.57909 A22 1.49265 0.00002 0.00000 0.00080 0.00080 1.49345 A23 2.14120 -0.00001 0.00000 -0.00030 -0.00030 2.14090 A24 2.07730 -0.00001 0.00000 -0.00027 -0.00027 2.07703 A25 2.07416 0.00004 0.00000 0.00080 0.00080 2.07496 A26 1.98679 -0.00002 0.00000 -0.00045 -0.00045 1.98634 A27 0.99569 0.00001 0.00000 0.00026 0.00026 0.99596 A28 1.57896 0.00002 0.00000 0.00092 0.00092 1.57988 A29 1.49305 0.00001 0.00000 0.00001 0.00001 1.49307 A30 2.14100 -0.00002 0.00000 0.00000 0.00000 2.14100 A31 2.07723 0.00000 0.00000 -0.00023 -0.00023 2.07700 A32 2.07477 -0.00001 0.00000 -0.00007 -0.00007 2.07470 A33 1.98660 0.00000 0.00000 -0.00027 -0.00027 1.98633 A34 0.99586 0.00001 0.00000 -0.00003 -0.00003 0.99583 D1 -0.31512 -0.00002 0.00000 -0.00057 -0.00057 -0.31569 D2 -2.87074 -0.00001 0.00000 -0.00086 -0.00086 -2.87160 D3 1.17156 -0.00002 0.00000 -0.00071 -0.00071 1.17085 D4 -3.10255 -0.00001 0.00000 -0.00025 -0.00025 -3.10279 D5 0.62502 -0.00001 0.00000 -0.00053 -0.00053 0.62449 D6 -1.61587 -0.00001 0.00000 -0.00038 -0.00038 -1.61625 D7 0.31544 0.00001 0.00000 -0.00011 -0.00011 0.31533 D8 2.87114 -0.00001 0.00000 -0.00004 -0.00004 2.87110 D9 -1.17106 -0.00002 0.00000 0.00001 0.00001 -1.17105 D10 3.10289 0.00000 0.00000 -0.00046 -0.00046 3.10243 D11 -0.62459 -0.00002 0.00000 -0.00040 -0.00040 -0.62499 D12 1.61639 -0.00003 0.00000 -0.00035 -0.00035 1.61604 D13 -1.87344 -0.00002 0.00000 0.00006 0.00006 -1.87338 D14 1.82512 -0.00001 0.00000 -0.00012 -0.00012 1.82499 D15 0.07108 0.00001 0.00000 -0.00007 -0.00007 0.07101 D16 2.02956 -0.00001 0.00000 0.00009 0.00009 2.02965 D17 -2.17548 -0.00002 0.00000 0.00002 0.00002 -2.17546 D18 -0.15886 -0.00001 0.00000 0.00018 0.00018 -0.15867 D19 2.02930 0.00000 0.00000 0.00051 0.00051 2.02982 D20 -2.17566 0.00000 0.00000 0.00027 0.00027 -2.17539 D21 -0.15888 -0.00001 0.00000 0.00020 0.00020 -0.15868 D22 1.87349 0.00001 0.00000 0.00019 0.00019 1.87368 D23 -1.82508 0.00000 0.00000 0.00024 0.00024 -1.82483 D24 -0.07082 0.00000 0.00000 -0.00065 -0.00065 -0.07147 D25 -2.03005 0.00001 0.00000 0.00105 0.00105 -2.02899 D26 2.17509 0.00000 0.00000 0.00108 0.00108 2.17617 D27 0.15825 0.00000 0.00000 0.00145 0.00145 0.15970 D28 -2.02997 0.00000 0.00000 0.00085 0.00085 -2.02911 D29 2.17501 0.00001 0.00000 0.00117 0.00117 2.17618 D30 0.15824 0.00000 0.00000 0.00149 0.00149 0.15972 D31 1.17095 0.00000 0.00000 0.00013 0.00013 1.17108 D32 -0.31546 -0.00001 0.00000 -0.00039 -0.00039 -0.31586 D33 -2.87089 -0.00002 0.00000 -0.00039 -0.00039 -2.87127 D34 -1.61630 0.00001 0.00000 0.00032 0.00032 -1.61598 D35 -3.10271 0.00000 0.00000 -0.00021 -0.00021 -3.10292 D36 0.62505 -0.00001 0.00000 -0.00020 -0.00020 0.62485 D37 -1.17084 -0.00002 0.00000 -0.00031 -0.00031 -1.17115 D38 0.31556 0.00001 0.00000 0.00023 0.00023 0.31579 D39 2.87157 -0.00001 0.00000 -0.00093 -0.00093 2.87064 D40 1.61643 -0.00003 0.00000 -0.00052 -0.00052 1.61591 D41 3.10284 0.00000 0.00000 0.00002 0.00002 3.10286 D42 -0.62434 -0.00001 0.00000 -0.00113 -0.00113 -0.62548 D43 0.07111 0.00001 0.00000 -0.00009 -0.00009 0.07102 D44 -1.87386 0.00003 0.00000 0.00049 0.00049 -1.87338 D45 1.82494 0.00002 0.00000 0.00046 0.00046 1.82541 D46 -0.07081 0.00000 0.00000 -0.00068 -0.00068 -0.07149 D47 1.87330 0.00000 0.00000 0.00059 0.00059 1.87389 D48 -1.82493 -0.00001 0.00000 -0.00049 -0.00049 -1.82542 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002133 0.001800 NO RMS Displacement 0.000667 0.001200 YES Predicted change in Energy=-1.961519D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817757 -1.783679 1.896526 2 1 0 -0.101796 -1.634297 2.434631 3 6 0 0.818918 -2.680090 0.835189 4 1 0 0.024136 -3.401555 0.760625 5 1 0 1.759838 -3.029840 0.452627 6 6 0 1.803186 -0.809700 1.997854 7 1 0 1.758678 -0.104833 2.809603 8 1 0 2.802622 -1.048525 1.684798 9 6 0 1.359504 -0.502160 -0.623993 10 1 0 2.278838 -0.651807 -1.162400 11 6 0 0.373733 -1.475883 -0.725186 12 1 0 0.417618 -2.180314 -1.537355 13 1 0 -0.625660 -1.237123 -0.411731 14 6 0 1.359066 0.394193 0.437452 15 1 0 2.154163 1.115359 0.511622 16 1 0 0.418428 0.744932 0.819771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389241 2.121228 0.000000 4 H 2.130171 2.437489 1.075988 0.000000 5 H 2.127270 3.056396 1.074248 1.801582 0.000000 6 C 1.389235 2.121248 2.412247 3.378383 2.705297 7 H 2.130157 2.437464 3.378373 4.251508 3.756461 8 H 2.127198 3.056309 2.705351 3.756439 2.555632 9 C 2.879028 3.573837 2.676719 3.479493 2.776426 10 H 3.573923 4.423950 3.199322 4.042626 2.921080 11 C 2.676802 3.199322 2.020662 2.457248 2.392344 12 H 3.479795 4.042845 2.457597 2.631914 2.546228 13 H 2.776730 2.921293 2.392440 2.545863 3.106694 14 C 2.676759 3.199627 3.146612 4.036605 3.447441 15 H 3.479708 4.043257 4.036460 5.000153 4.164330 16 H 2.777182 2.922180 3.448391 4.165611 4.022819 6 7 8 9 10 6 C 0.000000 7 H 1.075990 0.000000 8 H 1.074204 1.801543 0.000000 9 C 2.676848 3.479481 2.776981 0.000000 10 H 3.199747 4.043086 2.922032 1.075849 0.000000 11 C 3.146758 4.036407 3.448211 1.389288 2.121246 12 H 4.036841 5.000211 4.165509 2.130160 2.437430 13 H 3.447910 4.164630 4.022949 2.127464 3.056502 14 C 2.020261 2.456790 2.391895 1.389285 2.121231 15 H 2.457219 2.631728 2.545435 2.130134 2.437369 16 H 2.392136 2.545152 3.106307 2.127279 3.056306 11 12 13 14 15 11 C 0.000000 12 H 1.075996 0.000000 13 H 1.074265 1.801407 0.000000 14 C 2.412424 3.378501 2.705815 0.000000 15 H 3.378485 4.251512 3.756883 1.075993 0.000000 16 H 2.705717 3.756741 2.556415 1.074237 1.801373 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 -1.412491 -0.000831 -0.277694 2 1 0 -1.804213 -0.001292 -1.279693 3 6 0 -0.976435 -1.206600 0.257065 4 1 0 -1.299677 -2.126517 -0.197928 5 1 0 -0.821784 -1.277927 1.317727 6 6 0 -0.977743 1.205646 0.256516 7 1 0 -1.301714 2.124991 -0.199117 8 1 0 -0.823639 1.277704 1.317164 9 6 0 1.412472 0.000680 0.277627 10 1 0 1.804310 0.000700 1.279582 11 6 0 0.977739 -1.205673 -0.257014 12 1 0 1.302289 -2.125137 0.197982 13 1 0 0.823261 -1.277572 -1.317681 14 6 0 0.976303 1.206750 -0.256474 15 1 0 1.299728 2.126374 0.198992 16 1 0 0.822379 1.278843 -1.317179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907372 4.0337140 2.4716650 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 231.7602109486 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000029 -0.000028 -0.001235 Ang= 0.14 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) = -231.619322424 A.U. after 9 cycles NFock= 9 Conv=0.54D-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 -0.000044505 -0.000048860 -0.000024230 2 1 0.000000825 -0.000003842 0.000004762 3 6 -0.000003512 0.000000684 0.000017123 4 1 0.000006147 -0.000004364 -0.000003630 5 1 -0.000015379 -0.000013359 0.000007572 6 6 0.000017428 0.000085868 -0.000044126 7 1 0.000016706 -0.000016297 0.000012886 8 1 0.000032783 -0.000008231 0.000020272 9 6 -0.000040254 -0.000050102 -0.000012848 10 1 -0.000002669 -0.000002520 -0.000008129 11 6 0.000017081 0.000059295 -0.000026006 12 1 0.000018079 -0.000019223 0.000017343 13 1 0.000029003 0.000014862 0.000008532 14 6 -0.000034277 0.000026143 0.000016447 15 1 0.000014694 -0.000011773 0.000009644 16 1 -0.000012151 -0.000008280 0.000004388 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085868 RMS 0.000025631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061940 RMS 0.000012535 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.07935 0.00025 0.01058 0.01425 0.01579 Eigenvalues --- 0.01692 0.01983 0.02224 0.02532 0.02738 Eigenvalues --- 0.02912 0.03259 0.03337 0.03755 0.04186 Eigenvalues --- 0.04828 0.06531 0.07051 0.07332 0.07683 Eigenvalues --- 0.08326 0.09223 0.09855 0.10532 0.14062 Eigenvalues --- 0.14310 0.14873 0.19148 0.27048 0.30039 Eigenvalues --- 0.33188 0.36177 0.38788 0.39075 0.40202 Eigenvalues --- 0.40276 0.40289 0.40367 0.40501 0.46250 Eigenvalues --- 0.48064 0.54866 Eigenvectors required to have negative eigenvalues: R7 R6 R11 R10 A30 1 -0.25422 -0.24509 0.20717 0.19320 -0.17622 A34 A23 D47 D44 A17 1 0.17567 0.17067 -0.17038 -0.17010 0.16949 RFO step: Lambda0=3.254409456D-08 Lambda=-1.41370640D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00065176 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62528 -0.00002 0.00000 0.00006 0.00006 2.62534 R3 2.62527 0.00006 0.00000 0.00005 0.00005 2.62532 R4 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R5 2.03004 -0.00001 0.00000 -0.00001 -0.00001 2.03002 R6 4.52106 0.00000 0.00000 -0.00047 -0.00047 4.52058 R7 4.52088 0.00000 0.00000 -0.00028 -0.00028 4.52059 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03332 R9 2.02995 0.00001 0.00000 0.00007 0.00007 2.03002 R10 4.52048 0.00000 0.00000 0.00024 0.00024 4.52072 R11 4.52003 0.00001 0.00000 0.00071 0.00071 4.52073 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.62537 -0.00006 0.00000 0.00000 0.00000 2.62538 R14 2.62537 0.00003 0.00000 -0.00001 -0.00001 2.62535 R15 2.03334 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03007 -0.00001 0.00000 -0.00006 -0.00006 2.03001 R17 2.03333 0.00000 0.00000 -0.00002 -0.00002 2.03332 R18 2.03001 0.00000 0.00000 0.00001 0.00001 2.03003 A1 2.06283 0.00000 0.00000 0.00003 0.00003 2.06287 A2 2.06287 -0.00001 0.00000 0.00003 0.00003 2.06290 A3 2.10309 0.00000 0.00000 -0.00009 -0.00009 2.10300 A4 2.07713 0.00000 0.00000 -0.00006 -0.00006 2.07707 A5 2.07473 0.00001 0.00000 0.00004 0.00004 2.07477 A6 1.57929 -0.00001 0.00000 0.00056 0.00056 1.57985 A7 1.98668 -0.00001 0.00000 -0.00011 -0.00011 1.98656 A8 1.49301 0.00001 0.00000 -0.00036 -0.00036 1.49264 A9 2.14079 0.00000 0.00000 -0.00002 -0.00002 2.14077 A10 0.99604 0.00000 0.00000 -0.00004 -0.00004 0.99600 A11 2.07711 0.00000 0.00000 0.00015 0.00015 2.07726 A12 2.07468 0.00001 0.00000 -0.00031 -0.00031 2.07437 A13 1.57989 -0.00002 0.00000 -0.00078 -0.00078 1.57911 A14 1.98667 -0.00001 0.00000 0.00005 0.00005 1.98672 A15 1.49257 0.00001 0.00000 