Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7552. 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 02-Feb-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\a)\chairguesspartbTS.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.34284 -0.90954 0.65602 H 0.24306 -1.80462 0.76815 C -0.32974 -0.27631 -0.57966 H 0.24377 -0.66207 -1.39937 H -0.89548 0.6206 -0.74979 C -1.06254 -0.46332 1.75647 H -1.66488 0.42424 1.70305 H -1.03912 -0.98948 2.69043 C 0.59185 1.55921 1.01678 H -0.01089 2.44431 0.91529 C 0.5964 0.91511 2.2469 H 0.01994 1.28314 3.07268 H 1.1793 0.0273 2.40646 C 1.3142 1.13586 -0.09094 H 1.93296 0.25907 -0.04818 H 1.27657 1.6696 -1.02012 Add virtual bond connecting atoms C11 and C6 Dist= 4.18D+00. Add virtual bond connecting atoms H12 and H7 Dist= 4.41D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.20D+00. Add virtual bond connecting atoms C14 and H5 Dist= 4.46D+00. Add virtual bond connecting atoms H15 and H4 Dist= 4.44D+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) 1.3885 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0722 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.074 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2216 calculate D2E/DX2 analytically ! ! R7 R(4,15) 2.3511 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.3627 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0722 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.2119 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.335 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3885 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3885 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0722 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.074 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0722 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8473 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8473 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 124.3054 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.4197 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.1212 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 95.8026 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 90.0615 calculate D2E/DX2 analytically ! ! A9 A(3,4,15) 78.6948 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.1212 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 121.4197 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 89.2695 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 85.2192 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 95.5259 calculate D2E/DX2 analytically ! ! A16 A(6,7,12) 82.5378 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 117.8473 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 117.8473 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 124.3054 calculate D2E/DX2 analytically ! ! A20 A(6,11,9) 95.1745 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 88.9365 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 85.6896 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 121.4197 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 121.1212 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A26 A(7,12,11) 79.0428 calculate D2E/DX2 analytically ! ! A27 A(3,14,9) 89.1028 calculate D2E/DX2 analytically ! ! A28 A(3,14,15) 85.19 calculate D2E/DX2 analytically ! ! A29 A(3,14,16) 95.7286 calculate D2E/DX2 analytically ! ! A30 A(5,14,9) 78.6043 calculate D2E/DX2 analytically ! ! A31 A(5,14,15) 111.8321 calculate D2E/DX2 analytically ! ! A32 A(5,14,16) 80.4497 calculate D2E/DX2 analytically ! ! A33 A(9,14,15) 121.1212 calculate D2E/DX2 analytically ! ! A34 A(9,14,16) 121.4197 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! A36 A(4,15,14) 83.2832 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 180.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -93.6317 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 86.3683 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 96.0307 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 180.0 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -83.9693 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,15) -74.4883 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,15) 105.5117 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,15) 22.3535 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,9) -54.7432 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,15) 66.593 calculate D2E/DX2 analytically ! ! D18 D(1,3,14,16) -176.2374 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,9) -176.3506 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) -55.0145 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) 62.1551 calculate D2E/DX2 analytically ! ! D22 D(3,4,15,14) -52.3875 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,12) -108.9898 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,12) 71.0102 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,12) -22.7419 calculate D2E/DX2 analytically ! ! D26 D(1,6,11,9) 56.4632 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,12) 177.9193 calculate D2E/DX2 analytically ! ! D28 D(1,6,11,13) -64.4415 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,9) -64.8532 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,12) 56.6029 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,13) 174.2421 calculate D2E/DX2 analytically ! ! D32 D(8,6,11,9) 177.9664 calculate D2E/DX2 analytically ! ! D33 D(8,6,11,12) -60.5775 calculate D2E/DX2 analytically ! ! D34 D(8,6,11,13) 57.0617 calculate D2E/DX2 analytically ! ! D35 D(6,7,12,11) 54.0447 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,6) 91.9187 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,12) 0.0 calculate D2E/DX2 analytically ! ! D38 D(10,9,11,13) 180.0 calculate D2E/DX2 analytically ! ! D39 D(14,9,11,6) -88.0813 calculate D2E/DX2 analytically ! ! D40 D(14,9,11,12) 180.0 calculate D2E/DX2 analytically ! ! D41 D(14,9,11,13) 0.0 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,3) -96.1663 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,5) -71.2489 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,15) -180.0 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,16) 0.0 calculate D2E/DX2 analytically ! ! D46 D(11,9,14,3) 83.8337 calculate D2E/DX2 analytically ! ! D47 D(11,9,14,5) 108.7511 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,15) 0.0 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,16) 180.0 calculate D2E/DX2 analytically ! ! D50 D(6,11,12,7) -22.9402 calculate D2E/DX2 analytically ! ! D51 D(9,11,12,7) 72.4744 calculate D2E/DX2 analytically ! ! D52 D(13,11,12,7) -107.5256 calculate D2E/DX2 analytically ! ! D53 D(3,14,15,4) 22.1002 calculate D2E/DX2 analytically ! ! D54 D(5,14,15,4) 18.522 calculate D2E/DX2 analytically ! ! D55 D(9,14,15,4) 108.1345 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,4) -71.8655 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 -0.342839 -0.909544 0.656023 2 1 0 0.243062 -1.804618 0.768154 3 6 0 -0.329738 -0.276306 -0.579657 4 1 0 0.243774 -0.662075 -1.399372 5 1 0 -0.895475 0.620599 -0.749785 6 6 0 -1.062536 -0.463322 1.756472 7 1 0 -1.664882 0.424240 1.703049 8 1 0 -1.039117 -0.989480 2.690430 9 6 0 0.591848 1.559205 1.016781 10 1 0 -0.010891 2.444313 0.915295 11 6 0 0.596402 0.915110 2.246898 12 1 0 0.019942 1.283141 3.072679 13 1 0 1.179299 0.027297 2.406458 14 6 0 1.314199 1.135859 -0.090944 15 1 0 1.932955 0.259074 -0.048175 16 1 0 1.276571 1.669600 -1.020122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075644 0.000000 3 C 1.388549 2.116704 0.000000 4 H 2.151745 2.450220 1.072226 0.000000 5 H 2.150126 3.079300 1.073983 1.834422 0.000000 6 C 1.388549 2.116704 2.455497 3.421302 2.735712 7 H 2.150126 3.079300 2.735712 3.801062 2.578166 8 H 2.151745 2.450220 3.421302 4.298778 3.801062 9 C 2.664303 3.390984 2.601353 3.300460 2.492763 10 H 3.380203 4.259056 3.120627 3.882291 2.623150 11 C 2.596617 3.115840 3.204157 3.988377 3.360438 12 H 3.283247 3.859388 3.986692 4.881927 3.985999 13 H 2.501719 2.629923 3.359502 3.979294 3.823423 14 C 2.736313 3.245272 2.221616 2.467865 2.362673 15 H 2.653451 2.789437 2.385138 2.351080 2.936490 16 H 3.476196 4.041815 2.561404 2.578218 2.427194 6 7 8 9 10 6 C 0.000000 7 H 1.073983 0.000000 8 H 1.072226 1.834422 0.000000 9 C 2.715649 2.617621 3.457881 0.000000 10 H 3.204353 2.727075 3.999911 1.075644 0.000000 11 C 2.211938 2.377000 2.549334 1.388549 2.116704 12 H 2.440143 2.335001 2.536243 2.151745 2.450220 13 H 2.385166 2.956639 2.456796 2.150126 3.079300 14 C 3.408694 3.549611 4.217962 1.388549 2.116704 15 H 3.570935 4.004809 4.229901 2.150126 3.079300 16 H 4.210731 4.197467 5.118722 2.151745 2.450220 11 12 13 14 15 11 C 0.000000 12 H 1.072226 0.000000 13 H 1.073983 1.834422 0.000000 14 C 2.455497 3.421302 2.735712 0.000000 15 H 2.735712 3.801062 2.578166 1.073983 0.000000 16 H 3.421302 4.298778 3.801062 1.072226 1.834422 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.941563 0.886087 0.332557 2 1 0 1.196547 1.150851 1.343444 3 6 0 -0.097734 1.576836 -0.276372 4 1 0 -0.632595 2.350086 0.239066 5 1 0 -0.396149 1.355396 -1.284020 6 6 0 1.673348 -0.123967 -0.277645 7 1 0 1.463412 -0.430375 -1.285356 8 1 0 2.467994 -0.627468 0.236837 9 6 0 -0.932494 -0.886254 -0.334698 10 1 0 -1.165802 -1.151415 -1.350704 11 6 0 0.099991 -1.570057 0.293358 12 1 0 0.650593 -2.338475 -0.212646 13 1 0 0.377111 -1.347885 1.306909 14 6 0 -1.683609 0.117335 0.262549 15 1 0 -1.495592 0.423803 1.274561 16 1 0 -2.471911 0.615599 -0.266582 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5149806 3.9271945 2.4436800 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 230.4470113722 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= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724601. 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) = -231.576640943 A.U. after 13 cycles NFock= 13 Conv=0.54D-08 -V/T= 2.0018 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 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=4700915. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 5.87D-02 9.66D-02. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.07D-03 2.03D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.14D-05 1.64D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.05D-07 8.03D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.26D-09 5.93D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 8.06D-12 5.11D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 3.34D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 298 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 -- -11.17556 -11.17463 -11.16733 -11.16594 -11.15591 Alpha occ. eigenvalues -- -11.15544 -1.09659 -1.02891 -0.95097 -0.87302 Alpha occ. eigenvalues -- -0.76279 -0.75362 -0.65503 -0.63970 -0.61473 Alpha occ. eigenvalues -- -0.58163 -0.54016 -0.51967 -0.50371 -0.49909 Alpha occ. eigenvalues -- -0.47835 -0.29923 -0.27574 Alpha virt. eigenvalues -- 0.13088 0.18994 0.26974 0.27813 0.28318 Alpha virt. eigenvalues -- 0.29528 0.33171 0.34500 0.36888 0.37339 Alpha virt. eigenvalues -- 0.38601 0.39113 0.42209 0.52872 0.55649 Alpha virt. eigenvalues -- 0.57829 0.60520 0.88548 0.89259 0.91896 Alpha virt. eigenvalues -- 0.94070 0.97084 1.00688 1.03541 1.05391 Alpha virt. eigenvalues -- 1.05982 1.08649 1.11782 1.15678 1.18341 Alpha virt. eigenvalues -- 1.22177 1.29249 1.31154 1.31957 1.34673 Alpha virt. eigenvalues -- 1.36028 1.37122 1.41744 1.42227 1.42940 Alpha virt. eigenvalues -- 1.48745 1.55899 1.61525 1.63943 1.72260 Alpha virt. eigenvalues -- 1.77218 1.82781 2.13314 2.16084 2.26960 Alpha virt. eigenvalues -- 2.73354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.323133 0.404639 0.458420 -0.046644 -0.050896 0.448751 2 H 0.404639 0.454386 -0.037979 -0.001328 0.001845 -0.039273 3 C 0.458420 -0.037979 5.359970 0.392885 0.401895 -0.093326 4 H -0.046644 -0.001328 0.392885 0.457143 -0.020601 0.002357 5 H -0.050896 0.001845 0.401895 -0.020601 0.459676 0.001680 6 C 0.448751 -0.039273 -0.093326 0.002357 0.001680 5.339696 7 H -0.049748 0.001827 0.001747 0.000005 0.001365 0.398484 8 H -0.046543 -0.001267 0.002337 -0.000045 0.000008 0.390964 9 C -0.077999 0.000570 -0.059075 0.000796 -0.006863 -0.042283 10 H 0.000604 0.000003 0.000328 -0.000009 0.000525 0.000262 11 C -0.060020 0.000289 -0.020039 0.000154 0.000605 0.050927 12 H 0.000788 -0.000009 0.000161 0.000000 -0.000005 -0.006760 13 H -0.006285 0.000534 0.000618 -0.000004 0.000022 -0.015093 14 C -0.039846 0.000306 0.047040 -0.005801 -0.015700 -0.010481 15 H -0.003541 0.000495 -0.013224 -0.000907 0.001045 0.000284 16 H 0.000834 -0.000005 -0.004193 -0.000423 -0.000477 0.000030 7 8 9 10 11 12 1 C -0.049748 -0.046543 -0.077999 0.000604 -0.060020 0.000788 2 H 0.001827 -0.001267 0.000570 0.000003 0.000289 -0.000009 3 C 0.001747 0.002337 -0.059075 0.000328 -0.020039 0.000161 4 H 0.000005 -0.000045 0.000796 -0.000009 0.000154 0.000000 5 H 0.001365 0.000008 -0.006863 0.000525 0.000605 -0.000005 6 C 0.398484 0.390964 -0.042283 0.000262 0.050927 -0.006760 7 H 0.453828 -0.020633 -0.004047 0.000586 -0.014356 -0.000940 8 H -0.020633 0.454425 0.000878 -0.000005 -0.004331 -0.000504 9 C -0.004047 0.000878 5.325876 0.404492 0.454550 -0.046687 10 H 0.000586 -0.000005 0.404492 0.454525 -0.038313 -0.001304 11 C -0.014356 -0.004331 0.454550 -0.038313 5.363555 0.392729 12 H -0.000940 -0.000504 -0.046687 -0.001304 0.392729 0.456644 13 H 0.001069 -0.000414 -0.050598 0.001847 0.400995 -0.020404 14 C 0.000300 0.000030 0.453076 -0.039057 -0.093277 0.002355 15 H 0.000014 0.000000 -0.049898 0.001829 0.001715 0.000004 16 H 0.000000 0.000000 -0.046762 -0.001269 0.002339 -0.000045 13 14 15 16 1 C -0.006285 -0.039846 -0.003541 0.000834 2 H 0.000534 0.000306 0.000495 -0.000005 3 C 0.000618 0.047040 -0.013224 -0.004193 4 H -0.000004 -0.005801 -0.000907 -0.000423 5 H 0.000022 -0.015700 0.001045 -0.000477 6 C -0.015093 -0.010481 0.000284 0.000030 7 H 0.001069 0.000300 0.000014 0.000000 8 H -0.000414 0.000030 0.000000 0.000000 9 C -0.050598 0.453076 -0.049898 -0.046762 10 H 0.001847 -0.039057 0.001829 -0.001269 11 C 0.400995 -0.093277 0.001715 0.002339 12 H -0.020404 0.002355 0.000004 -0.000045 13 H 0.458270 0.001637 0.001372 0.000009 14 C 0.001637 5.335066 0.398418 0.391239 15 H 0.001372 0.398418 0.452992 -0.020654 16 H 0.000009 0.391239 -0.020654 0.455374 Mulliken charges: 1 1 C -0.255646 2 H 0.214969 3 C -0.437564 4 H 0.222421 5 H 0.225875 6 C -0.426218 7 H 0.230498 8 H 0.225100 9 C -0.256025 10 H 0.214957 11 C -0.437523 12 H 0.223976 13 H 0.226425 14 C -0.425304 15 H 0.230056 16 H 0.224003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040677 3 C 0.010733 6 C 0.029380 9 C -0.041068 11 C 0.012878 14 C 0.028755 APT charges: 1 1 C -0.512328 2 H 0.471708 3 C -0.840574 4 H 0.504901 5 H 0.331351 6 C -0.824665 7 H 0.337774 8 H 0.530231 9 C -0.508345 10 H 0.468908 11 C -0.836803 12 H 0.501427 13 H 0.334879 14 C -0.829352 15 H 0.341291 16 H 0.529596 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040619 3 C -0.004321 6 C 0.043339 9 C -0.039437 11 C -0.000497 14 C 0.041536 Electronic spatial extent (au): = 574.8571 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0176 Y= -0.0300 Z= 0.0060 Tot= 0.0353 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9844 YY= -41.4308 ZZ= -36.7568 XY= -5.7348 XZ= 1.9764 YZ= 2.2951 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5937 YY= -2.0402 ZZ= 2.6339 XY= -5.7348 XZ= 1.9764 YZ= 2.2951 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1160 YYY= -0.0171 ZZZ= 0.0494 XYY= 0.0785 XXY= 0.0101 XXZ= 0.0403 XZZ= -0.0685 YZZ= -0.0504 YYZ= 0.1003 XYZ= 0.0627 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.5178 YYYY= -342.5574 ZZZZ= -90.7573 XXXY= -25.2111 XXXZ= 12.3868 YYYX= -23.6584 YYYZ= 12.5839 ZZZX= 4.0393 ZZZY= 4.8336 XXYY= -121.0165 XXZZ= -75.7202 YYZZ= -70.7190 XXYZ= 2.8712 YYXZ= 2.4965 ZZXY= -2.7737 N-N= 2.304470113722D+02 E-N=-9.990614855747D+02 KE= 2.311496593132D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 