0.00065 0.00065 1.49322 A16 2.14070 0.00002 0.00000 0.00047 0.00047 2.14117 A17 0.99603 -0.00002 0.00000 -0.00029 -0.00029 0.99574 A18 2.06279 0.00000 0.00000 0.00006 0.00006 2.06285 A19 2.06277 0.00000 0.00000 0.00007 0.00007 2.06284 A20 2.10322 0.00000 0.00000 -0.00014 -0.00014 2.10309 A21 1.57909 0.00002 0.00000 0.00066 0.00066 1.57975 A22 1.49345 -0.00002 0.00000 -0.00051 -0.00051 1.49294 A23 2.14090 -0.00001 0.00000 -0.00013 -0.00013 2.14078 A24 2.07703 0.00000 0.00000 -0.00001 -0.00001 2.07703 A25 2.07496 -0.00002 0.00000 -0.00005 -0.00005 2.07490 A26 1.98634 0.00001 0.00000 0.00002 0.00002 1.98636 A27 0.99596 0.00001 0.00000 0.00004 0.00004 0.99600 A28 1.57988 0.00000 0.00000 -0.00076 -0.00076 1.57912 A29 1.49307 -0.00002 0.00000 0.00044 0.00044 1.49351 A30 2.14100 0.00001 0.00000 0.00016 0.00016 2.14115 A31 2.07700 0.00000 0.00000 0.00026 0.00026 2.07726 A32 2.07470 0.00000 0.00000 -0.00031 -0.00031 2.07439 A33 1.98633 0.00001 0.00000 0.00023 0.00023 1.98656 A34 0.99583 -0.00001 0.00000 -0.00009 -0.00009 0.99575 D1 -0.31569 0.00001 0.00000 0.00028 0.00028 -0.31541 D2 -2.87160 0.00001 0.00000 0.00057 0.00057 -2.87103 D3 1.17085 0.00002 0.00000 0.00018 0.00018 1.17103 D4 -3.10279 0.00001 0.00000 0.00035 0.00035 -3.10244 D5 0.62449 0.00001 0.00000 0.00064 0.00064 0.62513 D6 -1.61625 0.00002 0.00000 0.00025 0.00025 -1.61600 D7 0.31533 0.00001 0.00000 0.00047 0.00047 0.31580 D8 2.87110 0.00000 0.00000 0.00029 0.00029 2.87139 D9 -1.17105 0.00001 0.00000 0.00017 0.00017 -1.17088 D10 3.10243 0.00001 0.00000 0.00040 0.00040 3.10282 D11 -0.62499 0.00000 0.00000 0.00021 0.00021 -0.62477 D12 1.61604 0.00001 0.00000 0.00010 0.00010 1.61614 D13 -1.87338 0.00001 0.00000 -0.00031 -0.00031 -1.87369 D14 1.82499 0.00001 0.00000 -0.00005 -0.00005 1.82495 D15 0.07101 0.00000 0.00000 0.00053 0.00053 0.07153 D16 2.02965 0.00000 0.00000 -0.00068 -0.00068 2.02897 D17 -2.17546 0.00001 0.00000 -0.00078 -0.00078 -2.17624 D18 -0.15867 0.00000 0.00000 -0.00117 -0.00117 -0.15984 D19 2.02982 -0.00001 0.00000 -0.00076 -0.00076 2.02905 D20 -2.17539 0.00000 0.00000 -0.00081 -0.00081 -2.17620 D21 -0.15868 0.00000 0.00000 -0.00116 -0.00116 -0.15984 D22 1.87368 0.00000 0.00000 -0.00013 -0.00013 1.87355 D23 -1.82483 -0.00001 0.00000 -0.00026 -0.00026 -1.82510 D24 -0.07147 0.00000 0.00000 0.00089 0.00089 -0.07057 D25 -2.02899 0.00000 0.00000 -0.00122 -0.00122 -2.03021 D26 2.17617 0.00000 0.00000 -0.00141 -0.00141 2.17476 D27 0.15970 0.00000 0.00000 -0.00201 -0.00201 0.15769 D28 -2.02911 0.00000 0.00000 -0.00112 -0.00112 -2.03023 D29 2.17618 0.00000 0.00000 -0.00143 -0.00143 2.17475 D30 0.15972 0.00000 0.00000 -0.00204 -0.00204 0.15768 D31 1.17108 0.00001 0.00000 0.00009 0.00009 1.17118 D32 -0.31586 0.00001 0.00000 0.00030 0.00030 -0.31555 D33 -2.87127 0.00000 0.00000 0.00038 0.00038 -2.87089 D34 -1.61598 0.00000 0.00000 0.00011 0.00011 -1.61586 D35 -3.10292 0.00001 0.00000 0.00033 0.00033 -3.10259 D36 0.62485 0.00000 0.00000 0.00040 0.00040 0.62525 D37 -1.17115 0.00002 0.00000 0.00017 0.00017 -1.17099 D38 0.31579 -0.00001 0.00000 0.00023 0.00023 0.31602 D39 2.87064 0.00000 0.00000 0.00065 0.00065 2.87129 D40 1.61591 0.00002 0.00000 0.00014 0.00014 1.61605 D41 3.10286 0.00000 0.00000 0.00021 0.00021 3.10306 D42 -0.62548 0.00001 0.00000 0.00062 0.00062 -0.62486 D43 0.07102 0.00000 0.00000 0.00052 0.00052 0.07153 D44 -1.87338 -0.00001 0.00000 -0.00029 -0.00029 -1.87366 D45 1.82541 -0.00002 0.00000 -0.00021 -0.00021 1.82520 D46 -0.07149 0.00000 0.00000 0.00092 0.00092 -0.07057 D47 1.87389 0.00000 0.00000 -0.00033 -0.00033 1.87356 D48 -1.82542 0.00001 0.00000 0.00008 0.00008 -1.82534 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002350 0.001800 NO RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-5.441484D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817825 -1.783463 1.896631 2 1 0 -0.101554 -1.633735 2.434935 3 6 0 0.818479 -2.679927 0.835299 4 1 0 0.023272 -3.400940 0.760830 5 1 0 1.759169 -3.030431 0.452878 6 6 0 1.803618 -0.809775 1.997580 7 1 0 1.759922 -0.104990 2.809440 8 1 0 2.802773 -1.049200 1.683962 9 6 0 1.359658 -0.501971 -0.623920 10 1 0 2.279183 -0.651319 -1.162084 11 6 0 0.374191 -1.475984 -0.725311 12 1 0 0.418636 -2.180603 -1.537283 13 1 0 -0.625375 -1.237346 -0.412425 14 6 0 1.358569 0.394314 0.437571 15 1 0 2.153155 1.115989 0.512151 16 1 0 0.417509 0.744060 0.819781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389271 2.121276 0.000000 4 H 2.130162 2.437461 1.075992 0.000000 5 H 2.127317 3.056403 1.074242 1.801513 0.000000 6 C 1.389261 2.121290 2.412232 3.378360 2.705437 7 H 2.130267 2.437706 3.378439 4.251593 3.756539 8 H 2.127061 3.056266 2.704981 3.756125 2.555377 9 C 2.879059 3.573881 2.676880 3.479581 2.777087 10 H 3.573941 4.423980 3.199757 4.043161 2.922104 11 C 2.676926 3.199746 2.020488 2.457074 2.392194 12 H 3.479776 4.043288 2.457304 2.631893 2.545580 13 H 2.777195 2.922152 2.392189 2.545272 3.106437 14 C 2.676560 3.199126 3.146560 4.036269 3.448129 15 H 3.479470 4.042498 4.036677 5.000088 4.165517 16 H 2.776370 2.920969 3.447420 4.164123 4.022617 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074240 1.801603 0.000000 9 C 2.676585 3.479335 2.776393 0.000000 10 H 3.199179 4.042414 2.921033 1.075849 0.000000 11 C 3.146622 4.036625 3.447426 1.389290 2.121282 12 H 4.036410 5.000122 4.164205 2.130155 2.437441 13 H 3.448325 4.165608 4.022740 2.127408 3.056448 14 C 2.020279 2.456859 2.392269 1.389277 2.121267 15 H 2.457080 2.631152 2.546211 2.130279 2.437688 16 H 2.392262 2.545919 3.106779 2.127090 3.056256 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 1.074234 1.801388 0.000000 14 C 2.412324 3.378420 2.705705 0.000000 15 H 3.378512 4.251618 3.756761 1.075985 0.000000 16 H 2.705140 3.756249 2.555760 1.074244 1.801509 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 -1.412496 -0.000283 -0.277727 2 1 0 -1.804205 -0.000203 -1.279730 3 6 0 -0.976777 -1.206411 0.256576 4 1 0 -1.300098 -2.126020 -0.198991 5 1 0 -0.822661 -1.278396 1.317266 6 6 0 -0.977272 1.205821 0.257007 7 1 0 -1.301143 2.125572 -0.197872 8 1 0 -0.822988 1.276981 1.317725 9 6 0 1.412482 0.000519 0.277687 10 1 0 1.804273 0.000860 1.279660 11 6 0 0.977469 -1.205917 -0.256543 12 1 0 1.301532 -2.125288 0.198982 13 1 0 0.823392 -1.278208 -1.317209 14 6 0 0.976530 1.206407 -0.256983 15 1 0 1.300094 2.126330 0.197761 16 1 0 0.822192 1.277552 -1.317699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908799 4.0338253 2.4717823 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 231.7627732719 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000001 0.000127 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322421 A.U. after 9 cycles NFock= 9 Conv=0.18D-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 -0.000028615 -0.000023315 -0.000023946 2 1 -0.000000166 -0.000001430 0.000002134 3 6 -0.000006578 -0.000006439 0.000017329 4 1 0.000006957 -0.000007107 0.000002486 5 1 -0.000002223 -0.000001597 0.000005103 6 6 0.000007429 0.000013307 -0.000027820 7 1 0.000005965 -0.000013406 0.000007995 8 1 0.000016978 0.000032973 0.000019255 9 6 -0.000012928 -0.000033146 -0.000010337 10 1 -0.000002223 -0.000001248 -0.000005610 11 6 0.000015996 0.000028697 -0.000024805 12 1 0.000010238 -0.000009196 0.000005482 13 1 0.000003904 0.000020139 0.000012551 14 6 -0.000036923 -0.000010527 0.000004751 15 1 0.000009466 -0.000007299 -0.000004247 16 1 0.000012725 0.000019594 0.000019680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036923 RMS 0.000015806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032853 RMS 0.000007713 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 15 16 17 18 19 20 21 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.08128 0.00449 0.00715 0.01471 0.01562 Eigenvalues --- 0.01707 0.02060 0.02208 0.02516 0.02735 Eigenvalues --- 0.02880 0.03266 0.03469 0.03816 0.04143 Eigenvalues --- 0.04918 0.06530 0.07173 0.07344 0.07705 Eigenvalues --- 0.08558 0.09231 0.09830 0.10605 0.14064 Eigenvalues --- 0.14333 0.14902 0.19234 0.27054 0.30052 Eigenvalues --- 0.33383 0.36191 0.38791 0.39075 0.40202 Eigenvalues --- 0.40275 0.40291 0.40370 0.40504 0.46308 Eigenvalues --- 0.48067 0.54864 Eigenvectors required to have negative eigenvalues: R7 R6 R11 R10 A30 1 0.24750 0.23361 -0.22090 -0.19827 0.18209 A34 D47 A23 A27 A17 1 -0.17949 0.17481 -0.17378 0.16975 -0.16951 RFO step: Lambda0=1.037498976D-08 Lambda=-1.31482151D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033720 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03306 R2 2.62534 -0.00002 0.00000 0.00000 0.00000 2.62534 R3 2.62532 0.00003 0.00000 0.00000 0.00000 2.62532 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03002 0.00000 0.00000 0.00000 0.00000 2.03003 R6 4.52058 0.00001 0.00000 0.00010 0.00010 4.52068 R7 4.52059 0.00000 0.00000 0.00008 0.00008 4.52068 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 2.03002 0.00000 0.00000 -0.00002 -0.00002 2.03000 R10 4.52072 0.00000 0.00000 0.00006 0.00006 4.52078 R11 4.52073 0.00000 0.00000 -0.00010 -0.00010 4.52063 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.62538 -0.00003 0.00000 -0.00004 -0.00004 2.62534 R14 2.62535 0.00002 0.00000 -0.00003 -0.00003 2.62532 R15 2.03333 0.00000 0.00000 0.00001 0.00001 2.03334 R16 2.03001 0.00001 0.00000 0.00002 0.00002 2.03003 R17 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R18 2.03003 0.00000 0.00000 0.00001 0.00001 2.03004 A1 2.06287 0.00000 0.00000 -0.00007 -0.00007 2.06279 A2 2.06290 0.00000 0.00000 -0.00013 -0.00013 2.06278 A3 2.10300 0.00000 0.00000 0.00020 0.00020 2.10320 A4 2.07707 0.00000 0.00000 -0.00003 -0.00003 2.07704 A5 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07475 A6 1.57985 -0.00001 0.00000 -0.00018 -0.00018 1.57967 A7 1.98656 -0.00001 0.00000 -0.00008 -0.00008 1.98648 A8 1.49264 0.00001 0.00000 0.00025 0.00025 1.49290 A9 2.14077 0.00000 0.00000 0.00017 0.00017 2.14095 A10 0.99600 0.00001 0.00000 -0.00015 -0.00015 0.99585 A11 2.07726 0.00000 0.00000 -0.00021 -0.00021 2.07705 A12 2.07437 0.00001 0.00000 0.00050 0.00050 2.07487 A13 1.57911 -0.00001 0.00000 0.00039 0.00039 1.57950 A14 1.98672 -0.00001 0.00000 -0.00028 -0.00028 1.98645 A15 1.49322 0.00000 0.00000 -0.00021 -0.00021 1.49301 A16 2.14117 0.00000 0.00000 -0.00032 -0.00032 2.14085 A17 0.99574 0.00000 0.00000 0.00021 0.00021 0.99595 A18 2.06285 0.00000 0.00000 -0.00005 -0.00005 2.06280 A19 2.06284 0.00001 0.00000 -0.00004 -0.00004 2.06280 A20 2.10309 0.00000 0.00000 0.00009 0.00009 2.10317 A21 1.57975 0.00001 0.00000 -0.00009 -0.00009 1.57966 A22 1.49294 -0.00001 0.00000 -0.00012 -0.00012 1.49283 A23 2.14078 -0.00001 0.00000 0.00017 0.00017 2.14095 A24 2.07703 0.00000 0.00000 0.00001 0.00001 2.07704 A25 2.07490 -0.00001 0.00000 -0.00014 -0.00014 2.07476 A26 1.98636 0.00001 0.00000 0.00016 0.00016 1.98651 A27 0.99600 0.00001 0.00000 -0.00015 -0.00015 0.99585 A28 1.57912 0.00000 0.00000 0.00043 0.00043 1.57955 A29 1.49351 -0.00001 0.00000 -0.00060 -0.00060 1.49290 A30 2.14115 0.00000 0.00000 -0.00022 -0.00022 2.14093 A31 2.07726 -0.00001 0.00000 -0.00024 -0.00024 2.07702 A32 2.07439 0.00001 0.00000 0.00042 0.00042 2.07481 A33 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A34 0.99575 0.00000 0.00000 0.00014 0.00014 0.99589 D1 -0.31541 0.00000 0.00000 -0.00022 -0.00022 -0.31563 D2 -2.87103 0.00000 0.00000 0.00005 0.00005 -2.87097 D3 1.17103 0.00001 0.00000 -0.00002 -0.00002 1.17101 D4 -3.10244 0.00000 0.00000 -0.00020 -0.00020 -3.10264 D5 0.62513 0.00000 0.00000 0.00007 0.00007 0.62520 D6 -1.61600 0.00001 0.00000 0.00000 0.00000 -1.61601 D7 0.31580 0.00001 0.00000 -0.00012 -0.00012 0.31568 D8 2.87139 0.00000 0.00000 -0.00021 -0.00021 2.87119 D9 -1.17088 0.00000 0.00000 -0.00010 -0.00010 -1.17099 D10 3.10282 0.00001 0.00000 -0.00013 -0.00013 3.10270 D11 -0.62477 0.00000 0.00000 -0.00021 -0.00021 -0.62498 D12 1.61614 0.00001 0.00000 -0.00011 -0.00011 1.61603 D13 -1.87369 0.00001 0.00000 -0.00003 -0.00003 -1.87372 D14 1.82495 0.00001 0.00000 0.00021 0.00021 1.82516 D15 0.07153 0.00000 0.00000 -0.00016 -0.00016 0.07137 D16 2.02897 0.00000 0.00000 0.00027 0.00027 2.02924 D17 -2.17624 0.00000 0.00000 0.00025 0.00025 -2.17599 D18 -0.15984 0.00001 0.00000 0.00036 0.00036 -0.15948 D19 2.02905 0.00000 0.00000 0.00019 0.00019 2.02925 D20 -2.17620 0.00000 0.00000 0.00021 0.00021 -2.17598 D21 -0.15984 0.00001 0.00000 0.00036 0.00036 -0.15948 D22 1.87355 0.00000 0.00000 0.00002 0.00002 1.87357 D23 -1.82510 -0.00001 0.00000 -0.00006 -0.00006 -1.82515 D24 -0.07057 -0.00001 0.00000 -0.00072 -0.00072 -0.07130 D25 -2.03021 0.00001 0.00000 0.00084 0.00084 -2.02937 D26 2.17476 0.00001 0.00000 0.00108 0.00108 2.17584 D27 0.15769 0.00002 0.00000 0.00163 0.00163 0.15932 D28 -2.03023 0.00000 0.00000 0.00087 0.00087 -2.02936 D29 2.17475 0.00001 0.00000 0.00113 0.00113 2.17588 D30 0.15768 0.00002 0.00000 0.00164 0.00164 0.15933 D31 1.17118 0.00001 0.00000 -0.00015 -0.00015 1.17103 D32 -0.31555 0.00001 0.00000 0.00003 0.00003 -0.31552 D33 -2.87089 0.00000 0.00000 -0.00006 -0.00006 -2.87095 D34 -1.61586 0.00000 0.00000 -0.00013 -0.00013 -1.61599 D35 -3.10259 0.00000 0.00000 0.00006 0.00006 -3.10253 D36 0.62525 0.00000 0.00000 -0.00004 -0.00004 0.62522 D37 -1.17099 0.00001 0.00000 0.00003 0.00003 -1.17096 D38 0.31602 0.00000 0.00000 -0.00041 -0.00041 0.31562 D39 2.87129 0.00000 0.00000 -0.00018 -0.00018 2.87111 D40 1.61605 0.00001 0.00000 0.00001 0.00001 1.61606 D41 3.10306 0.00000 0.00000 -0.00043 -0.00043 3.10263 D42 -0.62486 0.00000 0.00000 -0.00021 -0.00021 -0.62506 D43 0.07153 0.00000 0.00000 -0.00016 -0.00016 0.07137 D44 -1.87366 0.00000 0.00000 -0.00005 -0.00005 -1.87372 D45 1.82520 -0.00001 0.00000 -0.00010 -0.00010 1.82509 D46 -0.07057 -0.00001 0.00000 -0.00073 -0.00073 -0.07130 D47 1.87356 0.00000 0.00000 0.00008 0.00008 1.87365 D48 -1.82534 0.00000 0.00000 0.00022 0.00022 -1.82512 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001374 0.001800 YES RMS Displacement 0.000337 0.001200 YES Predicted change in Energy=-6.055376D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R7 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,16) 2.3923 -DE/DX = 0.0 ! ! R11 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1935 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1956 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4928 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0071 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8758 -DE/DX = 0.0 ! ! A6 A(1,3,13) 90.5187 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8216 -DE/DX = 0.0 ! ! A8 A(4,3,13) 85.5222 -DE/DX = 0.0 ! ! A9 A(5,3,13) 122.6573 -DE/DX = 0.0 ! ! A10 A(3,5,11) 57.0665 -DE/DX = 0.0 ! ! A11 A(1,6,7) 119.0182 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.8529 -DE/DX = 0.0 ! ! A13 A(1,6,16) 90.4764 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8309 -DE/DX = 0.0 ! ! A15 A(7,6,16) 85.5553 -DE/DX = 0.0 ! ! A16 A(8,6,16) 122.68 -DE/DX = 0.0 ! ! A17 A(6,8,14) 57.0517 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1923 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.192 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.498 -DE/DX = 0.0 ! ! A21 A(5,11,9) 90.5128 -DE/DX = 0.0 ! ! A22 A(5,11,12) 85.5394 -DE/DX = 0.0 ! ! A23 A(5,11,13) 122.6574 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0048 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8832 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8099 -DE/DX = 0.0 ! ! A27 A(3,13,11) 57.0667 -DE/DX = 0.0 ! ! A28 A(8,14,9) 90.4768 -DE/DX = 0.0 ! ! A29 A(8,14,15) 85.5716 -DE/DX = 0.0 ! ! A30 A(8,14,16) 122.6791 -DE/DX = 0.0 ! ! A31 A(9,14,15) 119.0181 -DE/DX = 0.0 ! ! A32 A(9,14,16) 118.8539 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8216 -DE/DX = 0.0 ! ! A34 A(6,16,14) 57.0521 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0719 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4978 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) 67.0949 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7569 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8172 -DE/DX = 0.0 ! ! D6 D(6,1,3,13) -92.5901 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0942 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.5185 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -67.0866 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7787 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.7969 -DE/DX = 0.0 ! ! D12 D(3,1,6,16) 92.5979 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) -107.3547 -DE/DX = 0.0 ! ! D14 D(4,3,5,11) 104.5619 -DE/DX = 0.0 ! ! D15 D(13,3,5,11) 4.0985 -DE/DX = 0.0 ! ! D16 D(1,3,13,11) 116.2513 -DE/DX = 0.0 ! ! D17 D(4,3,13,11) -124.6894 -DE/DX = 0.0 ! ! D18 D(5,3,13,11) -9.1581 -DE/DX = 0.0 ! ! D19 D(3,5,11,9) 116.2562 -DE/DX = 0.0 ! ! D20 D(3,5,11,12) -124.6869 -DE/DX = 0.0 ! ! D21 D(3,5,11,13) -9.1581 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) 107.3465 -DE/DX = 0.0 ! ! D23 D(7,6,8,14) -104.5703 -DE/DX = 0.0 ! ! D24 D(16,6,8,14) -4.0436 -DE/DX = 0.0 ! ! D25 D(1,6,16,14) -116.3225 -DE/DX = 0.0 ! ! D26 D(7,6,16,14) 124.6047 -DE/DX = 0.0 ! ! D27 D(8,6,16,14) 9.0348 -DE/DX = 0.0 ! ! D28 D(6,8,14,9) -116.3237 -DE/DX = 0.0 ! ! D29 D(6,8,14,15) 124.6041 -DE/DX = 0.0 ! ! D30 D(6,8,14,16) 9.0347 -DE/DX = 0.0 ! ! D31 D(10,9,11,5) 67.1034 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0798 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.49 -DE/DX = 0.0 ! ! D34 D(14,9,11,5) -92.5821 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7654 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8245 -DE/DX = 0.0 ! ! D37 D(10,9,14,8) -67.0927 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.1069 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.5128 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) 92.5929 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7925 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.8016 -DE/DX = 0.0 ! ! D43 D(5,11,13,3) 4.0986 -DE/DX = 0.0 ! ! D44 D(9,11,13,3) -107.353 -DE/DX = 0.0 ! ! D45 D(12,11,13,3) 104.576 -DE/DX = 0.0 ! ! D46 D(8,14,16,6) -4.0435 -DE/DX = 0.0 ! ! D47 D(9,14,16,6) 107.3472 -DE/DX = 0.0 ! ! D48 D(15,14,16,6) -104.5843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817825 -1.783463 1.896631 2 1 0 -0.101554 -1.633735 2.434935 3 6 0 0.818479 -2.679927 0.835299 4 1 0 0.023272 -3.400940 0.760830 5 1 0 1.759169 -3.030431 0.452878 6 6 0 1.803618 -0.809775 1.997580 7 1 0 1.759922 -0.104990 2.809440 8 1 0 2.802773 -1.049200 1.683962 9 6 0 1.359658 -0.501971 -0.623920 10 1 0 2.279183 -0.651319 -1.162084 11 6 0 0.374191 -1.475984 -0.725311 12 1 0 0.418636 -2.180603 -1.537283 13 1 0 -0.625375 -1.237346 -0.412425 14 6 0 1.358569 0.394314 0.437571 15 1 0 2.153155 1.115989 0.512151 16 1 0 0.417509 0.744060 0.819781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389271 2.121276 0.000000 4 H 2.130162 2.437461 1.075992 0.000000 5 H 2.127317 3.056403 1.074242 1.801513 0.000000 6 C 1.389261 2.121290 2.412232 3.378360 2.705437 7 H 2.130267 2.437706 3.378439 4.251593 3.756539 8 H 2.127061 3.056266 2.704981 3.756125 2.555377 9 C 2.879059 3.573881 2.676880 3.479581 2.777087 10 H 3.573941 4.423980 3.199757 4.043161 2.922104 11 C 2.676926 3.199746 2.020488 2.457074 2.392194 12 H 3.479776 4.043288 2.457304 2.631893 2.545580 13 H 2.777195 2.922152 2.392189 2.545272 3.106437 14 C 2.676560 3.199126 3.146560 4.036269 3.448129 15 H 3.479470 4.042498 4.036677 5.000088 4.165517 16 H 2.776370 2.920969 3.447420 4.164123 4.022617 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074240 1.801603 0.000000 9 C 2.676585 3.479335 2.776393 0.000000 10 H 3.199179 4.042414 2.921033 1.075849 0.000000 11 C 3.146622 4.036625 3.447426 1.389290 2.121282 12 H 4.036410 5.000122 4.164205 