76.880 -6.101 70.070 -0.516 0.300 47.753 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 -0.048397830 -0.030118057 -0.023194493 2 1 0.000859140 0.000293852 0.000520616 3 6 0.023777139 0.012145044 0.023799389 4 1 -0.008337708 -0.005512365 -0.002788555 5 1 -0.012660286 -0.013815296 -0.006297828 6 6 0.039236474 0.020646923 -0.009794611 7 1 -0.012646247 -0.012682958 -0.004108290 8 1 -0.005188030 -0.003445241 -0.002080375 9 6 0.050378570 0.031307122 0.019961820 10 1 -0.000909929 -0.000288909 -0.000470793 11 6 -0.025972610 -0.013180117 -0.022888960 12 1 0.009167037 0.006272281 0.003153000 13 1 0.011777300 0.013134911 0.005973781 14 6 -0.037840776 -0.020443031 0.012126626 15 1 0.012030851 0.012493018 0.004123889 16 1 0.004726905 0.003192822 0.001964783 ------------------------------------------------------------------- Cartesian Forces: Max 0.050378570 RMS 0.018331485 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019529131 RMS 0.005851370 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 --- -0.04776 0.00679 0.00784 0.01181 0.01255 Eigenvalues --- 0.01424 0.01557 0.01651 0.01971 0.02316 Eigenvalues --- 0.02426 0.02618 0.03002 0.03209 0.04081 Eigenvalues --- 0.05310 0.05580 0.06141 0.06633 0.06764 Eigenvalues --- 0.06961 0.07563 0.08061 0.10636 0.13807 Eigenvalues --- 0.14781 0.14992 0.15808 0.31236 0.33146 Eigenvalues --- 0.34492 0.35102 0.36107 0.37480 0.38862 Eigenvalues --- 0.39003 0.39804 0.40376 0.40380 0.42313 Eigenvalues --- 0.48689 0.53638 Eigenvectors required to have negative eigenvalues: R11 R6 D14 D23 D40 1 -0.46775 0.41472 -0.18439 -0.17561 -0.17066 D4 D37 D55 D1 D52 1 -0.16862 -0.16097 -0.15355 -0.15015 -0.13619 RFO step: Lambda0=2.751689515D-06 Lambda=-3.43195992D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.894 Iteration 1 RMS(Cart)= 0.04061108 RMS(Int)= 0.00237063 Iteration 2 RMS(Cart)= 0.00166095 RMS(Int)= 0.00161437 Iteration 3 RMS(Cart)= 0.00000320 RMS(Int)= 0.00161436 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00161436 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03267 0.00028 0.00000 -0.00060 -0.00060 2.03207 R2 2.62398 -0.01953 0.00000 -0.02437 -0.02442 2.59955 R3 2.62398 -0.01380 0.00000 -0.01939 -0.01953 2.60444 R4 2.02621 -0.00300 0.00000 -0.00332 -0.00333 2.02288 R5 2.02953 -0.00369 0.00000 -0.00816 -0.00811 2.02142 R6 4.19825 0.00681 0.00000 -0.03509 -0.03364 4.16460 R7 4.44290 0.00944 0.00000 0.12348 0.12250 4.56539 R8 4.46481 0.00679 0.00000 0.08288 0.08251 4.54732 R9 2.02953 -0.00321 0.00000 -0.00831 -0.00816 2.02137 R10 2.02621 -0.00023 0.00000 0.00087 0.00087 2.02709 R11 4.17996 0.01116 0.00000 -0.01931 -0.01832 4.16164 R12 4.41251 0.00986 0.00000 0.13331 0.13225 4.54476 R13 2.03267 0.00032 0.00000 -0.00041 -0.00041 2.03226 R14 2.62398 -0.01815 0.00000 -0.02498 -0.02492 2.59905 R15 2.62398 -0.01549 0.00000 -0.02109 -0.02094 2.60304 R16 2.02621 -0.00339 0.00000 -0.00369 -0.00366 2.02255 R17 2.02953 -0.00358 0.00000 -0.00565 -0.00565 2.02388 R18 2.02953 -0.00262 0.00000 -0.00827 -0.00806 2.02148 R19 2.02621 -0.00028 0.00000 0.00091 0.00091 2.02712 A1 2.05682 0.00263 0.00000 0.01498 0.01427 2.07109 A2 2.05682 0.00219 0.00000 0.00750 0.00691 2.06374 A3 2.16954 -0.00481 0.00000 -0.02249 -0.02725 2.14229 A4 2.11917 -0.00256 0.00000 -0.00966 -0.01219 2.10698 A5 2.11396 0.00194 0.00000 0.00613 0.00127 2.11524 A6 1.67207 0.00247 0.00000 0.03116 0.03236 1.70443 A7 2.05005 0.00061 0.00000 0.00353 -0.00051 2.04954 A8 1.57187 0.00279 0.00000 0.04756 0.04750 1.61937 A9 1.37348 -0.00143 0.00000 -0.04065 -0.04016 1.33333 A10 2.11396 0.00330 0.00000 0.01558 0.00980 2.12376 A11 2.11917 -0.00213 0.00000 -0.00620 -0.01014 2.10904 A12 1.55805 0.00945 0.00000 0.08767 0.08824 1.64628 A13 2.05005 -0.00117 0.00000 -0.00938 -0.01191 2.03814 A14 1.48736 -0.00214 0.00000 0.02944 0.02921 1.51657 A15 1.66724 0.00176 0.00000 0.02740 0.02703 1.69427 A16 1.44056 0.00355 0.00000 -0.02056 -0.02048 1.42007 A17 2.05682 0.00231 0.00000 0.01536 0.01477 2.07159 A18 2.05682 0.00199 0.00000 0.00621 0.00577 2.06260 A19 2.16954 -0.00430 0.00000 -0.02158 -0.02593 2.14361 A20 1.66111 0.00026 0.00000 0.02637 0.02756 1.68867 A21 1.55223 0.00332 0.00000 0.05262 0.05255 1.60478 A22 1.49557 0.00445 0.00000 0.06472 0.06461 1.56018 A23 2.11917 -0.00222 0.00000 -0.00609 -0.00864 2.11053 A24 2.11396 0.00182 0.00000 0.00341 -0.00111 2.11286 A25 2.05005 0.00040 0.00000 0.00268 -0.00220 2.04785 A26 1.37956 -0.00165 0.00000 -0.04272 -0.04218 1.33738 A27 1.55514 0.00835 0.00000 0.08325 0.08369 1.63882 A28 1.48685 -0.00011 0.00000 0.03440 0.03401 1.52086 A29 1.67078 0.00014 0.00000 0.01827 0.01817 1.68895 A30 1.37190 0.00713 0.00000 0.07462 0.07572 1.44762 A31 1.95184 -0.00178 0.00000 0.02640 0.02528 1.97711 A32 1.40411 0.00110 0.00000 0.02487 0.02564 1.42975 A33 2.11396 0.00411 0.00000 0.01888 0.01343 2.12739 A34 2.11917 -0.00316 0.00000 -0.00961 -0.01261 2.10656 A35 2.05005 -0.00094 0.00000 -0.00926 -0.01159 2.03846 A36 1.45357 0.00117 0.00000 -0.02863 -0.02822 1.42535 D1 0.00000 0.00236 0.00000 0.07352 0.07404 0.07404 D2 3.14159 -0.00494 0.00000 -0.09174 -0.09199 3.04960 D3 -1.63418 -0.00210 0.00000 -0.00053 0.00012 -1.63407 D4 -3.14159 -0.00752 0.00000 -0.04738 -0.04628 3.09531 D5 0.00000 -0.01483 0.00000 -0.21263 -0.21232 -0.21232 D6 1.50741 -0.01198 0.00000 -0.12142 -0.12021 1.38720 D7 3.14159 0.00242 0.00000 0.06533 0.06639 -3.07520 D8 0.00000 -0.00831 0.00000 -0.10685 -0.10656 -0.10656 D9 1.67605 -0.00056 0.00000 -0.02129 -0.02166 1.65439 D10 0.00000 0.01231 0.00000 0.18622 0.18623 0.18623 D11 3.14159 0.00157 0.00000 0.01405 0.01328 -3.12831 D12 -1.46554 0.00932 0.00000 0.09960 0.09818 -1.36736 D13 -1.30007 -0.00601 0.00000 -0.07169 -0.07215 -1.37221 D14 1.84153 0.00104 0.00000 0.08775 0.08782 1.92935 D15 0.39014 -0.00158 0.00000 -0.00656 -0.00644 0.38370 D16 -0.95545 -0.00431 0.00000 -0.01664 -0.01571 -0.97115 D17 1.16227 -0.00108 0.00000 -0.00903 -0.00782 1.15445 D18 -3.07592 -0.00204 0.00000 -0.01675 -0.01682 -3.09274 D19 -3.07790 -0.00223 0.00000 -0.01460 -0.01395 -3.09185 D20 -0.96018 0.00101 0.00000 -0.00700 -0.00606 -0.96624 D21 1.08481 0.00004 0.00000 -0.01471 -0.01506 1.06975 D22 -0.91433 0.00139 0.00000 0.02195 0.02199 -0.89235 D23 -1.90223 -0.00714 0.00000 -0.10766 -0.10909 -2.01132 D24 1.23936 0.00318 0.00000 0.05793 0.05719 1.29655 D25 -0.39692 0.00225 0.00000 0.01138 0.01168 -0.38525 D26 0.98547 0.00279 0.00000 0.00655 0.00508 0.99055 D27 3.10528 0.00088 0.00000 0.00630 0.00505 3.11033 D28 -1.12472 0.00070 0.00000 0.00009 -0.00037 -1.12509 D29 -1.13190 0.00032 0.00000 0.00208 0.00083 -1.13107 D30 0.98791 -0.00159 0.00000 0.00184 0.00081 0.98871 D31 3.04110 -0.00176 0.00000 -0.00437 -0.00462 3.03648 D32 3.10610 0.00172 0.00000 0.01079 0.01080 3.11690 D33 -1.05728 -0.00019 0.00000 0.01055 0.01078 -1.04650 D34 0.99591 -0.00037 0.00000 0.00434 0.00536 1.00127 D35 0.94326 -0.00121 0.00000 -0.02649 -0.02654 0.91672 D36 1.60428 0.00191 0.00000 0.00648 0.00591 1.61019 D37 0.00000 -0.00191 0.00000 -0.07099 -0.07166 -0.07166 D38 3.14159 0.00740 0.00000 0.09831 0.09827 -3.04333 D39 -1.53731 0.01036 0.00000 0.12037 0.11937 -1.41794 D40 3.14159 0.00654 0.00000 0.04290 0.04180 -3.09979 D41 0.00000 0.01585 0.00000 0.21220 0.21173 0.21173 D42 -1.67842 0.00285 0.00000 0.02951 0.02959 -1.64883 D43 -1.24353 0.00017 0.00000 0.01322 0.01405 -1.22947 D44 -3.14159 -0.00177 0.00000 -0.05993 -0.06150 3.08009 D45 0.00000 0.00796 0.00000 0.10146 0.10077 0.10077 D46 1.46317 -0.00561 0.00000 -0.08438 -0.08332 1.37985 D47 1.89806 -0.00828 0.00000 -0.10067 -0.09886 1.79921 D48 0.00000 -0.01022 0.00000 -0.17382 -0.17441 -0.17441 D49 3.14159 -0.00049 0.00000 -0.01243 -0.01214 3.12946 D50 -0.40038 0.00200 0.00000 0.00946 0.00916 -0.39122 D51 1.26492 0.00424 0.00000 0.07234 0.07285 1.33777 D52 -1.87667 -0.00473 0.00000 -0.09099 -0.09096 -1.96763 D53 0.38572 -0.00181 0.00000 -0.00861 -0.00885 0.37687 D54 0.32327 -0.00194 0.00000 -0.00756 -0.00773 0.31554 D55 1.88730 0.00741 0.00000 0.10783 0.10944 1.99675 D56 -1.25429 -0.00195 0.00000 -0.04738 -0.04683 -1.30112 Item Value Threshold Converged? Maximum Force 0.019529 0.000450 NO RMS Force 0.005851 0.000300 NO Maximum Displacement 0.134667 0.001800 NO RMS Displacement 0.041391 0.001200 NO Predicted change in Energy=-2.415744D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380526 -0.959505 0.618350 2 1 0 0.196460 -1.859950 0.730635 3 6 0 -0.329116 -0.288122 -0.581210 4 1 0 0.218574 -0.688774 -1.409099 5 1 0 -0.949289 0.563523 -0.766486 6 6 0 -1.027937 -0.457297 1.726553 7 1 0 -1.664622 0.400022 1.664774 8 1 0 -1.038639 -1.001595 2.650828 9 6 0 0.626360 1.606793 1.050741 10 1 0 0.031453 2.495991 0.941393 11 6 0 0.595709 0.935196 2.250589 12 1 0 0.045103 1.321391 3.083175 13 1 0 1.239233 0.098560 2.432083 14 6 0 1.281984 1.122202 -0.059549 15 1 0 1.933196 0.275206 -0.006459 16 1 0 1.274629 1.669455 -0.982133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075325 0.000000 3 C 1.375624 2.113720 0.000000 4 H 2.131377 2.439387 1.070461 0.000000 5 H 2.135621 3.070397 1.069692 1.828962 0.000000 6 C 1.378212 2.111501 2.417176 3.382261 2.695089 7 H 2.142946 3.073063 2.702140 3.765714 2.539579 8 H 2.136784 2.439135 3.385046 4.261625 3.759736 9 C 2.790460 3.507932 2.677107 3.389208 2.621717 10 H 3.494930 4.364157 3.193684 3.962645 2.759192 11 C 2.684610 3.206634 3.220387 4.021545 3.409971 12 H 3.385116 3.959581 4.019738 4.924569 4.047601 13 H 2.651933 2.796079 3.418944 4.051706 3.903417 14 C 2.748999 3.270472 2.203813 2.496349 2.406338 15 H 2.695962 2.849290 2.401195 2.415902 2.994910 16 H 3.494641 4.068504 2.562196 2.618929 2.493070 6 7 8 9 10 6 C 0.000000 7 H 1.069664 0.000000 8 H 1.072687 1.824469 0.000000 9 C 2.730181 2.661189 3.483703 0.000000 10 H 3.234300 2.791601 4.037372 1.075428 0.000000 11 C 2.202244 2.395555 2.565627 1.375361 2.113873 12 H 2.481042 2.404982 2.599555 2.133097 2.442765 13 H 2.438608 3.018611 2.539072 2.135060 3.070596 14 C 3.319747 3.489602 4.152343 1.377467 2.110215 15 H 3.508305 3.968992 4.186072 2.144439 3.073587 16 H 4.142689 4.154127 5.067951 2.134657 2.434872 11 12 13 14 15 11 C 0.000000 12 H 1.070286 0.000000 13 H 1.070991 1.828984 0.000000 14 C 2.417165 3.383233 2.694050 0.000000 15 H 2.705315 3.768984 2.541511 1.069719 0.000000 16 H 3.383868 4.261410 3.758435 1.072707 1.824714 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 1.297487 0.419997 0.315641 2 1 0 1.661143 0.543061 1.320098 3 6 0 0.617230 1.461240 -0.272073 4 1 0 0.511060 2.399244 0.232668 5 1 0 0.310818 1.415130 -1.295902 6 6 0 1.413810 -0.820909 -0.272651 7 1 0 1.125688 -0.990154 -1.288782 8 1 0 1.941395 -1.615155 0.218761 9 6 0 -1.286430 -0.420438 -0.319741 10 1 0 -1.629993 -0.545777 -1.331077 11 6 0 -0.618694 -1.460005 0.284449 12 1 0 -0.498928 -2.399979 -0.213163 13 1 0 -0.338737 -1.411044 1.317042 14 6 0 -1.421805 0.819751 0.264228 15 1 0 -1.151562 0.996756 1.284001 16 1 0 -1.940470 1.610095 -0.242767 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5540764 3.8583814 2.4186947 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 230.2648139185 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.01D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\a)\chairguesspartbTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974091 0.000586 -0.004329 0.226114 Ang= 26.14 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=4724575. 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) = -231.600711697 A.U. after 13 cycles NFock= 13 Conv=0.51D-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 -0.027352222 -0.016506939 -0.009627220 2 1 0.000679811 0.000301692 0.000031303 3 6 0.021418890 0.012359580 0.008912985 4 1 -0.006161304 -0.003716884 -0.004471081 5 1 -0.008963982 -0.007421429 -0.004777026 6 6 0.026454847 0.013552273 0.002880957 7 1 -0.010398028 -0.007468416 -0.003793591 8 1 -0.003787686 -0.001649007 -0.000792686 9 6 0.029457519 0.018527833 0.009181594 10 1 -0.000818529 -0.000408496 0.000027955 11 6 -0.022151721 -0.014204741 -0.008572050 12 1 0.006402714 0.004470432 0.004441310 13 1 0.007179746 0.007093054 0.004071670 14 6 -0.025983445 -0.013994787 -0.002316102 15 1 0.010143739 0.007490211 0.004099353 16 1 0.003879652 0.001575625 0.000702628 ------------------------------------------------------------------- Cartesian Forces: Max 0.029457519 RMS 0.011595710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008912126 RMS 0.002575852 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 --- -0.04767 0.00691 0.00947 0.01187 0.01294 Eigenvalues --- 0.01422 0.01535 0.01645 0.01970 0.02311 Eigenvalues --- 0.02419 0.02602 0.02994 0.03195 0.04069 Eigenvalues --- 0.05290 0.05555 0.06105 0.06591 0.06734 Eigenvalues --- 0.06921 0.07522 0.07835 0.10559 0.13767 Eigenvalues --- 0.14661 0.14867 0.15710 0.31194 0.33134 Eigenvalues --- 0.34465 0.35085 0.36076 0.37456 0.38855 Eigenvalues --- 0.39003 0.39803 0.40375 0.40379 0.42264 Eigenvalues --- 0.48686 0.53758 Eigenvectors required to have negative eigenvalues: R11 R6 D14 D23 D40 1 -0.47035 0.41587 -0.18848 -0.17511 -0.16873 D4 D37 D55 D1 D52 1 -0.16578 -0.15771 -0.15363 -0.14655 -0.13700 RFO step: Lambda0=4.215252707D-08 Lambda=-1.83050951D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.803 Iteration 1 RMS(Cart)= 0.02571513 RMS(Int)= 0.00179466 Iteration 2 RMS(Cart)= 0.00124510 RMS(Int)= 0.00139702 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00139702 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03207 0.00012 0.00000 -0.00025 -0.00025 2.03182 R2 2.59955 -0.00124 0.00000 0.00528 0.00525 2.60480 R3 2.60444 -0.00093 0.00000 0.00185 0.00177 2.60621 R4 2.02288 -0.00009 0.00000 0.00165 0.00175 2.02463 R5 2.02142 -0.00046 0.00000 0.00111 0.00143 2.02286 R6 4.16460 0.00033 0.00000 -0.09659 -0.09636 4.06824 R7 4.56539 0.00532 0.00000 0.11070 0.11059 4.67598 R8 4.54732 0.00370 0.00000 0.04179 0.04149 4.58881 R9 2.02137 -0.00033 0.00000 -0.00004 0.00011 2.02148 R10 2.02709 0.00019 0.00000 0.00099 0.00099 2.02808 R11 4.16164 0.00166 0.00000 -0.09130 -0.09120 4.07044 R12 4.54476 0.00579 0.00000 0.12220 0.12197 4.66673 R13 2.03226 0.00011 0.00000 -0.00048 -0.00048 2.03178 R14 2.59905 -0.00095 0.00000 0.00496 0.00499 2.60405 R15 2.60304 -0.00125 0.00000 0.00304 0.00312 2.60616 R16 2.02255 -0.00018 0.00000 0.00181 0.00196 2.02450 R17 2.02388 -0.00054 0.00000 0.00029 0.00029 2.02417 R18 2.02148 -0.00018 0.00000 -0.00040 -0.00030 2.02117 R19 2.02712 0.00017 0.00000 0.00098 0.00098 2.02810 A1 2.07109 0.00023 0.00000 0.00192 0.00167 2.07276 A2 2.06374 0.00032 0.00000 0.00267 0.00233 2.06607 A3 2.14229 -0.00108 0.00000 -0.01418 -0.01745 2.12484 A4 2.10698 -0.00056 0.00000 -0.00614 -0.00875 2.09823 A5 2.11524 0.00028 0.00000 -0.00872 -0.01356 2.10168 A6 1.70443 0.00143 0.00000 0.02578 0.02621 1.73064 A7 2.04954 -0.00057 0.00000 -0.00860 -0.01333 2.03620 A8 1.61937 0.00185 0.00000 0.05019 0.05013 1.66950 A9 1.33333 -0.00142 0.00000 -0.04687 -0.04638 1.28695 A10 2.12376 0.00024 0.00000 -0.01025 -0.01550 2.10826 A11 2.10904 -0.00032 0.00000 -0.00314 -0.00596 2.10307 A12 1.64628 0.00414 0.00000 0.06014 0.06078 1.70706 A13 2.03814 -0.00090 0.00000 -0.00953 -0.01231 2.02582 A14 1.51657 0.00052 0.00000 0.05211 0.05273 1.56929 A15 1.69427 0.00110 0.00000 0.02276 0.02244 1.71671 A16 1.42007 -0.00003 0.00000 -0.04785 -0.04812 1.37196 A17 2.07159 0.00021 0.00000 0.00345 0.00312 2.07471 A18 2.06260 0.00040 0.00000 0.00343 0.00306 2.06566 A19 2.14361 -0.00107 0.00000 -0.01587 -0.01899 2.12462 A20 1.68867 0.00089 0.00000 0.02979 0.03029 1.71896 A21 1.60478 0.00205 0.00000 0.05538 0.05537 1.66015 A22 1.56018 0.00264 0.00000 0.05427 0.05464 1.61482 A23 2.11053 -0.00048 0.00000 -0.00525 -0.00810 2.10243 A24 2.11286 -0.00004 0.00000 -0.00805 -0.01204 2.10082 A25 2.04785 -0.00040 0.00000 -0.00976 -0.01416 2.03369 A26 1.33738 -0.00145 0.00000 -0.04834 -0.04795 1.28943 A27 1.63882 0.00395 0.00000 0.06196 0.06248 1.70131 A28 1.52086 0.00094 0.00000 0.05076 0.05150 1.57236 A29 1.68895 0.00064 0.00000 0.02137 0.02090 1.70985 A30 1.44762 