2.130155 2.437441 13 H 3.448325 4.165608 4.022740 2.127408 3.056448 14 C 2.020279 2.456859 2.392269 1.389277 2.121267 15 H 2.457080 2.631152 2.546211 2.130279 2.437688 16 H 2.392262 2.545919 3.106779 2.127090 3.056256 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 1.074234 1.801388 0.000000 14 C 2.412324 3.378420 2.705705 0.000000 15 H 3.378512 4.251618 3.756761 1.075985 0.000000 16 H 2.705140 3.756249 2.555760 1.074244 1.801509 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 -1.412496 -0.000283 -0.277727 2 1 0 -1.804205 -0.000203 -1.279730 3 6 0 -0.976777 -1.206411 0.256576 4 1 0 -1.300098 -2.126020 -0.198991 5 1 0 -0.822661 -1.278396 1.317266 6 6 0 -0.977272 1.205821 0.257007 7 1 0 -1.301143 2.125572 -0.197872 8 1 0 -0.822988 1.276981 1.317725 9 6 0 1.412482 0.000519 0.277687 10 1 0 1.804273 0.000860 1.279660 11 6 0 0.977469 -1.205917 -0.256543 12 1 0 1.301532 -2.125288 0.198982 13 1 0 0.823392 -1.278208 -1.317209 14 6 0 0.976530 1.206407 -0.256983 15 1 0 1.300094 2.126330 0.197761 16 1 0 0.822192 1.277552 -1.317699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908799 4.0338253 2.4717823 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57220 -0.52888 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28004 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34109 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41866 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57353 0.88003 0.88844 0.89366 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98263 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12128 1.14696 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29574 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45976 1.48866 1.61261 1.62741 1.67685 Alpha virt. eigenvalues -- 1.77716 1.95845 2.00061 2.28237 2.30821 Alpha virt. eigenvalues -- 2.75433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303810 0.407685 0.438517 -0.044485 -0.049728 0.438374 2 H 0.407685 0.468725 -0.042368 -0.002378 0.002274 -0.042371 3 C 0.438517 -0.042368 5.373124 0.387646 0.397087 -0.112892 4 H -0.044485 -0.002378 0.387646 0.471760 -0.024074 0.003387 5 H -0.049728 0.002274 0.397087 -0.024074 0.474383 0.000554 6 C 0.438374 -0.042371 -0.112892 0.003387 0.000554 5.373247 7 H -0.044459 -0.002375 0.003385 -0.000062 -0.000042 0.387648 8 H -0.049772 0.002275 0.000555 -0.000042 0.001857 0.397090 9 C -0.052651 0.000010 -0.055793 0.001083 -0.006387 -0.055838 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000215 11 C -0.055790 0.000218 0.093251 -0.010551 -0.021004 -0.018450 12 H 0.001083 -0.000016 -0.010538 -0.000292 -0.000564 0.000187 13 H -0.006385 0.000397 -0.021005 -0.000564 0.000959 0.000460 14 C -0.055847 0.000214 -0.018452 0.000187 0.000460 0.093366 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010557 16 H -0.006393 0.000399 0.000461 -0.000011 -0.000005 -0.021010 7 8 9 10 11 12 1 C -0.044459 -0.049772 -0.052651 0.000010 -0.055790 0.001083 2 H -0.002375 0.002275 0.000010 0.000004 0.000218 -0.000016 3 C 0.003385 0.000555 -0.055793 0.000218 0.093251 -0.010538 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010551 -0.000292 5 H -0.000042 0.001857 -0.006387 0.000397 -0.021004 -0.000564 6 C 0.387648 0.397090 -0.055838 0.000215 -0.018450 0.000187 7 H 0.471691 -0.024055 0.001083 -0.000016 0.000187 0.000000 8 H -0.024055 0.474408 -0.006393 0.000399 0.000461 -0.000011 9 C 0.001083 -0.006393 5.303747 0.407683 0.438534 -0.044486 10 H -0.000016 0.000399 0.407683 0.468738 -0.042372 -0.002379 11 C 0.000187 0.000461 0.438534 -0.042372 5.373111 0.387641 12 H 0.000000 -0.000011 -0.044486 -0.002379 0.387641 0.471789 13 H -0.000011 -0.000005 -0.049710 0.002273 0.397080 -0.024091 14 C -0.010568 -0.021008 0.438376 -0.042380 -0.112862 0.003386 15 H -0.000293 -0.000562 -0.044456 -0.002376 0.003384 -0.000062 16 H -0.000562 0.000960 -0.049768 0.002276 0.000554 -0.000042 13 14 15 16 1 C -0.006385 -0.055847 0.001083 -0.006393 2 H 0.000397 0.000214 -0.000016 0.000399 3 C -0.021005 -0.018452 0.000187 0.000461 4 H -0.000564 0.000187 0.000000 -0.000011 5 H 0.000959 0.000460 -0.000011 -0.000005 6 C 0.000460 0.093366 -0.010557 -0.021010 7 H -0.000011 -0.010568 -0.000293 -0.000562 8 H -0.000005 -0.021008 -0.000562 0.000960 9 C -0.049710 0.438376 -0.044456 -0.049768 10 H 0.002273 -0.042380 -0.002376 0.002276 11 C 0.397080 -0.112862 0.003384 0.000554 12 H -0.024091 0.003386 -0.000062 -0.000042 13 H 0.474395 0.000553 -0.000042 0.001856 14 C 0.000553 5.373267 0.387646 0.397085 15 H -0.000042 0.387646 0.471709 -0.024069 16 H 0.001856 0.397085 -0.024069 0.474436 Mulliken charges: 1 1 C -0.225052 2 H 0.207324 3 C -0.433382 4 H 0.218412 5 H 0.223842 6 C -0.433410 7 H 0.218449 8 H 0.223842 9 C -0.225035 10 H 0.207326 11 C -0.433393 12 H 0.218395 13 H 0.223839 14 C -0.433423 15 H 0.218434 16 H 0.223832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017728 3 C 0.008871 6 C 0.008882 9 C -0.017709 11 C 0.008840 14 C 0.008843 Electronic spatial extent (au): = 569.8659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6418 ZZ= -36.8766 XY= -0.0026 XZ= 2.0251 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3229 ZZ= 2.0881 XY= -0.0026 XZ= 2.0251 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0026 YYY= 0.0040 ZZZ= 0.0003 XYY= 0.0013 XXY= 0.0024 XXZ= 0.0003 XZZ= -0.0006 YZZ= -0.0034 YYZ= -0.0020 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6333 YYYY= -308.1917 ZZZZ= -86.5008 XXXY= -0.0176 XXXZ= 13.2343 YYYX= -0.0051 YYYZ= 0.0042 ZZZX= 2.6548 ZZZY= 0.0015 XXYY= -111.4755 XXZZ= -73.4619 YYZZ= -68.8275 XXYZ= 0.0017 YYXZ= 4.0257 ZZXY= -0.0009 N-N= 2.317627732719D+02 E-N=-1.001866406522D+03 KE= 2.312268323921D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RHF|3-21G|C6H10|JRH111|25-Oct-2013| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||JakeHoot on_OptFreq_TSBerny_once_NoEigen_HF321G||0,1|C,0.8178250922,-1.78346287 45,1.8966310392|H,-0.1015543937,-1.6337354416,2.4349347744|C,0.8184787 065,-2.6799267935,0.8352986814|H,0.0232720663,-3.400939729,0.760830303 4|H,1.7591686828,-3.0304305634,0.4528779649|C,1.8036183046,-0.80977546 05,1.9975795759|H,1.7599221769,-0.1049901567,2.8094401924|H,2.80277301 69,-1.0492003524,1.6839617964|C,1.3596579321,-0.5019710134,-0.62392018 98|H,2.2791826938,-0.6513187307,-1.162084349|C,0.3741914578,-1.4759842 023,-0.7253107786|H,0.4186355477,-2.180603116,-1.5372833821|H,-0.62537 51922,-1.2373459931,-0.4124249875|C,1.3585688311,0.3943142737,0.437570 8084|H,2.1531545096,1.115988854,0.5121509158|H,0.4175086076,0.74406025 94,0.8197807246||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193224|RM SD=1.754e-009|RMSF=1.581e-005|Dipole=0.0000462,0.0001406,-0.0000003|Qu adrupole=1.7386451,0.0205731,-1.7592183,0.9671175,-0.9355856,3.1218866 |PG=C01 [X(C6H10)]||@ At the touch of love, everyone becomves a poet. -- Plato Job cpu time: 0 days 0 hours 1 minutes 35.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 13:34:52 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.chk" ---------------------------------------------- JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G ---------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.8178250922,-1.7834628745,1.8966310392 H,0,-0.1015543937,-1.6337354416,2.4349347744 C,0,0.8184787065,-2.6799267935,0.8352986814 H,0,0.0232720663,-3.400939729,0.7608303034 H,0,1.7591686828,-3.0304305634,0.4528779649 C,0,1.8036183046,-0.8097754605,1.9975795759 H,0,1.7599221769,-0.1049901567,2.8094401924 H,0,2.8027730169,-1.0492003524,1.6839617964 C,0,1.3596579321,-0.5019710134,-0.6239201898 H,0,2.2791826938,-0.6513187307,-1.162084349 C,0,0.3741914578,-1.4759842023,-0.7253107786 H,0,0.4186355477,-2.180603116,-1.5372833821 H,0,-0.6253751922,-1.2373459931,-0.4124249875 C,0,1.3585688311,0.3943142737,0.4375708084 H,0,2.1531545096,1.115988854,0.5121509158 H,0,0.4175086076,0.7440602594,0.8197807246 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.3922 calculate D2E/DX2 analytically ! ! R7 R(5,11) 2.3922 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R10 R(6,16) 2.3923 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.3923 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R14 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1935 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1956 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4928 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0071 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8758 calculate D2E/DX2 analytically ! ! A6 A(1,3,13) 90.5187 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8216 calculate D2E/DX2 analytically ! ! A8 A(4,3,13) 85.5222 calculate D2E/DX2 analytically ! ! A9 A(5,3,13) 122.6573 calculate D2E/DX2 analytically ! ! A10 A(3,5,11) 57.0665 calculate D2E/DX2 analytically ! ! A11 A(1,6,7) 119.0182 calculate D2E/DX2 analytically ! ! A12 A(1,6,8) 118.8529 calculate D2E/DX2 analytically ! ! A13 A(1,6,16) 90.4764 calculate D2E/DX2 analytically ! ! A14 A(7,6,8) 113.8309 calculate D2E/DX2 analytically ! ! A15 A(7,6,16) 85.5553 calculate D2E/DX2 analytically ! ! A16 A(8,6,16) 122.68 calculate D2E/DX2 analytically ! ! A17 A(6,8,14) 57.0517 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 118.1923 calculate D2E/DX2 analytically ! ! A19 A(10,9,14) 118.192 calculate D2E/DX2 analytically ! ! A20 A(11,9,14) 120.498 calculate D2E/DX2 analytically ! ! A21 A(5,11,9) 90.5128 calculate D2E/DX2 analytically ! ! A22 A(5,11,12) 85.5394 calculate D2E/DX2 analytically ! ! A23 A(5,11,13) 122.6574 calculate D2E/DX2 analytically ! ! A24 A(9,11,12) 119.0048 calculate D2E/DX2 analytically ! ! A25 A(9,11,13) 118.8832 calculate D2E/DX2 analytically ! ! A26 A(12,11,13) 113.8099 calculate D2E/DX2 analytically ! ! A27 A(3,13,11) 57.0667 calculate D2E/DX2 analytically ! ! A28 A(8,14,9) 90.4768 calculate D2E/DX2 analytically ! ! A29 A(8,14,15) 85.5716 calculate D2E/DX2 analytically ! ! A30 A(8,14,16) 122.6791 calculate D2E/DX2 analytically ! ! A31 A(9,14,15) 119.0181 calculate D2E/DX2 analytically ! ! A32 A(9,14,16) 118.8539 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 113.8216 calculate D2E/DX2 analytically ! ! A34 A(6,16,14) 57.0521 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0719 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4978 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,13) 67.0949 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7569 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8172 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,13) -92.5901 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 18.0942 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 164.5185 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -67.0866 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 177.7787 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -35.7969 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,16) 92.5979 calculate D2E/DX2 analytically ! ! D13 D(1,3,5,11) -107.3547 calculate D2E/DX2 analytically ! ! D14 D(4,3,5,11) 104.5619 calculate D2E/DX2 analytically ! ! D15 D(13,3,5,11) 4.0985 calculate D2E/DX2 analytically ! ! D16 D(1,3,13,11) 116.2513 calculate D2E/DX2 analytically ! ! D17 D(4,3,13,11) -124.6894 calculate D2E/DX2 analytically ! ! D18 D(5,3,13,11) -9.1581 calculate D2E/DX2 analytically ! ! D19 D(3,5,11,9) 116.2562 calculate D2E/DX2 analytically ! ! D20 D(3,5,11,12) -124.6869 calculate D2E/DX2 analytically ! ! D21 D(3,5,11,13) -9.1581 calculate D2E/DX2 analytically ! ! D22 D(1,6,8,14) 107.3465 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,14) -104.5703 calculate D2E/DX2 analytically ! ! D24 D(16,6,8,14) -4.0436 calculate D2E/DX2 analytically ! ! D25 D(1,6,16,14) -116.3225 calculate D2E/DX2 analytically ! ! D26 D(7,6,16,14) 124.6047 calculate D2E/DX2 analytically ! ! D27 D(8,6,16,14) 9.0348 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,9) -116.3237 calculate D2E/DX2 analytically ! ! D29 D(6,8,14,15) 124.6041 calculate D2E/DX2 analytically ! ! D30 D(6,8,14,16) 9.0347 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,5) 67.1034 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -18.0798 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -164.49 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,5) -92.5821 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.7654 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 35.8245 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,8) -67.0927 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 18.1069 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 164.5128 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,8) 92.5929 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 177.7925 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -35.8016 calculate D2E/DX2 analytically ! ! D43 D(5,11,13,3) 4.0986 calculate D2E/DX2 analytically ! ! D44 D(9,11,13,3) -107.353 calculate D2E/DX2 analytically ! ! D45 D(12,11,13,3) 104.576 calculate D2E/DX2 analytically ! ! D46 D(8,14,16,6) -4.0435 calculate D2E/DX2 analytically ! ! D47 D(9,14,16,6) 107.3472 calculate D2E/DX2 analytically ! ! D48 D(15,14,16,6) -104.5843 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.817825 -1.783463 1.896631 2 1 0 -0.101554 -1.633735 2.434935 3 6 0 0.818479 -2.679927 0.835299 4 1 0 0.023272 -3.400940 0.760830 5 1 0 1.759169 -3.030431 0.452878 6 6 0 1.803618 -0.809775 1.997580 7 1 0 1.759922 -0.104990 2.809440 8 1 0 2.802773 -1.049200 1.683962 9 6 0 1.359658 -0.501971 -0.623920 10 1 0 2.279183 -0.651319 -1.162084 11 6 0 0.374191 -1.475984 -0.725311 12 1 0 0.418636 -2.180603 -1.537283 13 1 0 -0.625375 -1.237346 -0.412425 14 6 0 1.358569 0.394314 0.437571 15 1 0 2.153155 1.115989 0.512151 16 1 0 0.417509 0.744060 0.819781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389271 2.121276 0.000000 4 H 2.130162 2.437461 1.075992 0.000000 5 H 2.127317 3.056403 1.074242 1.801513 0.000000 6 C 1.389261 2.121290 2.412232 3.378360 2.705437 7 H 2.130267 2.437706 3.378439 4.251593 3.756539 8 H 2.127061 3.056266 2.704981 3.756125 2.555377 9 C 2.879059 3.573881 2.676880 3.479581 2.777087 10 H 3.573941 4.423980 3.199757 4.043161 2.922104 11 C 2.676926 3.199746 2.020488 2.457074 2.392194 12 H 3.479776 4.043288 2.457304 2.631893 2.545580 13 H 2.777195 2.922152 2.392189 2.545272 3.106437 14 C 2.676560 3.199126 3.146560 4.036269 3.448129 15 H 3.479470 4.042498 4.036677 5.000088 4.165517 16 H 2.776370 2.920969 3.447420 4.164123 4.022617 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074240 1.801603 0.000000 9 C 2.676585 3.479335 2.776393 0.000000 10 H 3.199179 4.042414 2.921033 1.075849 0.000000 11 C 3.146622 4.036625 3.447426 1.389290 2.121282 12 H 4.036410 5.000122 4.164205 2.130155 2.437441 13 H 3.448325 4.165608 4.022740 2.127408 3.056448 14 C 2.020279 2.456859 2.392269 1.389277 2.121267 15 H 2.457080 2.631152 2.546211 2.130279 2.437688 16 H 2.392262 2.545919 3.106779 2.127090 3.056256 11 12 13 14 15 11 C 0.000000 12 H 1.075994 0.000000 13 H 1.074234 1.801388 0.000000 14 C 2.412324 3.378420 2.705705 0.000000 15 H 3.378512 4.251618 3.756761 1.075985 0.000000 16 H 2.705140 3.756249 2.555760 1.074244 1.801509 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 -1.412496 -0.000283 -0.277727 2 1 0 -1.804205 -0.000203 -1.279730 3 6 0 -0.976777 -1.206411 0.256576 4 1 0 -1.300098 -2.126020 -0.198991 5 1 0 -0.822661 -1.278396 1.317266 6 6 0 -0.977272 1.205821 0.257007 7 1 0 -1.301143 2.125572 -0.197872 8 1 0 -0.822988 1.276981 1.317725 9 6 0 1.412482 0.000519 0.277687 10 1 0 1.804273 0.000860 1.279660 11 6 0 0.977469 -1.205917 -0.256543 12 1 0 1.301532 -2.125288 0.198982 13 1 0 0.823392 -1.278208 -1.317209 14 6 0 0.976530 1.206407 -0.256983 15 1 0 1.300094 2.126330 0.197761 16 1 0 0.822192 1.277552 -1.317699 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908799 4.0338253 2.4717823 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 231.7627732719 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\jrh111\3rdyearlabPhysical\2nd Exercise\2nd Stage Transition state\First Transition State Calculation\JakeHooton_OptFreq_TSBerny_once_NoEigen_HF321G.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) = -231.619322421 A.U. after 1 cycles NFock= 1 Conv=0.40D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-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= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.72D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.68D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 5.38D-10 5.66D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 6.30D-11 2.59D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.47D-12 5.20D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 5.36D-14 8.20D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-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= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.90D-07. 33 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 303 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03225 -0.95522 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74766 -0.65471 -0.63083 -0.60682 Alpha occ. eigenvalues -- -0.57220 -0.52888 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47902 -0.33712 -0.28105 Alpha virt. eigenvalues -- 0.14413 0.20680 0.28004 0.28800 0.30972 Alpha virt. eigenvalues -- 0.32781 0.33095 0.34109 0.37757 0.38021 Alpha virt. eigenvalues -- 0.38455 0.38826 0.41866 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57353 0.88003 0.88844 0.89366 Alpha virt. eigenvalues -- 0.93601 0.97946 0.98263 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12128 1.14696 1.20025 Alpha virt. eigenvalues -- 1.26121 1.28949 1.29574 1.31546 1.33178 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45976 1.48866 1.61261 1.62741 1.67685 Alpha virt. eigenvalues -- 1.77716 1.95845 2.00061 2.28237 2.30821 Alpha virt. eigenvalues -- 2.75433 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303810 0.407685 0.438517 -0.044485 -0.049728 0.438374 2 H 0.407685 0.468725 -0.042368 -0.002378 0.002274 -0.042371 3 C 0.438517 -0.042368 5.373124 0.387646 0.397087 -0.112892 4 H -0.044485 -0.002378 0.387646 0.471760 -0.024074 0.003387 5 H -0.049728 0.002274 0.397087 -0.024074 0.474383 0.000554 6 C 0.438374 -0.042371 -0.112892 0.003387 0.000554 5.373247 7 H -0.044459 -0.002375 0.003385 -0.000062 -0.000042 0.387648 8 H -0.049772 0.002275 0.000555 -0.000042 0.001857 0.397090 9 C -0.052651 0.000010 -0.055793 0.001083 -0.006387 -0.055838 10 H 0.000010 0.000004 0.000218 -0.000016 0.000397 0.000215 11 C -0.055790 0.000218 0.093251 -0.010551 -0.021004 -0.018450 12 H 0.001083 -0.000016 -0.010538 -0.000292 -0.000564 0.000187 13 H -0.006385 0.000397 -0.021005 -0.000564 0.000959 0.000460 14 C -0.055847 0.000214 -0.018452 0.000187 0.000460 0.093366 15 H 0.001083 -0.000016 0.000187 0.000000 -0.000011 -0.010557 16 H -0.006393 0.000399 0.000461 -0.000011 -0.000005 -0.021010 7 8 9 10 11 12 1 C -0.044459 -0.049772 -0.052651 0.000010 -0.055790 0.001083 2 H -0.002375 0.002275 0.000010 0.000004 0.000218 -0.000016 3 C 0.003385 0.000555 -0.055793 0.000218 0.093251 -0.010538 4 H -0.000062 -0.000042 0.001083 -0.000016 -0.010551 -0.000292 5 H -0.000042 0.001857 -0.006387 0.000397 -0.021004 -0.000564 6 C 0.387648 0.397090 -0.055838 0.000215 -0.018450 0.000187 7 H 0.471691 -0.024055 0.001083 -0.000016 0.000187 0.000000 8 H -0.024055 0.474408 -0.006393 0.000399 0.000461 -0.000011 9 C 0.001083 -0.006393 5.303747 0.407683 0.438534 -0.044486 10 H -0.000016 0.000399 0.407683 0.468738 -0.042372 -0.002379 11 C 0.000187 0.000461 0.438534 -0.042372 5.373111 0.387641 12 H 0.000000 -0.000011 -0.044486 -0.002379 0.387641 0.471789 13 H -0.000011 -0.000005 -0.049710 0.002273 0.397080 -0.024091 14 C -0.010568 -0.021008 