0.00390 0.00000 0.05713 0.05783 1.50545 A31 1.97711 0.00043 0.00000 0.04851 0.04821 2.02533 A32 1.42975 0.00089 0.00000 0.02604 0.02652 1.45627 A33 2.12739 0.00041 0.00000 -0.00938 -0.01453 2.11287 A34 2.10656 -0.00046 0.00000 -0.00319 -0.00600 2.10056 A35 2.03846 -0.00084 0.00000 -0.00880 -0.01153 2.02693 A36 1.42535 -0.00062 0.00000 -0.05018 -0.05033 1.37502 D1 0.07404 0.00251 0.00000 0.08376 0.08339 0.15743 D2 3.04960 -0.00365 0.00000 -0.08616 -0.08613 2.96347 D3 -1.63407 -0.00044 0.00000 0.00975 0.00972 -1.62435 D4 3.09531 -0.00264 0.00000 -0.01073 -0.01072 3.08459 D5 -0.21232 -0.00880 0.00000 -0.18065 -0.18023 -0.39255 D6 1.38720 -0.00560 0.00000 -0.08473 -0.08439 1.30282 D7 -3.07520 0.00243 0.00000 0.07491 0.07448 -3.00073 D8 -0.10656 -0.00456 0.00000 -0.08650 -0.08641 -0.19297 D9 1.65439 -0.00075 0.00000 -0.02279 -0.02277 1.63162 D10 0.18623 0.00756 0.00000 0.16906 0.16827 0.35450 D11 -3.12831 0.00058 0.00000 0.00765 0.00739 -3.12093 D12 -1.36736 0.00439 0.00000 0.07136 0.07103 -1.29634 D13 -1.37221 -0.00310 0.00000 -0.05960 -0.05990 -1.43211 D14 1.92935 0.00275 0.00000 0.10413 0.10350 2.03285 D15 0.38370 -0.00037 0.00000 0.00049 0.00021 0.38391 D16 -0.97115 -0.00033 0.00000 -0.00235 -0.00218 -0.97334 D17 1.15445 0.00006 0.00000 -0.01029 -0.00950 1.14495 D18 -3.09274 -0.00067 0.00000 -0.01360 -0.01354 -3.10628 D19 -3.09185 -0.00031 0.00000 -0.00911 -0.00885 -3.10070 D20 -0.96624 0.00008 0.00000 -0.01704 -0.01617 -0.98241 D21 1.06975 -0.00065 0.00000 -0.02035 -0.02020 1.04954 D22 -0.89235 0.00093 0.00000 0.02094 0.02157 -0.87078 D23 -2.01132 -0.00449 0.00000 -0.09720 -0.09678 -2.10810 D24 1.29655 0.00218 0.00000 0.05737 0.05669 1.35323 D25 -0.38525 0.00069 0.00000 0.00575 0.00585 -0.37940 D26 0.99055 -0.00017 0.00000 -0.00553 -0.00619 0.98436 D27 3.11033 -0.00022 0.00000 0.00134 0.00105 3.11138 D28 -1.12509 -0.00053 0.00000 -0.00634 -0.00612 -1.13121 D29 -1.13107 -0.00036 0.00000 0.00290 0.00182 -1.12925 D30 0.98871 -0.00042 0.00000 0.00977 0.00906 0.99777 D31 3.03648 -0.00072 0.00000 0.00209 0.00189 3.03837 D32 3.11690 0.00049 0.00000 0.00665 0.00619 3.12310 D33 -1.04650 0.00043 0.00000 0.01352 0.01343 -1.03307 D34 1.00127 0.00013 0.00000 0.00584 0.00626 1.00753 D35 0.91672 -0.00110 0.00000 -0.02960 -0.02980 0.88692 D36 1.61019 0.00057 0.00000 -0.00042 -0.00033 1.60986 D37 -0.07166 -0.00232 0.00000 -0.08317 -0.08293 -0.15459 D38 -3.04333 0.00421 0.00000 0.08043 0.08028 -2.96304 D39 -1.41794 0.00527 0.00000 0.09366 0.09340 -1.32453 D40 -3.09979 0.00238 0.00000 0.01091 0.01080 -3.08899 D41 0.21173 0.00891 0.00000 0.17450 0.17402 0.38575 D42 -1.64883 0.00128 0.00000 0.02210 0.02223 -1.62660 D43 -1.22947 0.00069 0.00000 0.01619 0.01596 -1.21352 D44 3.08009 -0.00231 0.00000 -0.07570 -0.07528 3.00481 D45 0.10077 0.00439 0.00000 0.08482 0.08462 0.18540 D46 1.37985 -0.00341 0.00000 -0.07150 -0.07102 1.30883 D47 1.79921 -0.00400 0.00000 -0.07742 -0.07730 1.72191 D48 -0.17441 -0.00699 0.00000 -0.16931 -0.16853 -0.34294 D49 3.12946 -0.00030 0.00000 -0.00878 -0.00863 3.12083 D50 -0.39122 0.00055 0.00000 0.00254 0.00264 -0.38858 D51 1.33777 0.00280 0.00000 0.07070 0.07102 1.40879 D52 -1.96763 -0.00346 0.00000 -0.08686 -0.08598 -2.05361 D53 0.37687 -0.00050 0.00000 -0.00267 -0.00281 0.37406 D54 0.31554 -0.00076 0.00000 0.00088 0.00097 0.31650 D55 1.99675 0.00473 0.00000 0.10199 0.10157 2.09832 D56 -1.30112 -0.00169 0.00000 -0.05209 -0.05141 -1.35252 Item Value Threshold Converged? Maximum Force 0.008912 0.000450 NO RMS Force 0.002576 0.000300 NO Maximum Displacement 0.078577 0.001800 NO RMS Displacement 0.025991 0.001200 NO Predicted change in Energy=-1.202069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.399668 -0.980468 0.598444 2 1 0 0.176203 -1.881778 0.708215 3 6 0 -0.313934 -0.278629 -0.584799 4 1 0 0.198919 -0.700042 -1.425786 5 1 0 -0.990870 0.525218 -0.788396 6 6 0 -0.994017 -0.441658 1.720262 7 1 0 -1.677904 0.376787 1.638112 8 1 0 -1.033011 -0.998721 2.636749 9 6 0 0.647964 1.630943 1.069785 10 1 0 0.060372 2.524645 0.960101 11 6 0 0.578471 0.930131 2.254237 12 1 0 0.063855 1.341263 3.099145 13 1 0 1.268243 0.135495 2.454547 14 6 0 1.250259 1.101295 -0.052125 15 1 0 1.942552 0.289613 0.024420 16 1 0 1.275139 1.658998 -0.968727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075192 0.000000 3 C 1.378402 2.117123 0.000000 4 H 2.129425 2.439463 1.071386 0.000000 5 H 2.130712 3.065213 1.070450 1.822944 0.000000 6 C 1.379146 2.113670 2.408817 3.374534 2.688536 7 H 2.134698 3.066519 2.689111 3.750933 2.526260 8 H 2.134513 2.441563 3.378458 4.255709 3.749104 9 C 2.852922 3.562654 2.703583 3.444272 2.713161 10 H 3.553625 4.415137 3.222602 4.013759 2.856582 11 C 2.710866 3.234012 3.212104 4.042783 3.447376 12 H 3.443660 4.014618 4.042056 4.965900 4.109908 13 H 2.733572 2.882987 3.451435 4.110786 3.971417 14 C 2.734819 3.260435 2.152819 2.497414 2.428295 15 H 2.725546 2.881407 2.405364 2.474423 3.053054 16 H 3.496824 4.069016 2.535143 2.632911 2.540231 6 7 8 9 10 6 C 0.000000 7 H 1.069720 0.000000 8 H 1.073214 1.818017 0.000000 9 C 2.723031 2.702881 3.492304 0.000000 10 H 3.238601 2.845101 4.052252 1.075173 0.000000 11 C 2.153985 2.403545 2.542373 1.378004 2.117945 12 H 2.489822 2.469525 2.625348 2.131525 2.444568 13 H 2.447467 3.066687 2.572044 2.130417 3.066001 14 C 3.249436 3.457738 4.105293 1.379119 2.113376 15 H 3.469016 3.964757 4.163898 2.137267 3.068137 16 H 4.097864 4.142480 5.038897 2.132995 2.438315 11 12 13 14 15 11 C 0.000000 12 H 1.071321 0.000000 13 H 1.071147 1.822069 0.000000 14 C 2.408298 3.375743 2.686354 0.000000 15 H 2.691294 3.753585 2.526651 1.069558 0.000000 16 H 3.376994 4.256260 3.746988 1.073225 1.818514 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 1.388179 0.158728 0.302376 2 1 0 1.776206 0.202732 1.304143 3 6 0 0.887669 1.310349 -0.266174 4 1 0 1.017726 2.254209 0.223805 5 1 0 0.646312 1.339469 -1.308653 6 6 0 1.181864 -1.080435 -0.266793 7 1 0 0.920553 -1.171846 -1.300070 8 1 0 1.564643 -1.966159 0.203060 9 6 0 -1.380643 -0.160186 -0.306789 10 1 0 -1.755750 -0.206537 -1.313340 11 6 0 -0.890448 -1.309556 0.274203 12 1 0 -1.011542 -2.257297 -0.210412 13 1 0 -0.663632 -1.333018 1.320797 14 6 0 -1.186329 1.080472 0.263278 15 1 0 -0.934789 1.178938 1.298163 16 1 0 -1.561479 1.963278 -0.218104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5777115 3.8646122 2.4198584 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 230.3475711166 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\a)\chairguesspartbTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994715 -0.001200 -0.003281 0.102617 Ang= -11.79 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=4724575. 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) = -231.612449424 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 -0.014470660 -0.007775187 -0.004425875 2 1 0.000685546 0.000222523 -0.000049144 3 6 0.014172231 0.008520804 0.005259315 4 1 -0.004046899 -0.002246495 -0.003511027 5 1 -0.004520779 -0.003775764 -0.003078656 6 6 0.016277803 0.008669003 0.003351853 7 1 -0.006966299 -0.004339339 -0.002030666 8 1 -0.002332924 -0.000920505 -0.000210588 9 6 0.016598097 0.008604181 0.004653049 10 1 -0.000797899 -0.000315279 0.000133537 11 6 -0.014886623 -0.009322590 -0.005118055 12 1 0.004117347 0.002810774 0.003310459 13 1 0.003631913 0.003487783 0.002561642 14 6 -0.017165013 -0.008946193 -0.003467411 15 1 0.007043385 0.004411780 0.002431737 16 1 0.002660773 0.000914504 0.000189829 ------------------------------------------------------------------- Cartesian Forces: Max 0.017165013 RMS 0.006985383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004684737 RMS 0.001431583 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 --- -0.04742 0.00692 0.01075 0.01205 0.01287 Eigenvalues --- 0.01420 0.01522 0.01632 0.01968 0.02304 Eigenvalues --- 0.02403 0.02587 0.02976 0.03180 0.04050 Eigenvalues --- 0.05234 0.05501 0.06011 0.06471 0.06643 Eigenvalues --- 0.06820 0.07436 0.07814 0.10343 0.13636 Eigenvalues --- 0.14375 0.14583 0.15495 0.31099 0.33093 Eigenvalues --- 0.34397 0.35037 0.35977 0.37359 0.38833 Eigenvalues --- 0.39001 0.39802 0.40373 0.40380 0.42170 Eigenvalues --- 0.48671 0.53850 Eigenvectors required to have negative eigenvalues: R11 R6 D14 D23 D40 1 -0.47463 0.41855 -0.19070 -0.17179 -0.16618 D4 D37 D55 D1 D52 1 -0.16255 -0.15408 -0.15080 -0.14227 -0.13649 RFO step: Lambda0=8.598082393D-08 Lambda=-9.05279141D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.845 Iteration 1 RMS(Cart)= 0.01930000 RMS(Int)= 0.00150705 Iteration 2 RMS(Cart)= 0.00102536 RMS(Int)= 0.00115945 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00115945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03182 0.00018 0.00000 0.00051 0.00051 2.03233 R2 2.60480 0.00122 0.00000 0.00884 0.00885 2.61366 R3 2.60621 0.00111 0.00000 0.00673 0.00676 2.61296 R4 2.02463 0.00071 0.00000 0.00389 0.00387 2.02849 R5 2.02286 0.00024 0.00000 0.00360 0.00378 2.02663 R6 4.06824 -0.00174 0.00000 -0.12060 -0.12080 3.94744 R7 4.67598 0.00281 0.00000 0.09329 0.09339 4.76937 R8 4.58881 0.00137 0.00000 -0.00131 -0.00135 4.58746 R9 2.02148 0.00053 0.00000 0.00373 0.00395 2.02543 R10 2.02808 0.00038 0.00000 0.00192 0.00192 2.03000 R11 4.07044 -0.00153 0.00000 -0.12026 -0.12047 3.94998 R12 4.66673 0.00313 0.00000 0.10288 0.10291 4.76963 R13 2.03178 0.00016 0.00000 0.00035 0.00035 2.03214 R14 2.60405 0.00097 0.00000 0.00863 0.00862 2.61267 R15 2.60616 0.00087 0.00000 0.00652 0.00650 2.61265 R16 2.02450 0.00060 0.00000 0.00386 0.00388 2.02838 R17 2.02417 0.00023 0.00000 0.00219 0.00219 2.02636 R18 2.02117 0.00061 0.00000 0.00376 0.00397 2.02514 R19 2.02810 0.00037 0.00000 0.00180 0.00180 2.02990 A1 2.07276 -0.00036 0.00000 -0.00429 -0.00444 2.06832 A2 2.06607 -0.00001 0.00000 0.00026 -0.00011 2.06596 A3 2.12484 -0.00010 0.00000 -0.01030 -0.01249 2.11235 A4 2.09823 -0.00002 0.00000 -0.00774 -0.00980 2.08843 A5 2.10168 0.00005 0.00000 -0.01087 -0.01455 2.08713 A6 1.73064 0.00067 0.00000 0.02164 0.02176 1.75240 A7 2.03620 -0.00114 0.00000 -0.02306 -0.02662 2.00958 A8 1.66950 0.00111 0.00000 0.04752 0.04755 1.71705 A9 1.28695 -0.00096 0.00000 -0.04275 -0.04256 1.24439 A10 2.10826 -0.00043 0.00000 -0.01788 -0.02198 2.08628 A11 2.10307 0.00009 0.00000 -0.00616 -0.00837 2.09470 A12 1.70706 0.00158 0.00000 0.04362 0.04403 1.75109 A13 2.02582 -0.00077 0.00000 -0.01631 -0.01899 2.00683 A14 1.56929 0.00117 0.00000 0.06030 0.06097 1.63026 A15 1.71671 0.00063 0.00000 0.02033 0.02037 1.73708 A16 1.37196 -0.00097 0.00000 -0.05379 -0.05406 1.31790 A17 2.07471 -0.00049 0.00000 -0.00447 -0.00461 2.07010 A18 2.06566 0.00004 0.00000 0.00151 0.00111 2.06677 A19 2.12462 0.00002 0.00000 -0.01117 -0.01346 2.11116 A20 1.71896 0.00075 0.00000 0.02829 0.02851 1.74747 A21 1.66015 0.00122 0.00000 0.05455 0.05473 1.71488 A22 1.61482 0.00136 0.00000 0.04227 0.04275 1.65758 A23 2.10243 -0.00006 0.00000 -0.01003 -0.01260 2.08983 A24 2.10082 -0.00039 0.00000 -0.01008 -0.01311 2.08770 A25 2.03369 -0.00063 0.00000 -0.02033 -0.02364 2.01006 A26 1.28943 -0.00097 0.00000 -0.04523 -0.04525 1.24418 A27 1.70131 0.00168 0.00000 0.04746 0.04788 1.74919 A28 1.57236 0.00111 0.00000 0.05850 0.05940 1.63176 A29 1.70985 0.00064 0.00000 0.02354 0.02333 1.73318 A30 1.50545 0.00199 0.00000 0.04676 0.04712 1.55257 A31 2.02533 0.00095 0.00000 0.05862 0.05870 2.08403 A32 1.45627 0.00055 0.00000 0.02304 0.02353 1.47979 A33 2.11287 -0.00049 0.00000 -0.02013 -0.02441 2.08846 A34 2.10056 0.00014 0.00000 -0.00506 -0.00767 2.09289 A35 2.02693 -0.00075 0.00000 -0.01548 -0.01836 2.00857 A36 1.37502 -0.00100 0.00000 -0.05604 -0.05626 1.31877 D1 0.15743 0.00187 0.00000 0.08243 0.08191 0.23934 D2 2.96347 -0.00216 0.00000 -0.06582 -0.06589 2.89758 D3 -1.62435 0.00012 0.00000 0.01435 0.01424 -1.61011 D4 3.08459 -0.00066 0.00000 0.00472 0.00451 3.08910 D5 -0.39255 -0.00468 0.00000 -0.14354 -0.14330 -0.53585 D6 1.30282 -0.00240 0.00000 -0.06337 -0.06317 1.23965 D7 -3.00073 0.00167 0.00000 0.07133 0.07055 -2.93018 D8 -0.19297 -0.00239 0.00000 -0.07362 -0.07349 -0.26646 D9 1.63162 -0.00059 0.00000 -0.02300 -0.02299 1.60863 D10 0.35450 0.00423 0.00000 0.14929 0.14836 0.50286 D11 -3.12093 0.00017 0.00000 0.00434 0.00433 -3.11660 D12 -1.29634 0.00197 0.00000 0.05496 0.05483 -1.24151 D13 -1.43211 -0.00149 0.00000 -0.05272 -0.05288 -1.48500 D14 2.03285 0.00218 0.00000 0.08801 0.08655 2.11940 D15 0.38391 0.00000 0.00000 0.00068 0.00025 0.38416 D16 -0.97334 0.00055 0.00000 0.00498 0.00493 -0.96841 D17 1.14495 0.00037 0.00000 -0.00246 -0.00182 1.14313 D18 -3.10628 -0.00017 0.00000 -0.00727 -0.00697 -3.11325 D19 -3.10070 0.00014 0.00000 -0.00365 -0.00369 -3.10439 D20 -0.98241 -0.00004 0.00000 -0.01109 -0.01044 -0.99286 D21 1.04954 -0.00058 0.00000 -0.01589 -0.01559 1.03396 D22 -0.87078 0.00075 0.00000 0.02780 0.02829 -0.84249 D23 -2.10810 -0.00236 0.00000 -0.08048 -0.07953 -2.18763 D24 1.35323 0.00137 0.00000 0.05646 0.05556 1.40880 D25 -0.37940 0.00015 0.00000 0.00518 0.00514 -0.37426 D26 0.98436 -0.00064 0.00000 -0.01100 -0.01132 0.97304 D27 3.11138 -0.00027 0.00000 -0.00310 -0.00296 3.10842 D28 -1.13121 -0.00063 0.00000 -0.01323 -0.01274 -1.14395 D29 -1.12925 -0.00052 0.00000 -0.00603 -0.00697 -1.13622 D30 0.99777 -0.00015 0.00000 0.00187 0.00139 0.99916 D31 3.03837 -0.00050 0.00000 -0.00826 -0.00839 3.02998 D32 3.12310 0.00003 0.00000 -0.00079 -0.00142 3.12167 D33 -1.03307 0.00040 0.00000 0.00711 0.00694 -1.02613 D34 1.00753 0.00005 0.00000 -0.00302 -0.00285 1.00468 D35 0.88692 -0.00095 0.00000 -0.03836 -0.03836 0.84855 D36 1.60986 0.00010 0.00000 -0.00459 -0.00433 1.60553 D37 -0.15459 -0.00181 0.00000 -0.08463 -0.08404 -0.23863 D38 -2.96304 0.00207 0.00000 0.06037 0.06036 -2.90268 D39 -1.32453 0.00251 0.00000 0.07469 0.07463 -1.24991 D40 -3.08899 0.00060 0.00000 -0.00535 -0.00508 -3.09407 D41 0.38575 0.00448 0.00000 0.13964 0.13932 0.52507 D42 -1.62660 0.00051 0.00000 0.01871 0.01890 -1.60770 D43 -1.21352 0.00056 0.00000 0.01935 0.01907 -1.19445 D44 3.00481 -0.00175 0.00000 -0.07595 -0.07493 2.92988 D45 0.18540 0.00238 0.00000 0.07551 0.07534 0.26074 D46 1.30883 -0.00195 0.00000 -0.06084 -0.06056 1.24827 D47 1.72191 -0.00190 0.00000 -0.06020 -0.06040 1.66151 D48 -0.34294 -0.00421 0.00000 -0.15550 -0.15439 -0.49734 D49 3.12083 -0.00008 0.00000 -0.00405 -0.00412 3.11671 D50 -0.38858 0.00009 0.00000 0.00239 0.00266 -0.38591 D51 1.40879 0.00172 0.00000 0.06759 0.06763 1.47642 D52 -2.05361 -0.00197 0.00000 -0.07023 -0.06879 -2.12240 D53 0.37406 -0.00005 0.00000 -0.00166 -0.00157 0.37249 D54 0.31650 -0.00047 0.00000 -0.00390 -0.00376 0.31275 D55 2.09832 0.00254 0.00000 0.08769 0.08665 2.18497 D56 -1.35252 -0.00126 0.00000 -0.05579 -0.05471 -1.40723 Item Value Threshold Converged? Maximum Force 0.004685 0.000450 NO RMS Force 0.001432 0.000300 NO Maximum Displacement 0.059113 0.001800 NO RMS Displacement 0.019470 0.001200 NO Predicted change in Energy=-5.709668D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410481 -0.985442 0.587649 2 1 0 0.168893 -1.885159 0.694700 3 6 0 -0.294430 -0.261210 -0.584934 4 1 0 0.181620 -0.705113 -1.438504 5 1 0 -1.014549 0.500984 -0.809958 6 6 0 -0.962736 -0.420655 1.722526 7 1 0 -1.697085 0.353754 1.623521 8 1 0 -1.023971 -0.990510 2.631091 9 6 0 0.663044 1.638712 1.080428 10 1 0 0.080041 2.536004 0.973771 11 6 0 0.555217 0.914700 2.253317 12 1 0 0.080525 1.355305 3.109278 13 1 0 1.276561 0.152545 2.473824 14 6 0 1.219228 1.076759 -0.053738 15 1 0 1.956876 0.305503 0.043687 16 1 0 1.273819 1.646917 -0.962474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075464 0.000000 3 C 1.383087 2.118806 0.000000 4 H 2.129428 2.437874 1.073432 0.000000 5 H 2.127831 3.059118 1.072449 1.811231 0.000000 6 C 1.382721 2.117022 2.407577 3.373808 2.695473 7 H 2.126460 3.058973 2.687545 3.745228 2.531670 8 H 2.133554 2.443957 3.377414 4.253999 3.750394 9 C 2.877755 3.579195 2.701831 3.474234 2.771696 10 H 3.576351 4.430852 3.224003 4.041563 2.919096 11 C 2.705100 3.227653 3.187528 4.048817 3.466840 12 H 3.475457 4.042103 4.049804 4.993783 4.158060 13 H 2.774668 2.923089 3.463410 4.152203 4.019181 14 C 2.705550 3.230529 2.088897 2.483803 2.427579 15 H 2.750784 2.901672 2.405141 2.523840 3.097787 16 H 3.488418 4.054954 2.498578 2.636580 2.563796 6 7 8 9 10 6 C 0.000000 7 H 1.071812 0.000000 8 H 1.074232 1.809786 0.000000 9 C 2.701192 2.741583 3.487604 0.000000 10 H 3.223328 2.888350 4.049920 1.075361 0.000000 11 C 2.090238 2.405030 2.503273 1.382566 2.119352 12 H 2.483044 2.523980 2.636555 2.129761 2.440172 13 H 2.430526 3.099366 2.573665 2.127592 3.059851 14 C 3.187213 3.441049 4.063723 1.382557 2.117290 15 H 3.445277 3.981160 4.154486 2.127505 3.059853 16 H 4.060327 4.145590 5.014934 2.132266 2.442258 11 12 13 14 15 11 C 0.000000 12 H 1.073375 0.000000 13 H 1.072306 1.811335 0.000000 14 C 2.406175 3.373263 2.691845 0.000000 15 H 2.686677 3.744412 2.528199 1.071659 0.000000 16 H 3.375476 4.253016 3.747172 1.074179 1.810613 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 1.410454 0.001128 0.290643 2 1 0 1.801236 -0.000160 1.292597 3 6 0 1.009577 1.204894 -0.259968 4 1 0 1.291611 2.125851 0.213900 5 1 0 0.832152 1.271312 -1.315551 6 6 0 1.012081 -1.202681 -0.260773 7 1 0 0.805687 -1.260215 -1.310950 8 1 0 1.314102 -2.128040 0.193617 9 6 0 -1.407427 -0.002113 -0.293313 10 1 0 -1.794348 -0.002368 -1.296654 11 6 0 -1.011279 -1.203884 0.263735 12 1 0 -1.291887 -2.126973 -0.206689 13 1 0 -0.833591 -1.265630 1.319413 14 6 0 -1.013646 1.202287 0.259697 15 1 0 -0.811270 1.262454 1.310352 16 1 0 -1.312254 2.125990 -0.200158 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5941928 3.9279897 2.4407746 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 230.9323024578 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= 1.07D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\a)\chairguesspartbTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998302 -0.001268 -0.002346 0.058181 Ang= -6.68 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=4724575. 