0.438376 -0.042380 -0.112862 0.003386 15 H -0.000293 -0.000562 -0.044456 -0.002376 0.003384 -0.000062 16 H -0.000562 0.000960 -0.049768 0.002276 0.000554 -0.000042 13 14 15 16 1 C -0.006385 -0.055847 0.001083 -0.006393 2 H 0.000397 0.000214 -0.000016 0.000399 3 C -0.021005 -0.018452 0.000187 0.000461 4 H -0.000564 0.000187 0.000000 -0.000011 5 H 0.000959 0.000460 -0.000011 -0.000005 6 C 0.000460 0.093366 -0.010557 -0.021010 7 H -0.000011 -0.010568 -0.000293 -0.000562 8 H -0.000005 -0.021008 -0.000562 0.000960 9 C -0.049710 0.438376 -0.044456 -0.049768 10 H 0.002273 -0.042380 -0.002376 0.002276 11 C 0.397080 -0.112862 0.003384 0.000554 12 H -0.024091 0.003386 -0.000062 -0.000042 13 H 0.474395 0.000553 -0.000042 0.001856 14 C 0.000553 5.373267 0.387646 0.397085 15 H -0.000042 0.387646 0.471709 -0.024069 16 H 0.001856 0.397085 -0.024069 0.474436 Mulliken charges: 1 1 C -0.225052 2 H 0.207324 3 C -0.433382 4 H 0.218412 5 H 0.223842 6 C -0.433410 7 H 0.218449 8 H 0.223842 9 C -0.225035 10 H 0.207326 11 C -0.433393 12 H 0.218395 13 H 0.223839 14 C -0.433423 15 H 0.218434 16 H 0.223832 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017727 3 C 0.008871 6 C 0.008882 9 C -0.017709 11 C 0.008840 14 C 0.008843 APT charges: 1 1 C -0.212521 2 H 0.027467 3 C 0.084212 4 H 0.018031 5 H -0.009707 6 C 0.084228 7 H 0.018070 8 H -0.009730 9 C -0.212450 10 H 0.027454 11 C 0.084175 12 H 0.018012 13 H -0.009719 14 C 0.084167 15 H 0.018060 16 H -0.009750 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185054 3 C 0.092536 6 C 0.092568 9 C -0.184996 11 C 0.092468 14 C 0.092477 Electronic spatial extent (au): = 569.8659 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0003 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3758 YY= -35.6418 ZZ= -36.8766 XY= -0.0026 XZ= 2.0251 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4110 YY= 3.3229 ZZ= 2.0881 XY= -0.0026 XZ= 2.0251 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0026 YYY= 0.0040 ZZZ= 0.0003 XYY= 0.0013 XXY= 0.0024 XXZ= 0.0003 XZZ= -0.0006 YZZ= -0.0034 YYZ= -0.0020 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6333 YYYY= -308.1917 ZZZZ= -86.5008 XXXY= -0.0176 XXXZ= 13.2343 YYYX= -0.0051 YYYZ= 0.0042 ZZZX= 2.6548 ZZZY= 0.0015 XXYY= -111.4755 XXZZ= -73.4619 YYZZ= -68.8275 XXYZ= 0.0017 YYXZ= 4.0257 ZZXY= -0.0009 N-N= 2.317627732719D+02 E-N=-1.001866406509D+03 KE= 2.312268323870D+02 Exact polarizability: 64.161 -0.003 70.936 5.804 0.002 49.764 Approx polarizability: 63.870 -0.002 69.187 7.400 0.003 45.878 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 --- -817.9334 -2.0605 -1.3173 -0.4888 0.0005 0.0006 Low frequencies --- 0.0008 209.5509 396.0369 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0485559 2.5576976 0.4528201 Diagonal vibrational hyperpolarizability: 0.0011464 0.0124185 0.0017342 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 -- -817.9334 209.5509 396.0369 Red. masses -- 9.8866 2.2189 6.7652 Frc consts -- 3.8970 0.0574 0.6252 IR Inten -- 5.8656 1.5759 0.0000 Raman Activ -- 0.0001 0.0000 16.9055 Depolar (P) -- 0.4195 0.4131 0.3843 Depolar (U) -- 0.5910 0.5847 0.5552 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 -0.06 0.00 0.20 0.00 -0.01 2 1 0.00 0.05 0.00 0.00 -0.21 0.00 0.26 0.00 -0.04 3 6 0.43 -0.07 -0.06 0.04 0.03 0.15 0.33 0.00 -0.04 4 1 0.00 0.02 0.04 0.02 -0.05 0.33 0.25 0.01 -0.02 5 1 -0.20 -0.05 0.05 0.16 0.20 0.15 0.16 -0.02 -0.01 6 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 8 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 9 6 0.00 0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 0.01 10 1 0.00 0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 0.04 11 6 -0.43 -0.07 0.06 -0.04 0.03 -0.15 -0.33 0.00 0.04 12 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 13 1 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 14 6 0.43 -0.07 -0.06 0.04 0.03 0.15 -0.33 0.00 0.04 15 1 0.00 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 -- 419.2158 422.0606 497.1234 Red. masses -- 4.3760 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3548 0.0000 Raman Activ -- 17.2151 0.0000 3.8781 Depolar (P) -- 0.7500 0.7490 0.5423 Depolar (U) -- 0.8571 0.8565 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 3 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 4 1 0.16 0.14 0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 5 1 0.26 0.23 -0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 6 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 7 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 8 1 -0.26 0.23 0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 11 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 13 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 15 1 -0.16 -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 -- 528.1063 574.8189 876.2044 Red. masses -- 1.5775 2.6373 1.6015 Frc consts -- 0.2592 0.5134 0.7244 IR Inten -- 1.2918 0.0000 170.7709 Raman Activ -- 0.0000 36.2247 0.0636 Depolar (P) -- 0.7050 0.7495 0.7219 Depolar (U) -- 0.8270 0.8568 0.8385 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.14 0.00 -0.01 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.29 0.00 0.16 3 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 4 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.33 0.03 0.10 5 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.13 0.03 -0.03 6 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.02 0.00 7 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.33 -0.03 0.10 8 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.16 0.00 -0.02 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.36 0.00 0.19 11 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.03 -0.01 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.39 -0.03 0.13 13 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.03 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.03 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.39 0.03 0.13 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.15 0.04 -0.03 10 11 12 A A A Frequencies -- 876.6939 905.2307 909.6562 Red. masses -- 1.3924 1.1816 1.1448 Frc consts -- 0.6306 0.5705 0.5581 IR Inten -- 1.1209 30.2137 0.0023 Raman Activ -- 9.6857 0.0001 0.7414 Depolar (P) -- 0.7221 0.7462 0.7500 Depolar (U) -- 0.8386 0.8547 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.00 0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.44 0.00 -0.17 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 0.02 -0.02 -0.04 0.01 0.02 0.03 0.04 4 1 0.33 0.02 -0.16 -0.42 0.02 0.17 0.21 0.11 -0.26 5 1 -0.15 -0.06 0.04 -0.18 0.03 0.05 -0.29 -0.20 0.07 6 6 0.01 -0.04 0.02 0.02 -0.04 -0.01 -0.02 0.03 -0.04 7 1 0.33 -0.02 -0.16 0.42 0.02 -0.17 -0.21 0.11 0.26 8 1 -0.15 0.06 0.04 0.18 0.03 -0.05 0.29 -0.20 -0.07 9 6 0.10 0.00 -0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.39 0.00 0.15 0.00 0.11 0.00 0.00 0.06 0.00 11 6 0.00 0.03 -0.02 0.02 -0.04 -0.01 0.02 -0.03 0.04 12 1 -0.28 0.02 0.15 0.42 0.02 -0.17 0.20 -0.11 -0.25 13 1 0.13 -0.05 -0.03 0.18 0.03 -0.05 -0.29 0.20 0.07 14 6 0.00 -0.03 -0.02 -0.02 -0.04 0.01 -0.02 -0.03 -0.04 15 1 -0.28 -0.02 0.15 -0.42 0.02 0.17 -0.21 -0.11 0.25 16 1 0.12 0.05 -0.03 -0.18 0.03 0.05 0.29 0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1701 1087.1375 1097.1112 Red. masses -- 1.2973 1.9467 1.2732 Frc consts -- 0.7939 1.3556 0.9029 IR Inten -- 3.4738 0.0002 38.3813 Raman Activ -- 0.0001 36.4450 0.0002 Depolar (P) -- 0.2119 0.1282 0.1382 Depolar (U) -- 0.3497 0.2273 0.2429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.18 0.42 0.00 -0.16 3 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 4 1 -0.01 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 5 1 0.24 0.29 -0.10 0.03 -0.09 -0.01 0.25 0.08 -0.05 6 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 7 1 0.02 -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 0.24 -0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 12 1 0.01 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.25 -0.08 -0.05 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.01 -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 -- 1107.4374 1135.3389 1137.3569 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7604 1.2932 0.7821 IR Inten -- 0.0001 4.2940 2.7771 Raman Activ -- 3.5616 0.0000 0.0000 Depolar (P) -- 0.7500 0.6574 0.7351 Depolar (U) -- 0.8571 0.7933 0.8473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 3 6 0.01 0.01 0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 4 1 -0.26 0.16 -0.10 0.31 -0.26 0.10 -0.24 0.12 -0.06 5 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 0.35 -0.18 -0.08 6 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 7 1 0.26 0.16 0.10 0.31 0.26 0.10 0.24 0.12 0.06 8 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 0.03 -0.02 0.11 0.02 -0.01 0.01 0.01 12 1 -0.26 -0.16 -0.10 0.31 0.27 0.09 0.24 0.12 0.06 13 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 -0.35 -0.18 0.08 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 0.01 0.01 -0.01 15 1 0.26 -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 -- 1164.9325 1222.0119 1247.3729 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0001 Raman Activ -- 20.9862 12.6168 7.7091 Depolar (P) -- 0.6648 0.0864 0.7500 Depolar (U) -- 0.7987 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.06 0.09 5 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 6 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 7 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 8 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -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 -- 1267.1704 1367.8055 1391.5842 Red. masses -- 1.3422 1.4595 1.8721 Frc consts -- 1.2698 1.6088 2.1359 IR Inten -- 6.2026 2.9389 0.0000 Raman Activ -- 0.0000 0.0002 23.8931 Depolar (P) -- 0.7110 0.2664 0.2108 Depolar (U) -- 0.8311 0.4207 