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) = -231.617958491 A.U. after 12 cycles NFock= 12 Conv=0.56D-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 -0.005112565 -0.003593973 -0.001310620 2 1 0.000516821 0.000162860 0.000054817 3 6 0.006641937 0.004449929 0.002016157 4 1 -0.001709482 -0.001130807 -0.001722984 5 1 -0.001183979 -0.000916554 -0.001063754 6 6 0.006492758 0.004696120 0.002125143 7 1 -0.003116462 -0.001758907 -0.000359090 8 1 -0.000862029 -0.000588128 0.000010286 9 6 0.006277714 0.003737075 0.001896670 10 1 -0.000580802 -0.000199703 -0.000012965 11 6 -0.007267830 -0.004401780 -0.002022258 12 1 0.001690186 0.001179310 0.001697764 13 1 0.001266294 0.000882427 0.001046617 14 6 -0.007453874 -0.004885608 -0.002784934 15 1 0.003215031 0.001814900 0.000498766 16 1 0.001186281 0.000552840 -0.000069616 ------------------------------------------------------------------- Cartesian Forces: Max 0.007453874 RMS 0.003059720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001861153 RMS 0.000691828 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 --- -0.04706 0.00692 0.01113 0.01206 0.01310 Eigenvalues --- 0.01416 0.01520 0.01625 0.01966 0.02294 Eigenvalues --- 0.02380 0.02589 0.02951 0.03163 0.04027 Eigenvalues --- 0.05155 0.05434 0.05876 0.06296 0.06518 Eigenvalues --- 0.06687 0.07336 0.07813 0.10050 0.13432 Eigenvalues --- 0.14007 0.14232 0.15241 0.30978 0.33024 Eigenvalues --- 0.34300 0.34964 0.35822 0.37167 0.38796 Eigenvalues --- 0.38998 0.39801 0.40370 0.40379 0.42062 Eigenvalues --- 0.48650 0.53956 Eigenvectors required to have negative eigenvalues: R11 R6 D14 D23 D40 1 -0.47820 0.42157 -0.19029 -0.16751 -0.16349 D4 D37 D55 D1 R8 1 -0.15957 -0.15034 -0.14751 -0.13840 0.13700 RFO step: Lambda0=1.263568053D-08 Lambda=-2.43505579D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01311060 RMS(Int)= 0.00078016 Iteration 2 RMS(Cart)= 0.00053932 RMS(Int)= 0.00057893 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00057893 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03233 0.00015 0.00000 0.00054 0.00054 2.03287 R2 2.61366 0.00179 0.00000 0.00927 0.00927 2.62292 R3 2.61296 0.00162 0.00000 0.00908 0.00910 2.62206 R4 2.02849 0.00079 0.00000 0.00397 0.00395 2.03244 R5 2.02663 0.00042 0.00000 0.00278 0.00270 2.02934 R6 3.94744 -0.00163 0.00000 -0.11083 -0.11098 3.83646 R7 4.76937 0.00083 0.00000 0.04766 0.04764 4.81701 R8 4.58746 -0.00011 0.00000 -0.04884 -0.04868 4.53878 R9 2.02543 0.00057 0.00000 0.00408 0.00424 2.02967 R10 2.03000 0.00037 0.00000 0.00250 0.00250 2.03251 R11 3.94998 -0.00175 0.00000 -0.11322 -0.11329 3.83668 R12 4.76963 0.00097 0.00000 0.05126 0.05124 4.82087 R13 2.03214 0.00015 0.00000 0.00055 0.00055 2.03269 R14 2.61267 0.00158 0.00000 0.00988 0.00988 2.62256 R15 2.61265 0.00186 0.00000 0.00933 0.00931 2.62197 R16 2.02838 0.00071 0.00000 0.00398 0.00395 2.03233 R17 2.02636 0.00044 0.00000 0.00263 0.00263 2.02899 R18 2.02514 0.00061 0.00000 0.00428 0.00442 2.02956 R19 2.02990 0.00041 0.00000 0.00257 0.00257 2.03247 A1 2.06832 -0.00028 0.00000 -0.00466 -0.00481 2.06351 A2 2.06596 -0.00001 0.00000 -0.00108 -0.00133 2.06463 A3 2.11235 0.00007 0.00000 -0.00844 -0.00947 2.10288 A4 2.08843 0.00006 0.00000 -0.01056 -0.01175 2.07668 A5 2.08713 -0.00002 0.00000 -0.00876 -0.01031 2.07682 A6 1.75240 0.00037 0.00000 0.02015 0.02025 1.77264 A7 2.00958 -0.00072 0.00000 -0.02039 -0.02174 1.98784 A8 1.71705 0.00043 0.00000 0.03686 0.03696 1.75401 A9 1.24439 -0.00041 0.00000 -0.03034 -0.03043 1.21396 A10 2.08628 -0.00016 0.00000 -0.01142 -0.01338 2.07290 A11 2.09470 -0.00005 0.00000 -0.01263 -0.01369 2.08101 A12 1.75109 0.00028 0.00000 0.02570 0.02582 1.77691 A13 2.00683 -0.00044 0.00000 -0.01724 -0.01876 1.98807 A14 1.63026 0.00078 0.00000 0.04706 0.04729 1.67755 A15 1.73708 0.00035 0.00000 0.01745 0.01770 1.75478 A16 1.31790 -0.00069 0.00000 -0.03982 -0.03991 1.27799 A17 2.07010 -0.00037 0.00000 -0.00537 -0.00557 2.06453 A18 2.06677 -0.00002 0.00000 -0.00109 -0.00144 2.06533 A19 2.11116 0.00017 0.00000 -0.00851 -0.00963 2.10153 A20 1.74747 0.00049 0.00000 0.02545 0.02555 1.77302 A21 1.71488 0.00047 0.00000 0.04027 0.04044 1.75532 A22 1.65758 0.00038 0.00000 0.02507 0.02543 1.68300 A23 2.08983 0.00009 0.00000 -0.01156 -0.01313 2.07669 A24 2.08770 -0.00032 0.00000 -0.01048 -0.01203 2.07567 A25 2.01006 -0.00040 0.00000 -0.01977 -0.02130 1.98875 A26 1.24418 -0.00044 0.00000 -0.03153 -0.03170 1.21248 A27 1.74919 0.00029 0.00000 0.02836 0.02850 1.77769 A28 1.63176 0.00066 0.00000 0.04533 0.04566 1.67742 A29 1.73318 0.00046 0.00000 0.02118 0.02134 1.75453 A30 1.55257 0.00047 0.00000 0.02738 0.02744 1.58001 A31 2.08403 0.00071 0.00000 0.04925 0.04932 2.13335 A32 1.47979 0.00027 0.00000 0.01535 0.01563 1.49543 A33 2.08846 -0.00021 0.00000 -0.01345 -0.01555 2.07290 A34 2.09289 0.00007 0.00000 -0.01078 -0.01211 2.08078 A35 2.00857 -0.00051 0.00000 -0.01889 -0.02050 1.98807 A36 1.31877 -0.00059 0.00000 -0.04007 -0.04016 1.27860 D1 0.23934 0.00106 0.00000 0.06783 0.06754 0.30688 D2 2.89758 -0.00071 0.00000 -0.02929 -0.02926 2.86832 D3 -1.61011 0.00029 0.00000 0.01420 0.01417 -1.59594 D4 3.08910 0.00020 0.00000 0.01243 0.01231 3.10141 D5 -0.53585 -0.00157 0.00000 -0.08469 -0.08448 -0.62033 D6 1.23965 -0.00057 0.00000 -0.04120 -0.04105 1.19860 D7 -2.93018 0.00081 0.00000 0.05250 0.05213 -2.87805 D8 -0.26646 -0.00083 0.00000 -0.04908 -0.04888 -0.31534 D9 1.60863 -0.00024 0.00000 -0.01557 -0.01561 1.59303 D10 0.50286 0.00171 0.00000 0.10840 0.10795 0.61082 D11 -3.11660 0.00007 0.00000 0.00682 0.00694 -3.10966 D12 -1.24151 0.00066 0.00000 0.04033 0.04022 -1.20129 D13 -1.48500 -0.00066 0.00000 -0.04504 -0.04499 -1.52999 D14 2.11940 0.00086 0.00000 0.04499 0.04421 2.16361 D15 0.38416 0.00007 0.00000 -0.00077 -0.00097 0.38319 D16 -0.96841 0.00038 0.00000 0.00611 0.00623 -0.96218 D17 1.14313 0.00038 0.00000 0.00851 0.00887 1.15200 D18 -3.11325 0.00007 0.00000 0.00193 0.00228 -3.11097 D19 -3.10439 0.00008 0.00000 -0.00004 -0.00016 -3.10455 D20 -0.99286 0.00008 0.00000 0.00236 0.00248 -0.99037 D21 1.03396 -0.00023 0.00000 -0.00422 -0.00411 1.02985 D22 -0.84249 0.00050 0.00000 0.03052 0.03048 -0.81201 D23 -2.18763 -0.00085 0.00000 -0.05235 -0.05197 -2.23960 D24 1.40880 0.00061 0.00000 0.04320 0.04265 1.45145 D25 -0.37426 -0.00008 0.00000 0.00350 0.00350 -0.37076 D26 0.97304 -0.00036 0.00000 -0.00989 -0.01007 0.96297 D27 3.10842 0.00001 0.00000 -0.00263 -0.00245 3.10596 D28 -1.14395 -0.00024 0.00000 -0.01093 -0.01072 -1.15467 D29 -1.13622 -0.00044 0.00000 -0.01435 -0.01483 -1.15105 D30 0.99916 -0.00007 0.00000 -0.00709 -0.00721 0.99195 D31 3.02998 -0.00032 0.00000 -0.01540 -0.01547 3.01450 D32 3.12167 -0.00021 0.00000 -0.00944 -0.00985 3.11182 D33 -1.02613 0.00017 0.00000 -0.00217 -0.00223 -1.02837 D34 1.00468 -0.00008 0.00000 -0.01048 -0.01049 0.99419 D35 0.84855 -0.00054 0.00000 -0.03592 -0.03573 0.81283 D36 1.60553 -0.00010 0.00000 -0.00933 -0.00924 1.59629 D37 -0.23863 -0.00101 0.00000 -0.07013 -0.06974 -0.30837 D38 -2.90268 0.00056 0.00000 0.03304 0.03297 -2.86971 D39 -1.24991 0.00082 0.00000 0.05036 0.05028 -1.19963 D40 -3.09407 -0.00009 0.00000 -0.01044 -0.01023 -3.10429 D41 0.52507 0.00148 0.00000 0.09273 0.09249 0.61755 D42 -1.60770 0.00009 0.00000 0.01357 0.01365 -1.59406 D43 -1.19445 0.00028 0.00000 0.01930 0.01929 -1.17516 D44 2.92988 -0.00081 0.00000 -0.05365 -0.05318 2.87670 D45 0.26074 0.00087 0.00000 0.05389 0.05368 0.31442 D46 1.24827 -0.00089 0.00000 -0.04669 -0.04656 1.20171 D47 1.66151 -0.00069 0.00000 -0.04096 -0.04091 1.62060 D48 -0.49734 -0.00178 0.00000 -0.11391 -0.11339 -0.61073 D49 3.11671 -0.00011 0.00000 -0.00637 -0.00652 3.11019 D50 -0.38591 -0.00006 0.00000 0.00220 0.00239 -0.38352 D51 1.47642 0.00086 0.00000 0.05467 0.05456 1.53098 D52 -2.12240 -0.00063 0.00000 -0.04177 -0.04096 -2.16337 D53 0.37249 0.00010 0.00000 -0.00183 -0.00178 0.37071 D54 0.31275 -0.00024 0.00000 -0.00971 -0.00993 0.30281 D55 2.18497 0.00079 0.00000 0.05584 0.05542 2.24039 D56 -1.40723 -0.00066 0.00000 -0.04468 -0.04391 -1.45114 Item Value Threshold Converged? Maximum Force 0.001861 0.000450 NO RMS Force 0.000692 0.000300 NO Maximum Displacement 0.046805 0.001800 NO RMS Displacement 0.013144 0.001200 NO Predicted change in Energy=-1.403446D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.415469 -0.983966 0.584911 2 1 0 0.167261 -1.881934 0.691280 3 6 0 -0.273731 -0.243507 -0.580486 4 1 0 0.171007 -0.708285 -1.442421 5 1 0 -1.012721 0.498261 -0.818996 6 6 0 -0.941151 -0.401624 1.729375 7 1 0 -1.714140 0.336784 1.625288 8 1 0 -1.014527 -0.985566 2.629626 9 6 0 0.671243 1.638658 1.083379 10 1 0 0.089381 2.537127 0.977477 11 6 0 0.530449 0.897357 2.248124 12 1 0 0.088245 1.362005 3.111361 13 1 0 1.269104 0.154489 2.483418 14 6 0 1.197000 1.055885 -0.060766 15 1 0 1.970064 0.317688 0.043659 16 1 0 1.270559 1.639722 -0.961045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075749 0.000000 3 C 1.387991 2.120449 0.000000 4 H 2.128387 2.435189 1.075520 0.000000 5 H 2.127125 3.055916 1.073878 1.801562 0.000000 6 C 1.387537 2.120739 2.409544 3.375089 2.703537 7 H 2.124454 3.055282 2.697583 3.749238 2.548056 8 H 2.130664 2.440755 3.377017 4.250170 3.754296 9 C 2.882285 3.578031 2.684021 3.483970 2.784829 10 H 3.578697 4.429004 3.207963 4.049108 2.932392 11 C 2.683359 3.206264 3.154253 4.040719 3.456571 12 H 3.484287 4.047984 4.042082 5.002987 4.172036 13 H 2.781761 2.927941 3.453440 4.166823 4.028752 14 C 2.679169 3.202611 2.030167 2.464534 2.401817 15 H 2.770925 2.916822 2.395645 2.549051 3.110272 16 H 3.480863 4.043452 2.464997 2.637020 2.556654 6 7 8 9 10 6 C 0.000000 7 H 1.074054 0.000000 8 H 1.075558 1.801877 0.000000 9 C 2.679529 2.771027 3.481271 0.000000 10 H 3.203686 2.917852 4.044450 1.075651 0.000000 11 C 2.030286 2.395902 2.465339 1.387797 2.120832 12 H 2.465751 2.551094 2.638042 2.128176 2.436057 13 H 2.400639 3.109560 2.556574 2.126100 3.055579 14 C 3.146526 3.440148 4.036902 1.387484 2.121048 15 H 3.440090 4.009398 4.158543 2.124363 3.055306 16 H 4.036968 4.158749 5.000667 2.130458 2.440980 11 12 13 14 15 11 C 0.000000 12 H 1.075463 0.000000 13 H 1.073698 1.801897 0.000000 14 C 2.408400 3.374231 2.700108 0.000000 15 H 2.695955 3.747351 2.543699 1.073996 0.000000 16 H 3.376038 4.249645 3.751032 1.075537 1.801808 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 1.412719 -0.048428 0.279973 2 1 0 1.804056 -0.062062 1.281924 3 6 0 1.024716 1.171353 -0.256784 4 1 0 1.377182 2.078219 0.201589 5 1 0 0.875609 1.249504 -1.317384 6 6 0 0.938418 -1.236646 -0.257088 7 1 0 0.776980 -1.296643 -1.317244 8 1 0 1.228616 -2.169345 0.193112 9 6 0 -1.412875 0.048167 -0.280610 10 1 0 -1.805195 0.061663 -1.282073 11 6 0 -1.024532 -1.170794 0.257260 12 1 0 -1.378560 -2.078158 -0.198781 13 1 0 -0.873562 -1.246091 1.317621 14 6 0 -0.938342 1.236064 0.256822 15 1 0 -0.777200 1.295782 1.316979 16 1 0 -1.228547 2.168834 -0.193179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5996946 4.0124329 2.4674170 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 231.6663064420 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\a)\chairguesspartbTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 -0.000205 -0.002512 0.017895 Ang= -2.07 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) = -231.619290156 A.U. after 11 cycles NFock= 11 Conv=0.96D-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 -0.000057384 -0.000602187 -0.000061895 2 1 0.000101387 0.000007540 0.000076763 3 6 0.000915594 0.000448002 -0.000228105 4 1 0.000103910 -0.000001495 -0.000345461 5 1 0.000026169 0.000325483 0.000099861 6 6 -0.000123719 0.000950916 0.000955850 7 1 -0.000242626 -0.000074618 0.000210430 8 1 0.000133144 -0.000147892 0.000159173 9 6 0.000163760 0.000478782 0.000048932 10 1 -0.000145354 0.000009315 -0.000072764 11 6 -0.000925765 -0.000313981 0.000289518 12 1 -0.000182213 -0.000095415 0.000398569 13 1 0.000067939 -0.000348680 0.000083385 14 6 0.000005064 -0.000828286 -0.001218285 15 1 0.000260789 0.000047625 -0.000199057 16 1 -0.000100695 0.000144890 -0.000196914 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218285 RMS 0.000401545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001216465 RMS 0.000265516 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 --- -0.04672 0.00691 0.01114 0.01186 0.01391 Eigenvalues --- 0.01416 0.01521 0.01620 0.01957 0.02286 Eigenvalues --- 0.02363 0.02582 0.02928 0.03144 0.04000 Eigenvalues --- 0.05086 0.05373 0.05756 0.06139 0.06408 Eigenvalues --- 0.06575 0.07257 0.07791 0.09816 0.13261 Eigenvalues --- 0.13668 0.13922 0.15027 0.30873 0.32964 Eigenvalues --- 0.34210 0.34900 0.35679 0.36973 0.38760 Eigenvalues --- 0.38996 0.39798 0.40367 0.40378 0.41976 Eigenvalues --- 0.48633 0.54019 Eigenvectors required to have negative eigenvalues: R11 R6 D14 D23 D40 1 0.48105 -0.42342 0.18889 0.16442 0.16138 D4 D37 D55 R8 D1 1 0.15724 0.14760 0.14482 -0.13787 0.13517 RFO step: Lambda0=3.541953014D-08 Lambda=-5.75944664D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350869 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03287 0.00006 0.00000 0.00016 0.00016 2.03303 R2 2.62292 0.00107 0.00000 0.00224 0.00224 2.62517 R3 2.62206 0.00116 0.00000 0.00311 0.00311 2.62517 R4 2.03244 0.00040 0.00000 0.00092 0.00092 2.03336 R5 2.02934 0.00024 0.00000 0.00049 0.00048 2.02982 R6 3.83646 -0.00041 0.00000 -0.01721 -0.01721 3.81925 R7 4.81701 -0.00017 0.00000 -0.00440 -0.00441 4.81260 R8 4.53878 -0.00020 0.00000 -0.01665 -0.01664 4.52214 R9 2.02967 0.00013 0.00000 0.00068 0.00069 2.03036 R10 2.03251 0.00020 0.00000 0.00076 0.00076 2.03327 R11 3.83668 -0.00050 0.00000 -0.01748 -0.01748 3.81920 R12 4.82087 -0.00015 0.00000 -0.00758 -0.00759 4.81328 R13 2.03269 0.00009 0.00000 0.00034 0.00034 2.03302 R14 2.62256 0.00117 0.00000 0.00270 0.00270 2.62526 R15 2.62197 0.00122 0.00000 0.00291 0.00291 2.62488 R16 2.03233 0.00041 0.00000 0.00099 0.00098 2.03331 R17 2.02899 0.00031 0.00000 0.00095 0.00095 2.02995 R18 2.02956 0.00017 0.00000 0.00077 0.00078 2.03034 R19 2.03247 0.00024 0.00000 0.00082 