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 4 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 5 1 0.40 -0.08 -0.06 0.20 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 8 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 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 -- 1411.8332 1414.4443 1575.1776 Red. masses -- 1.3657 1.9618 1.4007 Frc consts -- 1.6039 2.3124 2.0476 IR Inten -- 0.0005 1.1716 4.9091 Raman Activ -- 26.1016 0.0115 0.0000 Depolar (P) -- 0.7500 0.7478 0.6797 Depolar (U) -- 0.8571 0.8557 0.8093 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.02 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.02 -0.08 -0.02 -0.01 -0.02 4 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.08 0.20 -0.04 -0.12 0.37 -0.04 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.05 -0.03 -0.08 0.02 -0.01 0.02 7 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 8 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 -0.02 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 -0.05 -0.04 -0.02 -0.08 0.02 -0.01 0.02 12 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 1 -0.08 -0.20 -0.04 -0.12 -0.37 -0.04 0.00 -0.14 0.03 14 6 0.03 -0.05 0.05 -0.05 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9232 1677.6896 1679.4372 Red. masses -- 1.2442 1.4321 1.2231 Frc consts -- 1.8905 2.3750 2.0325 IR Inten -- 0.0000 0.1982 11.5367 Raman Activ -- 18.3125 0.0011 0.0050 Depolar (P) -- 0.7500 0.7479 0.7452 Depolar (U) -- 0.8571 0.8558 0.8540 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.33 5 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -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 -0.01 -0.11 0.34 -0.03 -0.07 0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.31 16 1 -0.08 -0.26 -0.01 0.11 0.34 0.03 -0.07 -0.32 -0.04 31 32 33 A A A Frequencies -- 1680.6765 1731.9557 3299.2153 Red. masses -- 1.2185 2.5161 1.0604 Frc consts -- 2.0279 4.4469 6.8007 IR Inten -- 0.0032 0.0000 19.0257 Raman Activ -- 18.7408 3.3254 0.0066 Depolar (P) -- 0.7470 0.7500 0.6004 Depolar (U) -- 0.8552 0.8571 0.7503 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.11 0.00 -0.26 3 6 0.01 -0.06 0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 4 1 -0.06 0.15 -0.32 0.03 -0.02 0.22 0.11 0.33 0.17 5 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 6 6 0.01 0.05 0.03 0.02 0.11 0.03 0.00 0.03 0.01 7 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.11 -0.32 0.16 8 1 0.07 -0.32 0.04 0.04 -0.32 0.06 -0.04 -0.01 -0.25 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 11 6 -0.01 -0.06 -0.04 -0.02 -0.11 -0.03 0.00 0.03 0.01 12 1 0.06 0.15 0.33 0.03 0.02 0.22 0.11 -0.32 0.17 13 1 -0.08 0.33 -0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.26 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.11 0.32 0.16 16 1 -0.07 -0.33 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 34 35 36 A A A Frequencies -- 3299.6948 3304.0150 3306.0570 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8395 6.8074 IR Inten -- 0.0027 0.0001 42.1322 Raman Activ -- 48.6653 149.1059 0.0008 Depolar (P) -- 0.7500 0.2685 0.3906 Depolar (U) -- 0.8571 0.4233 0.5618 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 4 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 5 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.05 0.02 -0.33 6 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 7 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 8 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.01 0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 1 -0.11 0.32 -0.17 0.10 -0.30 0.15 -0.11 0.31 -0.16 13 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.32 0.17 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.34 37 38 39 A A A Frequencies -- 3316.9025 3319.4810 3372.5197 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0508 7.0351 7.4694 IR Inten -- 26.5621 0.0001 6.2482 Raman Activ -- 0.0004 319.9796 0.0035 Depolar (P) -- 0.1037 0.1415 0.7291 Depolar (U) -- 0.1879 0.2480 0.8434 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 4 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 5 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 6 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 7 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 8 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 13 1 -0.04 -0.01 -0.21 0.04 0.02 0.26 0.06 0.03 0.36 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 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 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1525 3378.5045 3383.0245 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4940 7.4889 7.4996 IR Inten -- 0.0005 0.0008 43.2837 Raman Activ -- 124.8521 93.2044 0.0019 Depolar (P) -- 0.6434 0.7499 0.6996 Depolar (U) -- 0.7830 0.8571 0.8232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 4 1 0.10 0.29 0.14 0.09 0.27 0.13 -0.09 -0.27 -0.13 5 1 0.06 -0.03 0.36 0.05 -0.03 0.37 -0.06 0.03 -0.36 6 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 7 1 0.09 -0.28 0.13 -0.10 0.29 -0.14 -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 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.01 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.09 0.27 -0.13 0.10 -0.29 0.14 -0.09 0.27 -0.13 13 1 -0.06 -0.03 -0.34 0.06 0.03 0.38 -0.06 -0.03 -0.36 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.36 -0.05 0.02 -0.36 -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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.11444 447.40192 730.13761 X 0.99990 -0.00018 0.01381 Y 0.00018 1.00000 0.00000 Z -0.01381 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22033 0.19359 0.11863 Rotational constants (GHZ): 4.59088 4.03383 2.47178 1 imaginary frequencies ignored. Zero-point vibrational energy 400712.1 (Joules/Mol) 95.77249 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.81 603.16 607.25 715.25 (Kelvin) 759.83 827.04 1260.66 1261.37 1302.42 1308.79 1466.36 1564.15 1578.50 1593.35 1633.50 1636.40 1676.08 1758.20 1794.69 1823.17 1967.96 2002.18 2031.31 2035.07 2266.33 2310.56 2413.82 2416.33 2418.12 2491.89 4746.83 4747.52 4753.73 4756.67 4772.28 4775.99 4852.30 4860.40 4860.91 4867.41 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 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 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812931D-57 -57.089946 -131.454459 Total V=0 0.129328D+14 13.111693 30.190788 Vib (Bot) 0.216820D-69 -69.663901 -160.407059 Vib (Bot) 1 0.947989D+00 -0.023197 -0.053412 Vib (Bot) 2 0.451352D+00 -0.345485 -0.795509 Vib (Bot) 3 0.419103D+00 -0.377679 -0.869639 Vib (Bot) 4 0.415373D+00 -0.381562 -0.878579 Vib (Bot) 5 0.331451D+00 -0.479580 -1.104274 Vib (Bot) 6 0.303369D+00 -0.518029 -1.192807 Vib (Bot) 7 0.266470D+00 -0.574351 -1.322493 Vib (V=0) 0.344936D+01 0.537738 1.238188 Vib (V=0) 1 0.157177D+01 0.196388 0.452200 Vib (V=0) 2 0.117359D+01 0.069515 0.160064 Vib (V=0) 3 0.115242D+01 0.061609 0.141861 Vib (V=0) 4 0.115003D+01 0.060708 0.139785 Vib (V=0) 5 0.109988D+01 0.041347 0.095204 Vib (V=0) 6 0.108484D+01 0.035364 0.081428 Vib (V=0) 7 0.106657D+01 0.027991 0.064452 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128279D+06 5.108157 11.761967 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028616 -0.000023313 -0.000023948 2 1 -0.000000165 -0.000001431 0.000002134 3 6 -0.000006578 -0.000006440 0.000017329 4 1 0.000006957 -0.000007107 0.000002487 5 1 -0.000002223 -0.000001597 0.000005102 6 6 0.000007428 0.000013305 -0.000027817 7 1 0.000005966 -0.000013405 0.000007994 8 1 0.000016978 0.000032974 0.000019254 9 6 -0.000012929 -0.000033143 -0.000010338 10 1 -0.000002222 -0.000001249 -0.000005610 11 6 0.000015995 0.000028694 -0.000024804 12 1 0.000010238 -0.000009195 0.000005481 13 1 0.000003904 0.000020139 0.000012551 14 6 -0.000036922 -0.000010527 0.000004750 15 1 0.000009466 -0.000007299 -0.000004246 16 1 0.000012724 0.000019594 0.000019680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036922 RMS 0.000015805 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032852 RMS 0.000007713 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 --- -0.07966 0.00592 0.01025 0.01361 0.01614 Eigenvalues --- 0.01960 0.02028 0.02071 0.02662 0.02905 Eigenvalues --- 0.02913 0.03366 0.03816 0.04005 0.04202 Eigenvalues --- 0.05506 0.06536 0.07953 0.08049 0.08831 Eigenvalues --- 0.09568 0.10211 0.10501 0.10655 0.13931 Eigenvalues --- 0.14611 0.14833 0.21323 0.29659 0.30034 Eigenvalues --- 0.32454 0.38577 0.39002 0.39066 0.39253 Eigenvalues --- 0.39321 0.39467 0.39686 0.41967 0.44294 Eigenvalues --- 0.51345 0.54456 Eigenvectors required to have negative eigenvalues: R10 R11 R6 R7 A9 1 0.22816 0.22816 -0.22808 -0.22807 0.17243 A23 A16 A30 A10 A27 1 0.17242 -0.17238 -0.17238 -0.17133 -0.17133 Angle between quadratic step and forces= 66.41 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037010 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62534 -0.00002 0.00000 -0.00001 -0.00001 2.62534 R3 2.62532 0.00003 0.00000 0.00001 0.00001 2.62534 R4 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R5 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R6 4.52058 0.00001 0.00000 0.00012 0.00012 4.52070 R7 4.52059 0.00000 0.00000 0.00011 0.00011 4.52070 R8 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R9 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R10 4.52072 0.00000 0.00000 -0.00002 -0.00002 4.52070 R11 4.52073 0.00000 0.00000 -0.00003 -0.00003 4.52070 R12 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R13 2.62538 -0.00003 0.00000 -0.00004 -0.00004 2.62534 R14 2.62535 0.00002 0.00000 -0.00002 -0.00002 2.62534 R15 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R16 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R17 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R18 2.03003 0.00000 0.00000 -0.00001 -0.00001 