0.00082 2.03329 A1 2.06351 -0.00010 0.00000 -0.00084 -0.00085 2.06266 A2 2.06463 -0.00008 0.00000 -0.00148 -0.00149 2.06314 A3 2.10288 0.00018 0.00000 0.00017 0.00017 2.10305 A4 2.07668 0.00022 0.00000 0.00011 0.00010 2.07678 A5 2.07682 -0.00013 0.00000 -0.00158 -0.00159 2.07523 A6 1.77264 0.00011 0.00000 0.00432 0.00432 1.77696 A7 1.98784 -0.00011 0.00000 -0.00158 -0.00158 1.98626 A8 1.75401 -0.00012 0.00000 0.00182 0.00181 1.75582 A9 1.21396 0.00003 0.00000 -0.00080 -0.00080 1.21316 A10 2.07290 0.00003 0.00000 0.00119 0.00118 2.07407 A11 2.08101 0.00003 0.00000 -0.00352 -0.00352 2.07749 A12 1.77691 -0.00019 0.00000 0.00117 0.00117 1.77808 A13 1.98807 -0.00006 0.00000 -0.00185 -0.00186 1.98621 A14 1.67755 0.00019 0.00000 0.00553 0.00553 1.68308 A15 1.75478 0.00003 0.00000 0.00108 0.00108 1.75586 A16 1.27799 -0.00015 0.00000 -0.00370 -0.00369 1.27430 A17 2.06453 -0.00018 0.00000 -0.00180 -0.00181 2.06273 A18 2.06533 -0.00012 0.00000 -0.00195 -0.00195 2.06338 A19 2.10153 0.00029 0.00000 0.00141 0.00140 2.10293 A20 1.77302 0.00006 0.00000 0.00358 0.00357 1.77659 A21 1.75532 -0.00013 0.00000 0.00060 0.00060 1.75592 A22 1.68300 -0.00003 0.00000 0.00064 0.00064 1.68364 A23 2.07669 0.00025 0.00000 0.00019 0.00019 2.07688 A24 2.07567 -0.00013 0.00000 -0.00069 -0.00069 2.07498 A25 1.98875 -0.00008 0.00000 -0.00229 -0.00229 1.98647 A26 1.21248 0.00002 0.00000 0.00049 0.00048 1.21296 A27 1.77769 -0.00025 0.00000 0.00025 0.00024 1.77793 A28 1.67742 0.00013 0.00000 0.00552 0.00552 1.68294 A29 1.75453 0.00009 0.00000 0.00112 0.00112 1.75565 A30 1.58001 -0.00021 0.00000 0.00002 0.00001 1.58002 A31 2.13335 0.00020 0.00000 0.00715 0.00715 2.14050 A32 1.49543 -0.00001 0.00000 -0.00166 -0.00166 1.49377 A33 2.07290 0.00003 0.00000 0.00132 0.00130 2.07420 A34 2.08078 0.00006 0.00000 -0.00286 -0.00286 2.07791 A35 1.98807 -0.00007 0.00000 -0.00214 -0.00215 1.98592 A36 1.27860 -0.00010 0.00000 -0.00404 -0.00404 1.27456 D1 0.30688 0.00015 0.00000 0.00828 0.00829 0.31516 D2 2.86832 0.00008 0.00000 0.00211 0.00211 2.87044 D3 -1.59594 0.00013 0.00000 0.00320 0.00320 -1.59274 D4 3.10141 0.00016 0.00000 0.00108 0.00109 3.10250 D5 -0.62033 0.00009 0.00000 -0.00509 -0.00509 -0.62541 D6 1.19860 0.00014 0.00000 -0.00400 -0.00400 1.19460 D7 -2.87805 0.00011 0.00000 0.00651 0.00651 -2.87154 D8 -0.31534 0.00009 0.00000 -0.00186 -0.00186 -0.31720 D9 1.59303 0.00000 0.00000 -0.00124 -0.00124 1.59179 D10 0.61082 0.00011 0.00000 0.01359 0.01359 0.62440 D11 -3.10966 0.00008 0.00000 0.00522 0.00522 -3.10444 D12 -1.20129 -0.00001 0.00000 0.00585 0.00584 -1.19545 D13 -1.52999 -0.00011 0.00000 -0.00694 -0.00695 -1.53693 D14 2.16361 -0.00003 0.00000 -0.00103 -0.00104 2.16258 D15 0.38319 0.00004 0.00000 -0.00049 -0.00049 0.38270 D16 -0.96218 0.00023 0.00000 0.00251 0.00252 -0.95966 D17 1.15200 0.00024 0.00000 0.00567 0.00567 1.15767 D18 -3.11097 0.00022 0.00000 0.00511 0.00511 -3.10585 D19 -3.10455 -0.00001 0.00000 0.00021 0.00021 -3.10434 D20 -0.99037 0.00001 0.00000 0.00337 0.00337 -0.98701 D21 1.02985 -0.00002 0.00000 0.00281 0.00281 1.03266 D22 -0.81201 0.00005 0.00000 0.00548 0.00547 -0.80654 D23 -2.23960 -0.00002 0.00000 -0.00512 -0.00513 -2.24472 D24 1.45145 -0.00002 0.00000 0.00342 0.00342 1.45487 D25 -0.37076 -0.00012 0.00000 -0.00005 -0.00005 -0.37080 D26 0.96297 -0.00019 0.00000 -0.00293 -0.00292 0.96004 D27 3.10596 0.00006 0.00000 -0.00124 -0.00123 3.10473 D28 -1.15467 -0.00006 0.00000 -0.00332 -0.00331 -1.15798 D29 -1.15105 -0.00022 0.00000 -0.00619 -0.00619 -1.15724 D30 0.99195 0.00003 0.00000 -0.00450 -0.00449 0.98745 D31 3.01450 -0.00009 0.00000 -0.00658 -0.00658 3.00792 D32 3.11182 -0.00022 0.00000 -0.00592 -0.00592 3.10590 D33 -1.02837 0.00003 0.00000 -0.00422 -0.00423 -1.03259 D34 0.99419 -0.00009 0.00000 -0.00631 -0.00631 0.98788 D35 0.81283 -0.00004 0.00000 -0.00601 -0.00601 0.80682 D36 1.59629 -0.00012 0.00000 -0.00384 -0.00384 1.59245 D37 -0.30837 -0.00011 0.00000 -0.00700 -0.00700 -0.31537 D38 -2.86971 -0.00017 0.00000 -0.00110 -0.00110 -2.87081 D39 -1.19963 -0.00007 0.00000 0.00409 0.00409 -1.19554 D40 -3.10429 -0.00006 0.00000 0.00093 0.00093 -3.10336 D41 0.61755 -0.00012 0.00000 0.00683 0.00683 0.62438 D42 -1.59406 -0.00006 0.00000 0.00219 0.00219 -1.59186 D43 -1.17516 0.00003 0.00000 0.00431 0.00431 -1.17085 D44 2.87670 -0.00007 0.00000 -0.00502 -0.00502 2.87168 D45 0.31442 -0.00010 0.00000 0.00253 0.00253 0.31695 D46 1.20171 -0.00012 0.00000 -0.00571 -0.00571 1.19600 D47 1.62060 -0.00003 0.00000 -0.00359 -0.00359 1.61701 D48 -0.61073 -0.00013 0.00000 -0.01292 -0.01292 -0.62365 D49 3.11019 -0.00015 0.00000 -0.00538 -0.00538 3.10481 D50 -0.38352 -0.00003 0.00000 0.00073 0.00074 -0.38279 D51 1.53098 0.00006 0.00000 0.00552 0.00553 1.53650 D52 -2.16337 0.00009 0.00000 0.00037 0.00037 -2.16299 D53 0.37071 0.00011 0.00000 0.00001 0.00002 0.37073 D54 0.30281 0.00002 0.00000 -0.00310 -0.00312 0.29970 D55 2.24039 -0.00010 0.00000 0.00403 0.00404 2.24443 D56 -1.45114 -0.00004 0.00000 -0.00344 -0.00343 -1.45457 Item Value Threshold Converged? Maximum Force 0.001216 0.000450 NO RMS Force 0.000266 0.000300 YES Maximum Displacement 0.012162 0.001800 NO RMS Displacement 0.003507 0.001200 NO Predicted change in Energy=-2.885563D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416080 -0.982383 0.585828 2 1 0 0.166843 -1.880202 0.693239 3 6 0 -0.269173 -0.240246 -0.579276 4 1 0 0.172726 -0.706612 -1.442422 5 1 0 -1.007278 0.502668 -0.818112 6 6 0 -0.939766 -0.398375 1.732349 7 1 0 -1.717634 0.335800 1.630946 8 1 0 -1.011082 -0.985217 2.631359 9 6 0 0.672205 1.636521 1.082143 10 1 0 0.089054 2.534210 0.974919 11 6 0 0.525955 0.894308 2.247340 12 1 0 0.084503 1.360514 3.110770 13 1 0 1.264333 0.151341 2.485471 14 6 0 1.196232 1.052787 -0.064174 15 1 0 1.974165 0.318693 0.037223 16 1 0 1.267571 1.639287 -0.963419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075832 0.000000 3 C 1.389178 2.121052 0.000000 4 H 2.129916 2.436883 1.076008 0.000000 5 H 2.127425 3.056274 1.074133 1.801258 0.000000 6 C 1.389180 2.121354 2.412117 3.378139 2.705788 7 H 2.126951 3.056340 2.704616 3.755752 2.555451 8 H 2.130312 2.438198 3.378399 4.251436 3.756682 9 C 2.879123 3.574070 2.677453 3.480399 2.777994 10 H 3.573930 4.424074 3.200227 4.043942 2.923023 11 C 2.677689 3.200328 3.147887 4.037581 3.449808 12 H 3.480672 4.043943 4.037816 5.001235 4.167013 13 H 2.778086 2.922969 3.449298 4.166058 4.024588 14 C 2.676560 3.199335 2.021059 2.458174 2.393013 15 H 2.776155 2.920943 2.392707 2.546720 3.107160 16 H 3.479656 4.042638 2.458006 2.632750 2.547147 6 7 8 9 10 6 C 0.000000 7 H 1.074418 0.000000 8 H 1.075959 1.801424 0.000000 9 C 2.676196 2.775679 3.479517 0.000000 10 H 3.198786 2.920189 4.042333 1.075829 0.000000 11 C 2.021036 2.392815 2.458163 1.389228 2.121135 12 H 2.458223 2.547080 2.632982 2.130001 2.437098 13 H 2.393206 3.107470 2.547657 2.127371 3.056323 14 C 3.145769 3.446465 4.036284 1.389025 2.121360 15 H 3.446540 4.021147 4.164303 2.126882 3.056375 16 H 4.036282 4.164284 5.000271 2.130444 2.438636 11 12 13 14 15 11 C 0.000000 12 H 1.075983 0.000000 13 H 1.074201 1.801415 0.000000 14 C 2.411946 3.378004 2.705168 0.000000 15 H 2.704304 3.755384 2.554562 1.074409 0.000000 16 H 3.378456 4.251634 3.756174 1.075971 1.801257 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 1.412515 -0.014150 0.277881 2 1 0 1.804168 -0.018056 1.279883 3 6 0 0.989907 1.196441 -0.256618 4 1 0 1.323146 2.112433 0.199128 5 1 0 0.836985 1.270503 -1.317227 6 6 0 0.964605 -1.215544 -0.256769 7 1 0 0.809584 -1.284802 -1.317687 8 1 0 1.279590 -2.138780 0.197221 9 6 0 -1.412261 0.014120 -0.278168 10 1 0 -1.803728 0.017773 -1.280239 11 6 0 -0.989966 -1.196379 0.256914 12 1 0 -1.323378 -2.112528 -0.198330 13 1 0 -0.836991 -1.269694 1.317637 14 6 0 -0.964803 1.215436 0.256634 15 1 0 -0.809881 1.284725 1.317554 16 1 0 -1.279470 2.138879 -0.197185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5914203 4.0323264 2.4714973 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 231.7539921047 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\a)\chairguesspartbTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 0.000293 -0.000446 -0.012308 Ang= 1.41 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) = -231.619321653 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 0.000041900 -0.000015064 0.000006130 2 1 -0.000006527 -0.000015896 0.000025610 3 6 0.000097745 -0.000059036 -0.000044742 4 1 0.000039767 0.000032820 0.000005375 5 1 -0.000038959 0.000084258 0.000041877 6 6 -0.000223971 0.000124551 0.000071035 7 1 0.000096455 -0.000064886 0.000049102 8 1 0.000074085 -0.000009637 0.000026682 9 6 0.000021924 0.000079580 0.000089315 10 1 0.000006254 0.000012303 -0.000032895 11 6 -0.000131861 -0.000023872 -0.000029178 12 1 -0.000049308 -0.000035543 0.000004353 13 1 0.000001834 -0.000041495 -0.000026003 14 6 0.000265491 -0.000161413 -0.000167220 15 1 -0.000092645 0.000059147 -0.000020111 16 1 -0.000102183 0.000034184 0.000000670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265491 RMS 0.000080829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129257 RMS 0.000033392 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 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.04669 0.00689 0.01087 0.01171 0.01410 Eigenvalues --- 0.01452 0.01517 0.01623 0.01975 0.02286 Eigenvalues --- 0.02349 0.02577 0.02911 0.03144 0.03975 Eigenvalues --- 0.05083 0.05365 0.05747 0.06113 0.06352 Eigenvalues --- 0.06551 0.07230 0.07749 0.09798 0.13236 Eigenvalues --- 0.13626 0.13884 0.15006 0.30858 0.32943 Eigenvalues --- 0.34202 0.34885 0.35672 0.36959 0.38758 Eigenvalues --- 0.38995 0.39797 0.40367 0.40377 0.41973 Eigenvalues --- 0.48631 0.53924 Eigenvectors required to have negative eigenvalues: R11 R6 D14 D23 D40 1 0.48263 -0.42225 0.18874 0.16485 0.16119 D4 D37 D55 R8 D1 1 0.15713 0.14800 0.14437 -0.13634 0.13427 RFO step: Lambda0=3.857838594D-09 Lambda=-1.65816344D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00067258 RMS(Int)= 0.00000032 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 2.03303 0.00001 0.00000 0.00004 0.00004 2.03307 R2 2.62517 0.00009 0.00000 0.00019 0.00019 2.62536 R3 2.62517 0.00009 0.00000 0.00022 0.00022 2.62539 R4 2.03336 0.00002 0.00000 0.00000 0.00000 2.03337 R5 2.02982 0.00007 0.00000 0.00018 0.00018 2.02999 R6 3.81925 -0.00002 0.00000 -0.00156 -0.00156 3.81768 R7 4.81260 -0.00006 0.00000 -0.00221 -0.00221 4.81039 R8 4.52214 0.00001 0.00000 -0.00179 -0.00179 4.52035 R9 2.03036 -0.00009 0.00000 -0.00030 -0.00030 2.03006 R10 2.03327 0.00002 0.00000 0.00009 0.00009 2.03336 R11 3.81920 -0.00004 0.00000 -0.00163 -0.00163 3.81758 R12 4.81328 -0.00006 0.00000 -0.00322 -0.00322 4.81006 R13 2.03302 0.00001 0.00000 0.00002 0.00002 2.03304 R14 2.62526 0.00008 0.00000 0.00012 0.00012 2.62538 R15 2.62488 0.00013 0.00000 0.00051 0.00051 2.62539 R16 2.03331 0.00003 0.00000 0.00002 0.00002 2.03334 R17 2.02995 0.00002 0.00000 0.00005 0.00005 2.03000 R18 2.03034 -0.00008 0.00000 -0.00029 -0.00029 2.03005 R19 2.03329 0.00001 0.00000 0.00005 0.00005 2.03334 A1 2.06266 0.00001 0.00000 0.00013 0.00013 2.06278 A2 2.06314 -0.00002 0.00000 -0.00024 -0.00024 2.06290 A3 2.10305 0.00002 0.00000 0.00001 0.00001 2.10305 A4 2.07678 0.00003 0.00000 0.00022 0.00022 2.07700 A5 2.07523 -0.00004 0.00000 -0.00048 -0.00048 2.07475 A6 1.77696 0.00002 0.00000 0.00066 0.00066 1.77762 A7 1.98626 0.00002 0.00000 0.00029 0.00029 1.98655 A8 1.75582 -0.00003 0.00000 -0.00048 -0.00048 1.75534 A9 1.21316 0.00000 0.00000 0.00037 0.00037 1.21353 A10 2.07407 0.00001 0.00000 0.00073 0.00073 2.07480 A11 2.07749 -0.00001 0.00000 -0.00033 -0.00033 2.07716 A12 1.77808 -0.00004 0.00000 -0.00040 -0.00040 1.77768 A13 1.98621 0.00001 0.00000 0.00020 0.00020 1.98641 A14 1.68308 0.00002 0.00000 -0.00001 -0.00001 1.68307 A15 1.75586 -0.00001 0.00000 -0.00062 -0.00062 1.75524 A16 1.27430 0.00000 0.00000 0.00026 0.00026 1.27456 A17 2.06273 0.00002 0.00000 0.00020 0.00020 2.06293 A18 2.06338 -0.00002 0.00000 -0.00043 -0.00043 2.06295 A19 2.10293 0.00000 0.00000 -0.00018 -0.00018 2.10276 A20 1.77659 0.00004 0.00000 0.00128 0.00128 1.77788 A21 1.75592 -0.00003 0.00000 -0.00060 -0.00060 1.75532 A22 1.68364 -0.00001 0.00000 -0.00020 -0.00020 1.68345 A23 2.07688 0.00002 0.00000 0.00001 0.00001 2.07689 A24 2.07498 -0.00003 0.00000 -0.00052 -0.00052 2.07446 A25 1.98647 0.00001 0.00000 0.00020 0.00020 1.98666 A26 1.21296 0.00001 0.00000 0.00063 0.00063 1.21359 A27 1.77793 -0.00004 0.00000 -0.00004 -0.00004 1.77789 A28 1.68294 0.00001 0.00000 0.00018 0.00018 1.68312 A29 1.75565 0.00000 0.00000 -0.00038 -0.00038 1.75527 A30 1.58002 -0.00005 0.00000 -0.00031 -0.00031 1.57971 A31 2.14050 0.00003 0.00000 0.00042 0.00042 2.14092 A32 1.49377 -0.00001 0.00000 -0.00074 -0.00074 1.49303 A33 2.07420 0.00001 0.00000 0.00045 0.00045 2.07465 A34 2.07791 -0.00003 0.00000 -0.00083 -0.00083 2.07709 A35 1.98592 0.00003 0.00000 0.00055 0.00055 1.98647 A36 1.27456 0.00000 0.00000 -0.00007 -0.00007 1.27449 D1 0.31516 0.00002 0.00000 0.00047 0.00047 0.31564 D2 2.87044 0.00003 0.00000 0.00063 0.00063 2.87106 D3 -1.59274 0.00003 0.00000 0.00053 0.00053 -1.59221 D4 3.10250 0.00002 0.00000 0.00008 0.00008 3.10258 D5 -0.62541 0.00004 0.00000 0.00023 0.00023 -0.62518 D6 1.19460 0.00003 0.00000 0.00014 0.00014 1.19474 D7 -2.87154 0.00002 0.00000 0.00037 0.00037 -2.87117 D8 -0.31720 0.00005 0.00000 0.00153 0.00153 -0.31567 D9 1.59179 0.00002 0.00000 0.00037 0.00037 1.59216 D10 0.62440 0.00001 0.00000 0.00069 0.00069 0.62509 D11 -3.10444 0.00004 0.00000 0.00185 0.00185 -3.10259 D12 -1.19545 0.00001 0.00000 0.00069 0.00069 -1.19476 D13 -1.53693 -0.00003 0.00000 -0.00057 -0.00057 -1.53751 D14 2.16258 -0.00003 0.00000 -0.00047 -0.00047 2.16211 D15 0.38270 -0.00001 0.00000 0.00000 0.00000 0.38270 D16 -0.95966 0.00001 0.00000 0.00002 0.00002 -0.95965 D17 1.15767 0.00001 0.00000 0.00054 0.00054 1.15821 D18 -3.10585 0.00005 0.00000 0.00107 0.00107 -3.10478 D19 -3.10434 -0.00002 0.00000 -0.00028 -0.00028 -3.10462 D20 -0.98701 -0.00001 0.00000 0.00024 0.00024 -0.98677 D21 1.03266 0.00003 0.00000 0.00077 0.00077 1.03343 D22 -0.80654 -0.00002 0.00000 0.00016 0.00016 -0.80638 D23 -2.24472 0.00001 0.00000 0.00020 0.00020 -2.24453 D24 1.45487 -0.00001 0.00000 -0.00072 -0.00072 1.45415 D25 -0.37080 -0.00002 0.00000 -0.00007 -0.00007 -0.37087 D26 0.96004 -0.00001 0.00000 -0.00041 -0.00041 0.95964 D27 3.10473 0.00002 0.00000 -0.00016 -0.00016 3.10457 D28 -1.15798 0.00002 0.00000 -0.00013 -0.00013 -1.15811 D29 -1.15724 -0.00001 0.00000 -0.00107 -0.00107 -1.15830 D30 0.98745 0.00001 0.00000 -0.00082 -0.00082 0.98664 D31 3.00792 0.00001 0.00000 -0.00079 -0.00079 3.00713 D32 3.10590 -0.00003 0.00000 -0.00114 -0.00114 3.10477 D33 -1.03259 -0.00001 0.00000 -0.00089 -0.00089 -1.03348 D34 0.98788 -0.00001 0.00000 -0.00086 -0.00086 0.98702 D35 0.80682 0.00001 0.00000 -0.00052 -0.00052 0.80630 D36 1.59245 -0.00003 0.00000 -0.00045 -0.00045 1.59200 D37 -0.31537 -0.00002 0.00000 -0.00057 -0.00057 -0.31594 D38 -2.87081 -0.00002 0.00000 -0.00007 -0.00007 -2.87088 D39 -1.19554 -0.00001 0.00000 0.00091 0.00091 -1.19464 D40 -3.10336 0.00000 0.00000 0.00078 0.00078 -3.10258 D41 0.62438 0.00000 0.00000 0.00128 0.00128 0.62567 D42 -1.59186 -0.00002 0.00000 -0.00012 -0.00012 -1.59198 D43 -1.17085 -0.00001 0.00000 0.00003 0.00003 -1.17082 D44 2.87168 -0.00001 0.00000 -0.00047 -0.00047 2.87121 D45 0.31695 -0.00005 0.00000 -0.00096 -0.00096 0.31599 D46 1.19600 -0.00003 0.00000 -0.00135 -0.00135 1.19465 D47 1.61701 -0.00002 0.00000 -0.00120 -0.00120 1.61582 D48 -0.62365 -0.00002 0.00000 -0.00170 -0.00170 -0.62534 D49 3.10481 -0.00006 0.00000 -0.00218 -0.00218 3.10263 D50 -0.38279 0.00001 0.00000 0.00010 0.00010 -0.38268 D51 1.53650 0.00005 0.00000 0.00126 0.00126 1.53777 D52 -2.16299 0.00004 0.00000 0.00056 0.00056 -2.16243 D53 0.37073 0.00001 0.00000 0.00016 0.00016 0.37089 D54 0.29970 0.00002 0.00000 0.00005 0.00005 0.29974 D55 2.24443 -0.00002 0.00000 0.00036 0.00036 2.24478 D56 -1.45457 0.00000 0.00000 0.00038 0.00038 -1.45420 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002443 0.001800 NO RMS Displacement 0.000673 0.001200 YES Predicted change in Energy=-8.271576D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416118 -0.982304 0.586041 2 1 0 0.166734 -1.880164 0.693710 3 6 0 -0.268592 -0.239868 -0.578915 4 1 0 0.173369 -0.705972 -1.442174 5 1 0 -1.006605 0.503417 -0.817293 6 6 0 -0.940063 -0.398386 1.732629 7 1 0 -1.718039 0.335545 1.631977 8 1 0 -1.010119 -0.985219 2.631800 9 6 0 0.672682 1.636577 1.082003 10 1 0 0.089814 2.534402 0.974272 11 6 0 0.525082 0.893921 2.246826 12 1 0 0.083210 1.360008 3.110120 13 1 0 1.263396 0.150864 2.485006 14 6 0 1.196545 1.052455 -0.064517 15 1 0 1.974502 0.318544 0.036373 16 1 0 1.266775 1.639274 -0.963675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389279 2.121238 0.000000 4 H 2.130143 2.437369 1.076010 0.000000 5 H 2.127296 3.056356 1.074226 1.801510 0.000000 6 C 1.389296 2.121324 2.412309 3.378419 2.705509 7 H 2.127371 3.056481 2.705557 3.756672 2.556021 8 H 2.130253 2.437643 3.378477 4.251575 3.756634 9 C 2.879237 3.574104 2.676881 3.479702 2.776938 10 H 3.574061 4.424140 3.199596 4.043045 2.921770 11 C 2.676619 3.199395 3.146459 4.036345 3.447809 12 H 3.479473 4.042861 4.036378 4.999979 4.164855 13 H 2.776852 2.921726 3.447791 4.164741 4.022732 14 C 2.676594 3.199323 2.020230 2.457010 2.392068 15 H 2.776582 2.921375 2.392044 2.545548 3.106433 16 H 3.479428 4.042704 2.456943 2.631479 2.545556 6 7 8 9 10 6 C 0.000000 7 H 1.074259 0.000000 8 H 1.076006 1.801448 0.000000 9 C 2.676814 2.776816 3.479584 0.000000 10 H 3.199530 2.921623 4.042893 1.075839 0.000000 11 C 2.020175 2.391949 2.456871 1.389294 2.121327 12 H 2.456933 2.545375 2.631397 2.130077 2.437436 13 H 2.392274 3.106561 2.545802 2.127135 3.056282 14 C 3.146390 3.447732 4.036287 1.389295 2.121345 15 H 3.447602 4.022574 4.164614 2.127273 3.056424 16 H 4.036366 4.164881 4.999966 2.130201 2.437649 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074230 1.801565 0.000000 14 C 2.412116 3.378228 2.705069 0.000000 15 H 2.705177 3.756269 2.555306 1.074254 0.000000 16 H 3.378310 4.251427 3.756165 1.075999 1.801472 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 1.412525 -0.000807 0.277610 2 1 0 1.804364 -0.000956 1.279570 3 6 0 0.977685 1.205590 -0.256822 4 1 0 1.302007 2.124995 0.198489 5 1 0 0.823455 1.277497 -1.317484 6 6 0 0.976227 -1.206719 -0.256771 7 1 0 0.821814 -1.278523 -1.317447 8 1 0 1.299360 -2.126579 0.198458 9 6 0 -1.412660 0.000804 -0.277663 10 1 0 -1.804449 0.001007 -1.279626 11 6 0 -0.977573 -1.205500 0.256814 12 1 0 -1.301936 -2.124916 -0.198410 13 1 0 -0.823649 -1.277118 1.317544 14 6 0 -0.976167 1.206615 0.256785 15 1 0 -0.821809 1.278188 1.317479 16 1 0 -1.299385 2.126510 -0.198295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910883 4.0339244 2.4718606 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 231.7651637397 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\a)\chairguesspartbTS.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 0.000088 -0.000097 -0.004777 Ang= 0.55 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) = -231.619322415 A.U. after 10 cycles NFock= 10 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 -0.000001567 0.000026348 0.000002330 2 1 -0.000008139 0.000000812 0.000007960 3 6 -0.000001486 -0.000022919 0.000000213 4 1 -0.000006316 0.000011872 0.000005577 5 1 -0.000009895 0.000002364 -0.000005834 6 6 0.000003642 0.000017214 0.000024179 7 1 0.000001524 -0.000019717 -0.000014032 8 1 0.000001889 -0.000007265 -0.000015600 9 6 -0.000035808 -0.000089751 -0.000047097 10 1 0.000004711 0.000007960 -0.000002716 11 6 0.000018031 0.000060673 0.000024966 12 1 0.000006360 -0.000020186 0.000016694 13 1 -0.000015008 -0.000020508 0.000024194 14 6 0.000043813 0.000045075 -0.000018790 15 1 -0.000002173 0.000009996 -0.000002193 16 1 0.000000423 -0.000001970 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089751 RMS 0.000023339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039412 RMS 0.000010012 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 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.04664 0.00659 0.00999 0.01195 0.01385 Eigenvalues --- 0.01416 0.01589 0.01646 0.02009 0.02233 Eigenvalues --- 0.02456 0.02647 0.02898 0.03153 0.03993 Eigenvalues --- 0.05111 0.05363 0.05760 0.06057 0.06344 Eigenvalues --- 0.06524 0.07218 0.07703 0.09798 0.13227 Eigenvalues --- 0.13615 0.13880 0.15042 0.30854 0.32921 Eigenvalues --- 0.34196 0.34872 0.35673 0.36956 0.38758 Eigenvalues --- 0.38996 0.39796 0.40367 0.40378 0.41974 Eigenvalues --- 0.48633 0.53843 Eigenvectors required to have negative eigenvalues: R11 R6 D14 D23 D40 1 0.48639 -0.41892 0.19003 0.16477 0.15925 D4 D37 D55 D1 R3 1 0.15756 0.14907 0.14323 0.13356 -0.13239 RFO step: Lambda0=1.808343551D-09 Lambda=-1.59422707D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00019732 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62536 0.00001 0.00000 0.00000 0.00000 2.62536 R3 2.62539 -0.00001 0.00000 -0.00002 -0.00002 2.62536 R4 2.03337 -0.00001 0.00000 -0.00004 -0.00004 2.03332 R5 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R6 3.81768 0.00000 0.00000 0.00012 0.00012 3.81780 R7 4.81039 0.00000 0.00000 0.00011 0.00011 4.81050 R8 4.52035 0.00001 0.00000 0.00025 0.00025 4.52060 R9 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R10 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R11 3.81758 -0.00001 0.00000 0.00023 0.00023 3.81780 R12 4.81006 0.00001 0.00000 0.00012 0.00012 4.81018 R13 2.03304 0.00000 0.00000 0.00004 0.00004 2.03308 R14 2.62538 0.00003 0.00000 -0.00002 -0.00002 2.62536 R15 2.62539 -0.00001 0.00000 -0.00006 -0.00006 2.62533 R16 2.03334 0.00000 0.00000 0.00000 0.00000 2.03334 R17 2.03000 0.00001 0.00000 0.00003 0.00003 2.03003 R18 2.03005 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R19 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03334 A1 2.06278 0.00001 0.00000 0.00002 0.00002 2.06280 A2 2.06290 -0.00001 0.00000 -0.00013 -0.00013 2.06277 A3 2.10305 0.00000 0.00000 0.00012 0.00012 2.10318 A4 2.07700 0.00001 0.00000 0.00006 0.00006 2.07705 A5 2.07475 0.00000 0.00000 -0.00004 -0.00004 2.07470 A6 1.77762 0.00000 0.00000 0.00004 0.00004 1.77766 A7 1.98655 -0.00001 0.00000 -0.00005 -0.00005 1.98650 A8 1.75534 -0.00001 0.00000 -0.00005 -0.00005 1.75529 A9 1.21353 0.00001 0.00000 0.00012 0.00012 1.21365 A10 2.07480 -0.00001 0.00000 -0.00007 -0.00007 2.07473 A11 2.07716 0.00000 0.00000 -0.00020 -0.00020 2.07696 A12 1.77768 0.00000 0.00000 0.00005 0.00005 1.77773 A13 1.98641 0.00000 0.00000 0.00011 0.00011 1.98651 A14 1.68307 0.00001 0.00000 0.00014 0.00014 1.68321 A15 1.75524 0.00000 0.00000 0.00011 0.00011 1.75535 A16 1.27456 -0.00001 0.00000 -0.00002 -0.00002 1.27455 A17 2.06293 -0.00001 0.00000 -0.00017 -0.00017 2.06275 A18 2.06295 -0.00002 0.00000 -0.00017 -0.00017 2.06278 A19 2.10276 0.00004 0.00000 0.00051 0.00051 2.10327 A20 1.77788 -0.00002 0.00000 -0.00033 -0.00032 1.77755 A21 1.75532 0.00000 0.00000 -0.00008 -0.00008 1.75523 A22 1.68345 0.00000 0.00000 -0.00031 -0.00031 1.68314 A23 2.07689 0.00002 0.00000 0.00016 0.00016 2.07705 A24 2.07446 0.00001 0.00000 0.00042 0.00042 2.07488 A25 1.98666 -0.00002 0.00000 -0.00018 -0.00018 1.98648 A26 1.21359 0.00000 0.00000 0.00016 0.00016 1.21375 A27 1.77789 -0.00002 0.00000 -0.00034 -0.00034 1.77756 A28 1.68312 0.00001 0.00000 0.00014 0.00014 1.68326 A29 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A30 1.57971 -0.00001 0.00000 -0.00024 -0.00024 1.57947 A31 2.14092 0.00001 0.00000 0.00010 0.00010 2.14102 A32 1.49303 0.00000 0.00000 -0.00009 -0.00009 1.49294 A33 2.07465 -0.00001 0.00000 0.00015 0.00015 2.07480 A34 2.07709 0.00001 0.00000 -0.00003 -0.00003 2.07705 A35 1.98647 0.00000 0.00000 0.00000 0.00000 1.98647 A36 1.27449 -0.00001 0.00000 -0.00005 -0.00005 1.27444 D1 0.31564 0.00000 0.00000 0.00002 0.00002 0.31566 D2 2.87106 0.00000 0.00000 -0.00007 -0.00007 2.87100 D3 -1.59221 0.00000 0.00000 0.00003 0.00003 -1.59218 D4 3.10258 0.00001 0.00000 0.00002 0.00002 3.10260 D5 -0.62518 0.00000 0.00000 -0.00007 -0.00007 -0.62524 D6 1.19474 0.00001 0.00000 0.00003 0.00003 1.19477 D7 -2.87117 0.00001 0.00000 0.00025 0.00025 -2.87092 D8 -0.31567 0.00000 0.00000 0.00000 0.00000 -0.31568 D9 1.59216 0.00000 0.00000 0.00007 0.00007 1.59223 D10 0.62509 0.00000 0.00000 0.00022 0.00022 0.62531 D11 -3.10259 -0.00001 0.00000 -0.00003 -0.00003 -3.10263 D12 -1.19476 -0.00001 0.00000 0.00005 0.00005 -1.19472 D13 -1.53751 -0.00001 0.00000 -0.00013 -0.00013 -1.53764 D14 2.16211 0.00000 0.00000 -0.00005 -0.00005 2.16206 D15 0.38270 0.00000 0.00000 -0.00009 -0.00009 0.38260 D16 -0.95965 0.00002 0.00000 0.00016 0.00016 -0.95949 D17 1.15821 0.00001 0.00000 0.00027 0.00027 1.15848 D18 -3.10478 0.00001 0.00000 0.00031 0.00031 -3.10448 D19 -3.10462 0.00001 0.00000 0.00010 0.00010 -3.10452 D20 -0.98677 0.00000 0.00000 0.00021 0.00021 -0.98655 D21 1.03343 0.00000 0.00000 0.00025 0.00025 1.03368 D22 -0.80638 0.00000 0.00000 0.00018 0.00018 -0.80620 D23 -2.24453 -0.00001 0.00000 -0.00005 -0.00005 -2.24458 D24 1.45415 0.00000 0.00000 0.00028 0.00028 1.45443 D25 -0.37087 0.00000 0.00000 0.00007 0.00007 -0.37080 D26 0.95964 -0.00002 0.00000 -0.00031 -0.00031 0.95933 D27 3.10457 0.00000 0.00000 -0.00028 -0.00028 3.10429 D28 -1.15811 -0.00002 0.00000 -0.00057 -0.00057 -1.15868 D29 -1.15830 -0.00001 0.00000 -0.00029 -0.00029 -1.15859 D30 0.98664 0.00001 0.00000 -0.00027 -0.00027 0.98637 D31 3.00713 -0.00001 0.00000 -0.00055 -0.00055 3.00658 D32 3.10477 -0.00001 0.00000 -0.00046 -0.00046 3.10430 D33 -1.03348 0.00000 0.00000 -0.00044 -0.00044 -1.03392 D34 0.98702 -0.00002 0.00000 -0.00073 -0.00073 0.98629 D35 0.80630 0.00000 0.00000 -0.00020 -0.00020 0.80609 D36 1.59200 0.00000 0.00000 0.00024 0.00024 1.59224 D37 -0.31594 0.00001 0.00000 0.00049 0.00049 -0.31545 D38 -2.87088 -0.00001 0.00000 -0.00018 -0.00018 -2.87106 D39 -1.19464 -0.00001 0.00000 -0.00024 -0.00024 -1.19488 D40 -3.10258 0.00000 0.00000 0.00001 0.00001 -3.10257 D41 0.62567 -0.00002 0.00000 -0.00066 -0.00066 0.62501 D42 -1.59198 -0.00001 0.00000 -0.00016 -0.00016 -1.59214 D43 -1.17082 0.00000 0.00000 -0.00016 -0.00016 -1.17097 D44 2.87121 0.00000 0.00000 -0.00017 -0.00017 2.87104 D45 0.31599 -0.00001 0.00000 -0.00039 -0.00039 0.31560 D46 1.19465 0.00000 0.00000 0.00032 0.00032 1.19497 D47 1.61582 0.00001 0.00000 0.00032 0.00032 1.61614 D48 -0.62534 0.00001 0.00000 0.00031 0.00031 -0.62503 D49 3.10263 0.00000 0.00000 0.00009 0.00009 3.10272 D50 -0.38268 0.00000 0.00000 0.00012 0.00012 -0.38257 D51 1.53777 -0.00002 0.00000 -0.00027 -0.00027 1.53750 D52 -2.16243 0.00001 0.00000 0.00056 0.00056 -2.16188 D53 0.37089 0.00000 0.00000 -0.00006 -0.00006 0.37083 D54 0.29974 0.00000 0.00000 -0.00020 -0.00020 0.29954 D55 2.24478 -0.00002 0.00000 -0.00033 -0.00033 2.24445 D56 -1.45420 -0.00001 0.00000 -0.00014 -0.00014 -1.45434 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-7.880366D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -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(3,14) 2.0202 -DE/DX = 0.0 ! ! R7 R(4,15) 2.5455 -DE/DX = 0.0 ! ! R8 R(5,14) 2.3921 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,11) 2.0202 -DE/DX = 0.0 ! ! R12 R(7,12) 2.5454 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1888 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1954 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4962 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0033 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8743 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8503 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8211 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5735 -DE/DX = 0.0 ! ! A9 A(3,4,15) 69.5304 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8773 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0125 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8537 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8127 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4327 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5679 -DE/DX = 0.0 ! ! A16 A(6,7,12) 73.0271 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.197 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1985 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.4791 -DE/DX = 0.0 ! ! A20 A(6,11,9) 101.8648 -DE/DX = 0.0 ! ! A21 A(6,11,12) 100.5723 -DE/DX = 0.0 ! ! A22 A(6,11,13) 96.4544 -DE/DX = 0.0 ! ! A23 A(9,11,12) 118.9971 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.8578 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.8274 -DE/DX = 0.0 ! ! A26 A(7,12,11) 69.5338 -DE/DX = 0.0 ! ! A27 A(3,14,9) 101.8657 -DE/DX = 0.0 ! ! A28 A(3,14,15) 96.4358 -DE/DX = 0.0 ! ! A29 A(3,14,16) 100.5695 -DE/DX = 0.0 ! ! A30 A(5,14,9) 90.5108 -DE/DX = 0.0 ! ! A31 A(5,14,15) 122.6658 -DE/DX = 0.0 ! ! A32 A(5,14,16) 85.5444 -DE/DX = 0.0 ! ! A33 A(9,14,15) 118.8688 -DE/DX = 0.0 ! ! A34 A(9,14,16) 119.0082 -DE/DX = 0.0 ! ! A35 A(15,14,16) 113.8161 -DE/DX = 0.0 ! ! A36 A(4,15,14) 73.0228 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0846 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4998 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2268 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7647 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.82 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4533 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5061 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0866 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.224 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8151 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7655 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4549 -DE/DX = 0.0 ! ! D13 D(1,3,4,15) -88.0927 -DE/DX = 0.0 ! ! D14 D(5,3,4,15) 123.8795 -DE/DX = 0.0 ! ! D15 D(14,3,4,15) 21.9269 -DE/DX = 0.0 ! ! D16 D(1,3,14,9) -54.9837 -DE/DX = 0.0 ! ! D17 D(1,3,14,15) 66.3603 -DE/DX = 0.0 ! ! D18 D(1,3,14,16) -177.891 -DE/DX = 0.0 ! ! D19 D(4,3,14,9) -177.8816 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) -56.5376 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) 59.2111 -DE/DX = 0.0 ! ! D22 D(3,4,15,14) -46.2022 -DE/DX = 0.0 ! ! D23 D(1,6,7,12) -128.6019 -DE/DX = 0.0 ! ! D24 D(8,6,7,12) 83.3165 -DE/DX = 0.0 ! ! D25 D(11,6,7,12) -21.2493 -DE/DX = 0.0 ! ! D26 D(1,6,11,9) 54.9831 -DE/DX = 0.0 ! ! D27 D(1,6,11,12) 177.879 -DE/DX = 0.0 ! ! D28 D(1,6,11,13) -66.355 -DE/DX = 0.0 ! ! D29 D(7,6,11,9) -66.3659 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) 56.53 -DE/DX = 0.0 ! ! D31 D(7,6,11,13) 172.296 -DE/DX = 0.0 ! ! D32 D(8,6,11,9) 177.8901 -DE/DX = 0.0 ! ! D33 D(8,6,11,12) -59.214 -DE/DX = 0.0 ! ! D34 D(8,6,11,13) 56.552 -DE/DX = 0.0 ! ! D35 D(6,7,12,11) 46.1973 -DE/DX = 0.0 ! ! D36 D(10,9,11,6) 91.2149 -DE/DX = 0.0 ! ! D37 D(10,9,11,12) -18.1021 -DE/DX = 0.0 ! ! D38 D(10,9,11,13) -164.4893 -DE/DX = 0.0 ! ! D39 D(14,9,11,6) -68.4477 -DE/DX = 0.0 ! ! D40 D(14,9,11,12) -177.7647 -DE/DX = 0.0 ! ! D41 D(14,9,11,13) 35.8481 -DE/DX = 0.0 ! ! D42 D(10,9,14,3) -91.2137 -DE/DX = 0.0 ! ! D43 D(10,9,14,5) -67.0828 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) 164.5082 -DE/DX = 0.0 ! ! D45 D(10,9,14,16) 18.1051 -DE/DX = 0.0 ! ! D46 D(11,9,14,3) 68.4485 -DE/DX = 0.0 ! ! D47 D(11,9,14,5) 92.5795 -DE/DX = 0.0 ! ! D48 D(11,9,14,15) -35.8295 -DE/DX = 0.0 ! ! D49 D(11,9,14,16) 177.7673 -DE/DX = 0.0 ! ! D50 D(6,11,12,7) -21.9262 -DE/DX = 0.0 ! ! D51 D(9,11,12,7) 88.1077 -DE/DX = 0.0 ! ! D52 D(13,11,12,7) -123.8984 -DE/DX = 0.0 ! ! D53 D(3,14,15,4) 21.2505 -DE/DX = 0.0 ! ! D54 D(5,14,15,4) 17.174 -DE/DX = 0.0 ! ! D55 D(9,14,15,4) 128.6166 -DE/DX = 0.0 ! ! D56 D(16,14,15,4) -83.3195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.416118 -0.982304 0.586041 2 1 0 0.166734 -1.880164 0.693710 3 6 0 -0.268592 -0.239868 -0.578915 4 1 0 0.173369 -0.705972 -1.442174 5 1 0 -1.006605 0.503417 -0.817293 6 6 0 -0.940063 -0.398386 1.732629 7 1 0 -1.718039 0.335545 