2.03002 A1 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A2 2.06290 0.00000 0.00000 -0.00007 -0.00007 2.06283 A3 2.10300 0.00000 0.00000 0.00015 0.00015 2.10314 A4 2.07707 0.00000 0.00000 0.00001 0.00001 2.07707 A5 2.07477 0.00000 0.00000 -0.00003 -0.00003 2.07474 A6 1.57985 -0.00001 0.00000 -0.00031 -0.00031 1.57954 A7 1.98656 -0.00001 0.00000 -0.00005 -0.00005 1.98651 A8 1.49264 0.00001 0.00000 0.00033 0.00033 1.49297 A9 2.14077 0.00000 0.00000 0.00014 0.00014 2.14092 A10 0.99600 0.00001 0.00000 -0.00010 -0.00010 0.99590 A11 2.07726 0.00000 0.00000 -0.00018 -0.00018 2.07707 A12 2.07437 0.00001 0.00000 0.00037 0.00037 2.07474 A13 1.57911 -0.00001 0.00000 0.00042 0.00042 1.57954 A14 1.98672 -0.00001 0.00000 -0.00021 -0.00021 1.98651 A15 1.49322 0.00000 0.00000 -0.00025 -0.00025 1.49297 A16 2.14117 0.00000 0.00000 -0.00025 -0.00025 2.14092 A17 0.99574 0.00000 0.00000 0.00016 0.00016 0.99590 A18 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A19 2.06284 0.00001 0.00000 -0.00001 -0.00001 2.06283 A20 2.10309 0.00000 0.00000 0.00006 0.00006 2.10314 A21 1.57975 0.00001 0.00000 -0.00021 -0.00021 1.57954 A22 1.49294 -0.00001 0.00000 0.00003 0.00003 1.49297 A23 2.14078 -0.00001 0.00000 0.00014 0.00014 2.14092 A24 2.07703 0.00000 0.00000 0.00005 0.00005 2.07707 A25 2.07490 -0.00001 0.00000 -0.00016 -0.00016 2.07474 A26 1.98636 0.00001 0.00000 0.00015 0.00015 1.98651 A27 0.99600 0.00001 0.00000 -0.00010 -0.00010 0.99590 A28 1.57912 0.00000 0.00000 0.00042 0.00042 1.57954 A29 1.49351 -0.00001 0.00000 -0.00053 -0.00053 1.49297 A30 2.14115 0.00000 0.00000 -0.00024 -0.00024 2.14092 A31 2.07726 -0.00001 0.00000 -0.00018 -0.00018 2.07707 A32 2.07439 0.00001 0.00000 0.00035 0.00035 2.07474 A33 1.98656 0.00000 0.00000 -0.00005 -0.00005 1.98651 A34 0.99575 0.00000 0.00000 0.00015 0.00015 0.99590 D1 -0.31541 0.00000 0.00000 -0.00015 -0.00015 -0.31556 D2 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D3 1.17103 0.00001 0.00000 0.00005 0.00005 1.17108 D4 -3.10244 0.00000 0.00000 -0.00024 -0.00024 -3.10268 D5 0.62513 0.00000 0.00000 -0.00010 -0.00010 0.62503 D6 -1.61600 0.00001 0.00000 -0.00004 -0.00004 -1.61604 D7 0.31580 0.00001 0.00000 -0.00024 -0.00024 0.31556 D8 2.87139 0.00000 0.00000 -0.00036 -0.00036 2.87103 D9 -1.17088 0.00000 0.00000 -0.00020 -0.00020 -1.17108 D10 3.10282 0.00001 0.00000 -0.00014 -0.00014 3.10268 D11 -0.62477 0.00000 0.00000 -0.00026 -0.00026 -0.62503 D12 1.61614 0.00001 0.00000 -0.00010 -0.00010 1.61604 D13 -1.87369 0.00001 0.00000 0.00007 0.00007 -1.87362 D14 1.82495 0.00001 0.00000 0.00019 0.00019 1.82514 D15 0.07153 0.00000 0.00000 -0.00029 -0.00029 0.07124 D16 2.02897 0.00000 0.00000 0.00044 0.00044 2.02941 D17 -2.17624 0.00000 0.00000 0.00046 0.00046 -2.17578 D18 -0.15984 0.00001 0.00000 0.00066 0.00066 -0.15918 D19 2.02905 0.00000 0.00000 0.00035 0.00035 2.02941 D20 -2.17620 0.00000 0.00000 0.00042 0.00042 -2.17578 D21 -0.15984 0.00001 0.00000 0.00066 0.00066 -0.15918 D22 1.87355 0.00000 0.00000 0.00008 0.00008 1.87362 D23 -1.82510 -0.00001 0.00000 -0.00004 -0.00004 -1.82514 D24 -0.07057 -0.00001 0.00000 -0.00067 -0.00067 -0.07124 D25 -2.03021 0.00001 0.00000 0.00081 0.00081 -2.02941 D26 2.17476 0.00001 0.00000 0.00102 0.00102 2.17578 D27 0.15769 0.00002 0.00000 0.00150 0.00150 0.15918 D28 -2.03023 0.00000 0.00000 0.00083 0.00083 -2.02941 D29 2.17475 0.00001 0.00000 0.00103 0.00103 2.17578 D30 0.15768 0.00002 0.00000 0.00150 0.00150 0.15918 D31 1.17118 0.00001 0.00000 -0.00010 -0.00010 1.17108 D32 -0.31555 0.00001 0.00000 -0.00001 -0.00001 -0.31556 D33 -2.87089 0.00000 0.00000 -0.00014 -0.00014 -2.87103 D34 -1.61586 0.00000 0.00000 -0.00018 -0.00018 -1.61604 D35 -3.10259 0.00000 0.00000 -0.00009 -0.00009 -3.10268 D36 0.62525 0.00000 0.00000 -0.00022 -0.00022 0.62503 D37 -1.17099 0.00001 0.00000 -0.00009 -0.00009 -1.17108 D38 0.31602 0.00000 0.00000 -0.00046 -0.00046 0.31556 D39 2.87129 0.00000 0.00000 -0.00026 -0.00026 2.87103 D40 1.61605 0.00001 0.00000 -0.00001 -0.00001 1.61604 D41 3.10306 0.00000 0.00000 -0.00038 -0.00038 3.10268 D42 -0.62486 0.00000 0.00000 -0.00018 -0.00018 -0.62503 D43 0.07153 0.00000 0.00000 -0.00029 -0.00029 0.07124 D44 -1.87366 0.00000 0.00000 0.00004 0.00004 -1.87362 D45 1.82520 -0.00001 0.00000 -0.00006 -0.00006 1.82514 D46 -0.07057 -0.00001 0.00000 -0.00067 -0.00067 -0.07124 D47 1.87356 0.00000 0.00000 0.00006 0.00006 1.87362 D48 -1.82534 0.00000 0.00000 0.00020 0.00020 -1.82514 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001353 0.001800 YES RMS Displacement 0.000370 0.001200 YES Predicted change in Energy=-5.628890D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R6 R(3,13) 2.3922 -DE/DX = 0.0 ! ! R7 R(5,11) 2.3922 -DE/DX = 0.0 ! ! R8 R(6,7) 1.076 -DE/DX = 0.0 ! ! R9 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R10 R(6,16) 2.3923 -DE/DX = 0.0 ! ! R11 R(8,14) 2.3923 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R13 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R14 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R15 R(11,12) 1.076 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R17 R(14,15) 1.076 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1935 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1956 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4928 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0071 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8758 -DE/DX = 0.0 ! ! A6 A(1,3,13) 90.5187 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8216 -DE/DX = 0.0 ! ! A8 A(4,3,13) 85.5222 -DE/DX = 0.0 ! ! A9 A(5,3,13) 122.6573 -DE/DX = 0.0 ! ! A10 A(3,5,11) 57.0665 -DE/DX = 0.0 ! ! A11 A(1,6,7) 119.0182 -DE/DX = 0.0 ! ! A12 A(1,6,8) 118.8529 -DE/DX = 0.0 ! ! A13 A(1,6,16) 90.4764 -DE/DX = 0.0 ! ! A14 A(7,6,8) 113.8309 -DE/DX = 0.0 ! ! A15 A(7,6,16) 85.5553 -DE/DX = 0.0 ! ! A16 A(8,6,16) 122.68 -DE/DX = 0.0 ! ! A17 A(6,8,14) 57.0517 -DE/DX = 0.0 ! ! A18 A(10,9,11) 118.1923 -DE/DX = 0.0 ! ! A19 A(10,9,14) 118.192 -DE/DX = 0.0 ! ! A20 A(11,9,14) 120.498 -DE/DX = 0.0 ! ! A21 A(5,11,9) 90.5128 -DE/DX = 0.0 ! ! A22 A(5,11,12) 85.5394 -DE/DX = 0.0 ! ! A23 A(5,11,13) 122.6574 -DE/DX = 0.0 ! ! A24 A(9,11,12) 119.0048 -DE/DX = 0.0 ! ! A25 A(9,11,13) 118.8832 -DE/DX = 0.0 ! ! A26 A(12,11,13) 113.8099 -DE/DX = 0.0 ! ! A27 A(3,13,11) 57.0667 -DE/DX = 0.0 ! ! A28 A(8,14,9) 90.4768 -DE/DX = 0.0 ! ! A29 A(8,14,15) 85.5716 -DE/DX = 0.0 ! ! A30 A(8,14,16) 122.6791 -DE/DX = 0.0 ! ! A31 A(9,14,15) 119.0181 -DE/DX = 0.0 ! ! A32 A(9,14,16) 118.8539 -DE/DX = 0.0 ! ! A33 A(15,14,16) 113.8216 -DE/DX = 0.0 ! ! A34 A(6,16,14) 57.0521 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0719 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4978 -DE/DX = 0.0 ! ! D3 D(2,1,3,13) 67.0949 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7569 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8172 -DE/DX = 0.0 ! ! D6 D(6,1,3,13) -92.5901 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 18.0942 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 164.5185 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -67.0866 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 177.7787 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -35.7969 -DE/DX = 0.0 ! ! D12 D(3,1,6,16) 92.5979 -DE/DX = 0.0 ! ! D13 D(1,3,5,11) -107.3547 -DE/DX = 0.0 ! ! D14 D(4,3,5,11) 104.5619 -DE/DX = 0.0 ! ! D15 D(13,3,5,11) 4.0985 -DE/DX = 0.0 ! ! D16 D(1,3,13,11) 116.2513 -DE/DX = 0.0 ! ! D17 D(4,3,13,11) -124.6894 -DE/DX = 0.0 ! ! D18 D(5,3,13,11) -9.1581 -DE/DX = 0.0 ! ! D19 D(3,5,11,9) 116.2562 -DE/DX = 0.0 ! ! D20 D(3,5,11,12) -124.6869 -DE/DX = 0.0 ! ! D21 D(3,5,11,13) -9.1581 -DE/DX = 0.0 ! ! D22 D(1,6,8,14) 107.3465 -DE/DX = 0.0 ! ! D23 D(7,6,8,14) -104.5703 -DE/DX = 0.0 ! ! D24 D(16,6,8,14) -4.0436 -DE/DX = 0.0 ! ! D25 D(1,6,16,14) -116.3225 -DE/DX = 0.0 ! ! D26 D(7,6,16,14) 124.6047 -DE/DX = 0.0 ! ! D27 D(8,6,16,14) 9.0348 -DE/DX = 0.0 ! ! D28 D(6,8,14,9) -116.3237 -DE/DX = 0.0 ! ! D29 D(6,8,14,15) 124.6041 -DE/DX = 0.0 ! ! D30 D(6,8,14,16) 9.0347 -DE/DX = 0.0 ! ! D31 D(10,9,11,5) 67.1034 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -18.0798 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -164.49 -DE/DX = 0.0 ! ! D34 D(14,9,11,5) -92.5821 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.7654 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 35.8245 -DE/DX = 0.0 ! ! D37 D(10,9,14,8) -67.0927 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 18.1069 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 164.5128 -DE/DX = 0.0 ! ! D40 D(11,9,14,8) 92.5929 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 177.7925 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -35.8016 -DE/DX = 0.0 ! ! D43 D(5,11,13,3) 4.0986 -DE/DX = 0.0 ! ! D44 D(9,11,13,3) -107.353 -DE/DX = 0.0 ! ! D45 D(12,11,13,3) 104.576 -DE/DX = 0.0 ! ! D46 D(8,14,16,6) -4.0435 -DE/DX = 0.0 ! ! D47 D(9,14,16,6) 107.3472 -DE/DX = 0.0 ! ! D48 D(15,14,16,6) -104.5843 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RHF|3-21G|C6H10|JRH111|25-Oct-2013 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ja keHooton_OptFreq_TSBerny_once_NoEigen_HF321G||0,1|C,0.8178250922,-1.78 34628745,1.8966310392|H,-0.1015543937,-1.6337354416,2.4349347744|C,0.8 184787065,-2.6799267935,0.8352986814|H,0.0232720663,-3.400939729,0.760 8303034|H,1.7591686828,-3.0304305634,0.4528779649|C,1.8036183046,-0.80 97754605,1.9975795759|H,1.7599221769,-0.1049901567,2.8094401924|H,2.80 27730169,-1.0492003524,1.6839617964|C,1.3596579321,-0.5019710134,-0.62 39201898|H,2.2791826938,-0.6513187307,-1.162084349|C,0.3741914578,-1.4 759842023,-0.7253107786|H,0.4186355477,-2.180603116,-1.5372833821|H,-0 .6253751922,-1.2373459931,-0.4124249875|C,1.3585688311,0.3943142737,0. 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B. White Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 25 13:34:58 2013.