1.631977 8 1 0 -1.010119 -0.985219 2.631800 9 6 0 0.672682 1.636577 1.082003 10 1 0 0.089814 2.534402 0.974272 11 6 0 0.525082 0.893921 2.246826 12 1 0 0.083210 1.360008 3.110120 13 1 0 1.263396 0.150864 2.485006 14 6 0 1.196545 1.052455 -0.064517 15 1 0 1.974502 0.318544 0.036373 16 1 0 1.266775 1.639274 -0.963675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389279 2.121238 0.000000 4 H 2.130143 2.437369 1.076010 0.000000 5 H 2.127296 3.056356 1.074226 1.801510 0.000000 6 C 1.389296 2.121324 2.412309 3.378419 2.705509 7 H 2.127371 3.056481 2.705557 3.756672 2.556021 8 H 2.130253 2.437643 3.378477 4.251575 3.756634 9 C 2.879237 3.574104 2.676881 3.479702 2.776938 10 H 3.574061 4.424140 3.199596 4.043045 2.921770 11 C 2.676619 3.199395 3.146459 4.036345 3.447809 12 H 3.479473 4.042861 4.036378 4.999979 4.164855 13 H 2.776852 2.921726 3.447791 4.164741 4.022732 14 C 2.676594 3.199323 2.020230 2.457010 2.392068 15 H 2.776582 2.921375 2.392044 2.545548 3.106433 16 H 3.479428 4.042704 2.456943 2.631479 2.545556 6 7 8 9 10 6 C 0.000000 7 H 1.074259 0.000000 8 H 1.076006 1.801448 0.000000 9 C 2.676814 2.776816 3.479584 0.000000 10 H 3.199530 2.921623 4.042893 1.075839 0.000000 11 C 2.020175 2.391949 2.456871 1.389294 2.121327 12 H 2.456933 2.545375 2.631397 2.130077 2.437436 13 H 2.392274 3.106561 2.545802 2.127135 3.056282 14 C 3.146390 3.447732 4.036287 1.389295 2.121345 15 H 3.447602 4.022574 4.164614 2.127273 3.056424 16 H 4.036366 4.164881 4.999966 2.130201 2.437649 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074230 1.801565 0.000000 14 C 2.412116 3.378228 2.705069 0.000000 15 H 2.705177 3.756269 2.555306 1.074254 0.000000 16 H 3.378310 4.251427 3.756165 1.075999 1.801472 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 1.412525 -0.000807 0.277610 2 1 0 1.804364 -0.000956 1.279570 3 6 0 0.977685 1.205590 -0.256822 4 1 0 1.302007 2.124995 0.198489 5 1 0 0.823455 1.277497 -1.317484 6 6 0 0.976227 -1.206719 -0.256771 7 1 0 0.821814 -1.278523 -1.317447 8 1 0 1.299360 -2.126579 0.198458 9 6 0 -1.412660 0.000804 -0.277663 10 1 0 -1.804449 0.001007 -1.279626 11 6 0 -0.977573 -1.205500 0.256814 12 1 0 -1.301936 -2.124916 -0.198410 13 1 0 -0.823649 -1.277118 1.317544 14 6 0 -0.976167 1.206615 0.256785 15 1 0 -0.821809 1.278188 1.317479 16 1 0 -1.299385 2.126510 -0.198295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910883 4.0339244 2.4718606 ********************************************************************** 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 -11.15037 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03225 -0.95524 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57219 -0.52886 -0.50795 -0.50755 -0.50295 Alpha occ. eigenvalues -- -0.47903 -0.33716 -0.28103 Alpha virt. eigenvalues -- 0.14409 0.20686 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34112 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57307 0.57350 0.88003 0.88847 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97947 0.98262 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09164 1.12126 1.14699 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28946 1.29573 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43378 Alpha virt. eigenvalues -- 1.45971 1.48859 1.61261 1.62729 1.67695 Alpha virt. eigenvalues -- 1.77721 1.95858 2.00057 2.28244 2.30820 Alpha virt. eigenvalues -- 2.75440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303760 0.407689 0.438440 -0.044486 -0.049724 0.438429 2 H 0.407689 0.468721 -0.042382 -0.002379 0.002274 -0.042368 3 C 0.438440 -0.042382 5.373276 0.387642 0.397085 -0.112871 4 H -0.044486 -0.002379 0.387642 0.471765 -0.024072 0.003386 5 H -0.049724 0.002274 0.397085 -0.024072 0.474372 0.000555 6 C 0.438429 -0.042368 -0.112871 0.003386 0.000555 5.373225 7 H -0.049717 0.002273 0.000555 -0.000042 0.001854 0.397080 8 H -0.044468 -0.002377 0.003385 -0.000062 -0.000042 0.387634 9 C -0.052634 0.000010 -0.055810 0.001083 -0.006388 -0.055820 10 H 0.000009 0.000004 0.000215 -0.000016 0.000398 0.000217 11 C -0.055837 0.000216 -0.018456 0.000187 0.000461 0.093341 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010566 13 H -0.006392 0.000398 0.000461 -0.000011 -0.000005 -0.021013 14 C -0.055838 0.000217 0.093290 -0.010555 -0.021015 -0.018459 15 H -0.006396 0.000398 -0.021025 -0.000563 0.000960 0.000461 16 H 0.001084 -0.000016 -0.010561 -0.000292 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049717 -0.044468 -0.052634 0.000009 -0.055837 0.001084 2 H 0.002273 -0.002377 0.000010 0.000004 0.000216 -0.000016 3 C 0.000555 0.003385 -0.055810 0.000215 -0.018456 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001854 -0.000042 -0.006388 0.000398 0.000461 -0.000011 6 C 0.397080 0.387634 -0.055820 0.000217 0.093341 -0.010566 7 H 0.474396 -0.024080 -0.006389 0.000398 -0.021025 -0.000563 8 H -0.024080 0.471756 0.001084 -0.000016 -0.010560 -0.000292 9 C -0.006389 0.001084 5.303802 0.407693 0.438396 -0.044489 10 H 0.000398 -0.000016 0.407693 0.468733 -0.042373 -0.002379 11 C -0.021025 -0.010560 0.438396 -0.042373 5.373333 0.387642 12 H -0.000563 -0.000292 -0.044489 -0.002379 0.387642 0.471775 13 H 0.000960 -0.000563 -0.049750 0.002275 0.397088 -0.024064 14 C 0.000461 0.000187 0.438466 -0.042369 -0.112946 0.003390 15 H -0.000005 -0.000011 -0.049731 0.002274 0.000553 -0.000042 16 H -0.000011 0.000000 -0.044470 -0.002377 0.003388 -0.000062 13 14 15 16 1 C -0.006392 -0.055838 -0.006396 0.001084 2 H 0.000398 0.000217 0.000398 -0.000016 3 C 0.000461 0.093290 -0.021025 -0.010561 4 H -0.000011 -0.010555 -0.000563 -0.000292 5 H -0.000005 -0.021015 0.000960 -0.000564 6 C -0.021013 -0.018459 0.000461 0.000187 7 H 0.000960 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049750 0.438466 -0.049731 -0.044470 10 H 0.002275 -0.042369 0.002274 -0.002377 11 C 0.397088 -0.112946 0.000553 0.003388 12 H -0.024064 0.003390 -0.000042 -0.000062 13 H 0.474406 0.000551 0.001858 -0.000042 14 C 0.000551 5.373291 0.397083 0.387636 15 H 0.001858 0.397083 0.474424 -0.024077 16 H -0.000042 0.387636 -0.024077 0.471769 Mulliken charges: 1 1 C -0.225004 2 H 0.207338 3 C -0.433431 4 H 0.218414 5 H 0.223862 6 C -0.433420 7 H 0.223853 8 H 0.218425 9 C -0.225055 10 H 0.207315 11 C -0.433408 12 H 0.218407 13 H 0.223843 14 C -0.433389 15 H 0.223839 16 H 0.218409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017665 3 C 0.008846 6 C 0.008858 9 C -0.017740 11 C 0.008842 14 C 0.008859 Electronic spatial extent (au): = 569.8525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6432 ZZ= -36.8766 XY= 0.0058 XZ= 2.0262 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3220 ZZ= 2.0887 XY= 0.0058 XZ= 2.0262 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= 0.0005 ZZZ= 0.0001 XYY= 0.0012 XXY= -0.0001 XXZ= 0.0008 XZZ= -0.0005 YZZ= 0.0000 YYZ= -0.0014 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6238 YYYY= -308.1957 ZZZZ= -86.4978 XXXY= 0.0395 XXXZ= 13.2398 YYYX= 0.0098 YYYZ= -0.0042 ZZZX= 2.6563 ZZZY= -0.0012 XXYY= -111.4770 XXZZ= -73.4604 YYZZ= -68.8242 XXYZ= -0.0027 YYXZ= 4.0261 ZZXY= 0.0032 N-N= 2.317651637397D+02 E-N=-1.001871132210D+03 KE= 2.312268432964D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RHF|3-21G|C6H10|JS4913|02-Feb-2016| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title Ca rd Required||0,1|C,-0.4161181941,-0.9823040218,0.5860405925|H,0.166734 2304,-1.8801636509,0.6937098205|C,-0.2685916186,-0.2398680629,-0.57891 46658|H,0.1733687343,-0.7059724723,-1.4421736878|H,-1.0066051366,0.503 4172588,-0.8172929228|C,-0.9400625317,-0.3983862024,1.7326293042|H,-1. 7180393317,0.3355445579,1.6319765728|H,-1.0101191221,-0.9852193698,2.6 318004973|C,0.6726817886,1.6365774152,1.0820034236|H,0.0898138359,2.53 44015359,0.974272149|C,0.5250823086,0.8939208848,2.2468262399|H,0.0832 097506,1.3600079184,3.1101204481|H,1.2633961194,0.1508644137,2.4850055 999|C,1.1965454687,1.052454982,-0.0645167375|H,1.9745021704,0.31854394 18,0.0363729021|H,1.2667752279,1.6392740416,-0.963675196||Version=EM64 W-G09RevD.01|State=1-A|HF=-231.6193224|RMSD=2.080e-009|RMSF=2.334e-005 |Dipole=-0.0000491,-0.0001478,-0.0000321|Quadrupole=-1.3038518,-0.7154 388,2.0192906,-2.9391096,-1.2979995,-1.0716313|PG=C01 [X(C6H10)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 14:57:02 2016. 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\a)\chairguesspartbTS.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4161181941,-0.9823040218,0.5860405925 H,0,0.1667342304,-1.8801636509,0.6937098205 C,0,-0.2685916186,-0.2398680629,-0.5789146658 H,0,0.1733687343,-0.7059724723,-1.4421736878 H,0,-1.0066051366,0.5034172588,-0.8172929228 C,0,-0.9400625317,-0.3983862024,1.7326293042 H,0,-1.7180393317,0.3355445579,1.6319765728 H,0,-1.0101191221,-0.9852193698,2.6318004973 C,0,0.6726817886,1.6365774152,1.0820034236 H,0,0.0898138359,2.5344015359,0.974272149 C,0,0.5250823086,0.8939208848,2.2468262399 H,0,0.0832097506,1.3600079184,3.1101204481 H,0,1.2633961194,0.1508644137,2.4850055999 C,0,1.1965454687,1.052454982,-0.0645167375 H,0,1.9745021704,0.3185439418,0.0363729021 H,0,1.2667752279,1.6392740416,-0.963675196 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 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(3,14) 2.0202 calculate D2E/DX2 analytically ! ! R7 R(4,15) 2.5455 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.3921 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,11) 2.0202 calculate D2E/DX2 analytically ! ! R12 R(7,12) 2.5454 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1888 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1954 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4962 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0033 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8743 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8503 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.8211 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5735 calculate D2E/DX2 analytically ! ! A9 A(3,4,15) 69.5304 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8773 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0125 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8537 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8127 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4327 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5679 calculate D2E/DX2 analytically ! ! A16 A(6,7,12) 73.0271 calculate D2E/DX2 analytically ! ! A17 A(10,9,11) 118.197 calculate D2E/DX2 analytically ! ! A18 A(10,9,14) 118.1985 calculate D2E/DX2 analytically ! ! A19 A(11,9,14) 120.4791 calculate D2E/DX2 analytically ! ! A20 A(6,11,9) 101.8648 calculate D2E/DX2 analytically ! ! A21 A(6,11,12) 100.5723 calculate D2E/DX2 analytically ! ! A22 A(6,11,13) 96.4544 calculate D2E/DX2 analytically ! ! A23 A(9,11,12) 118.9971 calculate D2E/DX2 analytically ! ! A24 A(9,11,13) 118.8578 calculate D2E/DX2 analytically ! ! A25 A(12,11,13) 113.8274 calculate D2E/DX2 analytically ! ! A26 A(7,12,11) 69.5338 calculate D2E/DX2 analytically ! ! A27 A(3,14,9) 101.8657 calculate D2E/DX2 analytically ! ! A28 A(3,14,15) 96.4358 calculate D2E/DX2 analytically ! ! A29 A(3,14,16) 100.5695 calculate D2E/DX2 analytically ! ! A30 A(5,14,9) 90.5108 calculate D2E/DX2 analytically ! ! A31 A(5,14,15) 122.6658 calculate D2E/DX2 analytically ! ! A32 A(5,14,16) 85.5444 calculate D2E/DX2 analytically ! ! A33 A(9,14,15) 118.8688 calculate D2E/DX2 analytically ! ! A34 A(9,14,16) 119.0082 calculate D2E/DX2 analytically ! ! A35 A(15,14,16) 113.8161 calculate D2E/DX2 analytically ! ! A36 A(4,15,14) 73.0228 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 18.0846 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 164.4998 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.2268 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.7647 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -35.82 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 68.4533 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -164.5061 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -18.0866 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 91.224 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 35.8151 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.7655 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -68.4549 calculate D2E/DX2 analytically ! ! D13 D(1,3,4,15) -88.0927 calculate D2E/DX2 analytically ! ! D14 D(5,3,4,15) 123.8795 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,15) 21.9269 calculate D2E/DX2 analytically ! ! D16 D(1,3,14,9) -54.9837 calculate D2E/DX2 analytically ! ! D17 D(1,3,14,15) 66.3603 calculate D2E/DX2 analytically ! ! D18 D(1,3,14,16) -177.891 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,9) -177.8816 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,15) -56.5376 calculate D2E/DX2 analytically ! ! D21 D(4,3,14,16) 59.2111 calculate D2E/DX2 analytically ! ! D22 D(3,4,15,14) -46.2022 calculate D2E/DX2 analytically ! ! D23 D(1,6,7,12) -128.6019 calculate D2E/DX2 analytically ! ! D24 D(8,6,7,12) 83.3165 calculate D2E/DX2 analytically ! ! D25 D(11,6,7,12) -21.2493 calculate D2E/DX2 analytically ! ! D26 D(1,6,11,9) 54.9831 calculate D2E/DX2 analytically ! ! D27 D(1,6,11,12) 177.879 calculate D2E/DX2 analytically ! ! D28 D(1,6,11,13) -66.355 calculate D2E/DX2 analytically ! ! D29 D(7,6,11,9) -66.3659 calculate D2E/DX2 analytically ! ! D30 D(7,6,11,12) 56.53 calculate D2E/DX2 analytically ! ! D31 D(7,6,11,13) 172.296 calculate D2E/DX2 analytically ! ! D32 D(8,6,11,9) 177.8901 calculate D2E/DX2 analytically ! ! D33 D(8,6,11,12) -59.214 calculate D2E/DX2 analytically ! ! D34 D(8,6,11,13) 56.552 calculate D2E/DX2 analytically ! ! D35 D(6,7,12,11) 46.1973 calculate D2E/DX2 analytically ! ! D36 D(10,9,11,6) 91.2149 calculate D2E/DX2 analytically ! ! D37 D(10,9,11,12) -18.1021 calculate D2E/DX2 analytically ! ! D38 D(10,9,11,13) -164.4893 calculate D2E/DX2 analytically ! ! D39 D(14,9,11,6) -68.4477 calculate D2E/DX2 analytically ! ! D40 D(14,9,11,12) -177.7647 calculate D2E/DX2 analytically ! ! D41 D(14,9,11,13) 35.8481 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,3) -91.2137 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,5) -67.0828 calculate D2E/DX2 analytically ! ! D44 D(10,9,14,15) 164.5082 calculate D2E/DX2 analytically ! ! D45 D(10,9,14,16) 18.1051 calculate D2E/DX2 analytically ! ! D46 D(11,9,14,3) 68.4485 calculate D2E/DX2 analytically ! ! D47 D(11,9,14,5) 92.5795 calculate D2E/DX2 analytically ! ! D48 D(11,9,14,15) -35.8295 calculate D2E/DX2 analytically ! ! D49 D(11,9,14,16) 177.7673 calculate D2E/DX2 analytically ! ! D50 D(6,11,12,7) -21.9262 calculate D2E/DX2 analytically ! ! D51 D(9,11,12,7) 88.1077 calculate D2E/DX2 analytically ! ! D52 D(13,11,12,7) -123.8984 calculate D2E/DX2 analytically ! ! D53 D(3,14,15,4) 21.2505 calculate D2E/DX2 analytically ! ! D54 D(5,14,15,4) 17.174 calculate D2E/DX2 analytically ! ! D55 D(9,14,15,4) 128.6166 calculate D2E/DX2 analytically ! ! D56 D(16,14,15,4) -83.3195 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 -0.416118 -0.982304 0.586041 2 1 0 0.166734 -1.880164 0.693710 3 6 0 -0.268592 -0.239868 -0.578915 4 1 0 0.173369 -0.705972 -1.442174 5 1 0 -1.006605 0.503417 -0.817293 6 6 0 -0.940063 -0.398386 1.732629 7 1 0 -1.718039 0.335545 1.631977 8 1 0 -1.010119 -0.985219 2.631800 9 6 0 0.672682 1.636577 1.082003 10 1 0 0.089814 2.534402 0.974272 11 6 0 0.525082 0.893921 2.246826 12 1 0 0.083210 1.360008 3.110120 13 1 0 1.263396 0.150864 2.485006 14 6 0 1.196545 1.052455 -0.064517 15 1 0 1.974502 0.318544 0.036373 16 1 0 1.266775 1.639274 -0.963675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075854 0.000000 3 C 1.389279 2.121238 0.000000 4 H 2.130143 2.437369 1.076010 0.000000 5 H 2.127296 3.056356 1.074226 1.801510 0.000000 6 C 1.389296 2.121324 2.412309 3.378419 2.705509 7 H 2.127371 3.056481 2.705557 3.756672 2.556021 8 H 2.130253 2.437643 3.378477 4.251575 3.756634 9 C 2.879237 3.574104 2.676881 3.479702 2.776938 10 H 3.574061 4.424140 3.199596 4.043045 2.921770 11 C 2.676619 3.199395 3.146459 4.036345 3.447809 12 H 3.479473 4.042861 4.036378 4.999979 4.164855 13 H 2.776852 2.921726 3.447791 4.164741 4.022732 14 C 2.676594 3.199323 2.020230 2.457010 2.392068 15 H 2.776582 2.921375 2.392044 2.545548 3.106433 16 H 3.479428 4.042704 2.456943 2.631479 2.545556 6 7 8 9 10 6 C 0.000000 7 H 1.074259 0.000000 8 H 1.076006 1.801448 0.000000 9 C 2.676814 2.776816 3.479584 0.000000 10 H 3.199530 2.921623 4.042893 1.075839 0.000000 11 C 2.020175 2.391949 2.456871 1.389294 2.121327 12 H 2.456933 2.545375 2.631397 2.130077 2.437436 13 H 2.392274 3.106561 2.545802 2.127135 3.056282 14 C 3.146390 3.447732 4.036287 1.389295 2.121345 15 H 3.447602 4.022574 4.164614 2.127273 3.056424 16 H 4.036366 4.164881 4.999966 2.130201 2.437649 11 12 13 14 15 11 C 0.000000 12 H 1.075995 0.000000 13 H 1.074230 1.801565 0.000000 14 C 2.412116 3.378228 2.705069 0.000000 15 H 2.705177 3.756269 2.555306 1.074254 0.000000 16 H 3.378310 4.251427 3.756165 1.075999 1.801472 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 1.412525 -0.000807 0.277610 2 1 0 1.804364 -0.000956 1.279570 3 6 0 0.977685 1.205590 -0.256822 4 1 0 1.302007 2.124995 0.198489 5 1 0 0.823455 1.277497 -1.317484 6 6 0 0.976227 -1.206719 -0.256771 7 1 0 0.821814 -1.278523 -1.317447 8 1 0 1.299360 -2.126579 0.198458 9 6 0 -1.412660 0.000804 -0.277663 10 1 0 -1.804449 0.001007 -1.279626 11 6 0 -0.977573 -1.205500 0.256814 12 1 0 -1.301936 -2.124916 -0.198410 13 1 0 -0.823649 -1.277118 1.317544 14 6 0 -0.976167 1.206615 0.256785 15 1 0 -0.821809 1.278188 1.317479 16 1 0 -1.299385 2.126510 -0.198295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5910883 4.0339244 2.4718606 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 231.7651637397 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: "\\icnas1.cc.ic.ac.uk\js4913\Chemistry\Computational Chemistry\3rd Year\3rd Year Transition States\Tutorial\Chair & Boat\a)\chairguesspartbTS.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) = -231.619322415 A.U. after 1 cycles NFock= 1 Conv=0.30D-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= 5.11D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.70D-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= 4.65D-08 6.65D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.20D-10 5.50D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 1.32D-11 1.01D-06. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.70D-12 3.89D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.83D-14 7.98D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-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 7.78D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.96D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 300 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15037 Alpha occ. eigenvalues -- -11.15033 -1.10056 -1.03225 -0.95524 -0.87201 Alpha occ. eigenvalues -- -0.76461 -0.74766 -0.65471 -0.63081 -0.60683 Alpha occ. eigenvalues -- -0.57219 -0.52886 -0.50795 -0.50755 -0.50295 Alpha occ. eigenvalues -- -0.47903 -0.33716 -0.28103 Alpha virt. eigenvalues -- 0.14409 0.20686 0.28003 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34112 0.37757 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38825 0.41867 0.53025 0.53982 Alpha virt. eigenvalues -- 0.57307 0.57350 0.88003 0.88847 0.89370 Alpha virt. eigenvalues -- 0.93601 0.97947 0.98262 1.06956 1.07131 Alpha virt. eigenvalues -- 1.07493 1.09164 1.12126 1.14699 1.20026 Alpha virt. eigenvalues -- 1.26122 1.28946 1.29573 1.31544 1.33175 Alpha virt. eigenvalues -- 1.34291 1.38374 1.40630 1.41956 1.43378 Alpha virt. eigenvalues -- 1.45971 1.48859 1.61261 1.62729 1.67695 Alpha virt. eigenvalues -- 1.77721 1.95858 2.00057 2.28244 2.30820 Alpha virt. eigenvalues -- 2.75440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303760 0.407689 0.438440 -0.044486 -0.049724 0.438429 2 H 0.407689 0.468721 -0.042382 -0.002379 0.002274 -0.042368 3 C 0.438440 -0.042382 5.373276 0.387642 0.397085 -0.112871 4 H -0.044486 -0.002379 0.387642 0.471765 -0.024072 0.003386 5 H -0.049724 0.002274 0.397085 -0.024072 0.474372 0.000555 6 C 0.438429 -0.042368 -0.112871 0.003386 0.000555 5.373225 7 H -0.049717 0.002273 0.000555 -0.000042 0.001854 0.397080 8 H -0.044468 -0.002377 0.003385 -0.000062 -0.000042 0.387634 9 C -0.052634 0.000010 -0.055810 0.001083 -0.006388 -0.055820 10 H 0.000009 0.000004 0.000215 -0.000016 0.000398 0.000217 11 C -0.055837 0.000216 -0.018456 0.000187 0.000461 0.093341 12 H 0.001084 -0.000016 0.000187 0.000000 -0.000011 -0.010566 13 H -0.006392 0.000398 0.000461 -0.000011 -0.000005 -0.021013 14 C -0.055838 0.000217 0.093290 -0.010555 -0.021015 -0.018459 15 H -0.006396 0.000398 -0.021025 -0.000563 0.000960 0.000461 16 H 0.001084 -0.000016 -0.010561 -0.000292 -0.000564 0.000187 7 8 9 10 11 12 1 C -0.049717 -0.044468 -0.052634 0.000009 -0.055837 0.001084 2 H 0.002273 -0.002377 0.000010 0.000004 0.000216 -0.000016 3 C 0.000555 0.003385 -0.055810 0.000215 -0.018456 0.000187 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000187 0.000000 5 H 0.001854 -0.000042 -0.006388 0.000398 0.000461 -0.000011 6 C 0.397080 0.387634 -0.055820 0.000217 0.093341 -0.010566 7 H 0.474396 -0.024080 -0.006389 0.000398 -0.021025 -0.000563 8 H -0.024080 0.471756 0.001084 -0.000016 -0.010560 -0.000292 9 C -0.006389 0.001084 5.303802 0.407693 0.438396 -0.044489 10 H 0.000398 -0.000016 0.407693 0.468733 -0.042373 -0.002379 11 C -0.021025 -0.010560 0.438396 -0.042373 5.373333 0.387642 12 H -0.000563 -0.000292 -0.044489 -0.002379 0.387642 0.471775 13 H 0.000960 -0.000563 -0.049750 0.002275 0.397088 -0.024064 14 C 0.000461 0.000187 0.438466 -0.042369 -0.112946 0.003390 15 H -0.000005 -0.000011 -0.049731 0.002274 0.000553 -0.000042 16 H -0.000011 0.000000 -0.044470 -0.002377 0.003388 -0.000062 13 14 15 16 1 C -0.006392 -0.055838 -0.006396 0.001084 2 H 0.000398 0.000217 0.000398 -0.000016 3 C 0.000461 0.093290 -0.021025 -0.010561 4 H -0.000011 -0.010555 -0.000563 -0.000292 5 H -0.000005 -0.021015 0.000960 -0.000564 6 C -0.021013 -0.018459 0.000461 0.000187 7 H 0.000960 0.000461 -0.000005 -0.000011 8 H -0.000563 0.000187 -0.000011 0.000000 9 C -0.049750 0.438466 -0.049731 -0.044470 10 H 0.002275 -0.042369 0.002274 -0.002377 11 C 0.397088 -0.112946 0.000553 0.003388 12 H -0.024064 0.003390 -0.000042 -0.000062 13 H 0.474406 0.000551 0.001858 -0.000042 14 C 0.000551 5.373291 0.397083 0.387636 15 H 0.001858 0.397083 0.474424 -0.024077 16 H -0.000042 0.387636 -0.024077 0.471769 Mulliken charges: 1 1 C -0.225004 2 H 0.207338 3 C -0.433431 4 H 0.218414 5 H 0.223862 6 C -0.433420 7 H 0.223853 8 H 0.218425 9 C -0.225055 10 H 0.207315 11 C -0.433408 12 H 0.218407 13 H 0.223843 14 C -0.433389 15 H 0.223839 16 H 0.218409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017665 3 C 0.008846 6 C 0.008858 9 C -0.017740 11 C 0.008842 14 C 0.008859 APT charges: 1 1 C -0.212433 2 H 0.027476 3 C 0.084134 4 H 0.018037 5 H -0.009701 6 C 0.084111 7 H -0.009708 8 H 0.018044 9 C -0.212622 10 H 0.027496 11 C 0.084338 12 H 0.018000 13 H -0.009742 14 C 0.084289 15 H -0.009738 16 H 0.018020 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184957 3 C 0.092470 6 C 0.092447 9 C -0.185126 11 C 0.092596 14 C 0.092570 Electronic spatial extent (au): = 569.8525 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3759 YY= -35.6432 ZZ= -36.8766 XY= 0.0058 XZ= 2.0262 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3220 ZZ= 2.0887 XY= 0.0058 XZ= 2.0262 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0017 YYY= 0.0005 ZZZ= 0.0001 XYY= 0.0012 XXY= -0.0001 XXZ= 0.0008 XZZ= -0.0005 YZZ= 0.0000 YYZ= -0.0014 XYZ= 0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6238 YYYY= -308.1957 ZZZZ= -86.4978 XXXY= 0.0395 XXXZ= 13.2398 YYYX= 0.0098 YYYZ= -0.0042 ZZZX= 2.6563 ZZZY= -0.0012 XXYY= -111.4770 XXZZ= -73.4604 YYZZ= -68.8242 XXYZ= -0.0027 YYXZ= 4.0261 ZZXY= 0.0032 N-N= 2.317651637397D+02 E-N=-1.001871132227D+03 KE= 2.312268433012D+02 Exact polarizability: 64.167 0.006 70.931 5.809 -0.002 49.762 Approx polarizability: 63.882 0.005 69.179 7.404 -0.003 45.876 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 --- -817.9206 -3.8676 0.0007 0.0008 0.0009 0.5744 Low frequencies --- 3.2966 209.5443 396.0907 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0536655 2.5578560 0.4526002 Diagonal vibrational hyperpolarizability: 0.0330386 -0.0114651 0.0016542 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 -- -817.9206 209.5443 396.0907 Red. masses -- 9.8852 2.2189 6.7644 Frc consts -- 3.8964 0.0574 0.6253 IR Inten -- 5.8818 1.5753 0.0000 Raman Activ -- 0.0000 0.0000 16.8665 Depolar (P) -- 0.3653 0.7408 0.3849 Depolar (U) -- 0.5351 0.8511 0.5559 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 0.20 -0.05 -0.05 -0.16 0.20 -0.15 0.16 0.02 -0.01 8 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 0.25 -0.01 -0.02 9 6 0.00 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 0.20 -0.05 -0.05 -0.16 0.20 -0.15 -0.16 -0.02 0.01 16 1 0.00 0.02 -0.04 -0.02 -0.05 -0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.2611 422.0994 497.1364 Red. masses -- 4.3760 1.9981 1.8038 Frc consts -- 0.4532 0.2097 0.2627 IR Inten -- 0.0000 6.3562 0.0000 Raman Activ -- 17.2070 0.0000 3.8770 Depolar (P) -- 0.7500 0.6540 0.5420 Depolar (U) -- 0.8571 0.7908 0.7030 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 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 8 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 13 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 14 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1772 574.8658 876.2278 Red. masses -- 1.5774 2.6380 1.6020 Frc consts -- 0.2593 0.5136 0.7247 IR Inten -- 1.2906 0.0000 171.0749 Raman Activ -- 0.0000 36.2466 0.0559 Depolar (P) -- 0.4293 0.7495 0.7194 Depolar (U) -- 0.6007 0.8568 0.8368 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 -0.34 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 -0.01 7 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 0.13 -0.03 -0.03 8 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 -0.34 -0.03 0.10 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 0.19 -0.27 -0.01 0.11 -0.11 -0.09 0.15 -0.04 -0.03 16 1 0.00 0.03 0.24 0.06 0.01 0.02 -0.39 -0.03 0.13 10 11 12 A A A Frequencies -- 876.7160 905.3437 909.7076 Red. masses -- 1.3923 1.1817 1.1449 Frc consts -- 0.6305 0.5707 0.5582 IR Inten -- 0.9898 30.2142 0.0000 Raman Activ -- 9.6936 0.0000 0.7415 Depolar (P) -- 0.7218 0.4189 0.7500 Depolar (U) -- 0.8384 0.5905 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 0.25 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 -0.15 0.06 0.04 0.18 0.03 -0.05 -0.29 0.20 0.07 8 1 0.33 -0.02 -0.16 0.42 0.02 -0.17 0.21 -0.11 -0.26 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 0.21 0.11 -0.26 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 0.13 -0.05 -0.03 0.18 0.03 -0.05 0.29 -0.20 -0.07 16 1 -0.28 0.02 0.15 0.42 0.02 -0.17 -0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.2012 1087.1417 1097.1223 Red. masses -- 1.2973 1.9471 1.2731 Frc consts -- 0.7940 1.3558 0.9028 IR Inten -- 3.4719 0.0002 38.3630 Raman Activ -- 0.0000 36.5250 0.0001 Depolar (P) -- 0.1990 0.1283 0.0761 Depolar (U) -- 0.3320 0.2274 0.1415 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 -0.02 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 0.24 -0.29 -0.10 -0.03 -0.09 0.01 0.24 -0.08 -0.05 8 1 -0.01 0.15 0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 9 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 -0.20 0.00 -0.33 0.00 0.19 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 0.24 -0.29 -0.10 0.02 0.09 -0.01 0.24 -0.08 -0.05 16 1 -0.01 0.15 0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.5051 1135.3649 1137.4546 Red. masses -- 1.0523 1.7031 1.0261 Frc consts -- 0.7605 1.2935 0.7822 IR Inten -- 0.0000 4.2841 2.7779 Raman Activ -- 3.5629 0.0000 0.0000 Depolar (P) -- 0.7500 0.6485 0.5594 Depolar (U) -- 0.8571 0.7868 0.7175 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 0.27 -0.09 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 0.23 0.25 -0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 8 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.09 -0.24 -0.12 -0.05 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 0.26 -0.10 0.24 -0.12 0.06 13 1 0.23 -0.25 -0.02 0.04 -0.02 -0.04 -0.35 0.18 0.08 14 6 -0.01 0.01 -0.03 0.02 -0.11 -0.02 0.01 -0.01 -0.01 15 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 0.35 0.18 -0.08 16 1 0.26 0.16 0.10 -0.31 -0.26 -0.10 -0.24 -0.12 -0.05 19 20 21 A A A Frequencies -- 1165.0229 1222.0527 1247.4880 Red. masses -- 1.2572 1.1710 1.2330 Frc consts -- 1.0054 1.0303 1.1306 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9943 12.6577 7.7111 Depolar (P) -- 0.6654 0.0866 0.7500 Depolar (U) -- 0.7991 0.1594 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 0.03 -0.02 0.01 0.34 -0.07 -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 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 8 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 11 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 12 1 0.40 -0.20 0.00 -0.03 0.02 -0.01 -0.34 0.07 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 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 16 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 22 23 24 A A A Frequencies -- 1267.2694 1367.7786 1391.5618 Red. masses -- 1.3421 1.4593 1.8716 Frc consts -- 1.2699 1.6086 2.1353 IR Inten -- 6.2045 2.9392 0.0000 Raman Activ -- 0.0000 0.0000 23.9055 Depolar (P) -- 0.2648 0.6977 0.2110 Depolar (U) -- 0.4187 0.8219 0.3485 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 0.19 -0.19 0.02 -0.19 0.39 -0.03 6 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 7 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 8 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 12 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 13 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 14 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 15 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 0.19 0.39 0.03 16 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.7905 1414.4366 1575.1765 Red. masses -- 1.3656 1.9617 1.4009 Frc consts -- 1.6037 2.3124 2.0479 IR Inten -- 0.0000 1.1713 4.9056 Raman Activ -- 26.1040 0.0001 0.0000 Depolar (P) -- 0.7500 0.2804 0.7406 Depolar (U) -- 0.8571 0.4380 0.8509 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 4 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 5 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 6 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 7 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 8 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 12 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 13 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 15 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9373 1677.6783 1679.4507 Red. masses -- 1.2443 1.4319 1.2231 Frc consts -- 1.8907 2.3745 2.0326 IR Inten -- 0.0000 0.2024 11.5337 Raman Activ -- 18.2981 0.0001 0.0032 Depolar (P) -- 0.7500 0.7500 0.7465 Depolar (U) -- 0.8571 0.8571 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 3 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.05 0.03 4 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.31 5 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.32 0.04 6 6 0.00 0.00 -0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 7 1 -0.08 0.26 -0.02 -0.11 0.33 -0.03 0.07 -0.33 0.05 8 1 0.07 0.19 0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.32 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 -0.30 -0.07 0.15 -0.32 13 1 -0.08 -0.26 -0.02 0.11 0.35 0.03 0.07 0.33 0.05 14 6 0.00 0.00 0.02 0.01 -0.07 -0.02 0.01 0.06 0.03 15 1 0.08 -0.26 0.02 -0.10 0.33 -0.03 0.08 -0.34 0.05 16 1 -0.07 -0.19 -0.29 -0.01 0.08 0.28 -0.07 -0.15 -0.33 31 32 33 A A A Frequencies -- 1680.6901 1731.9074 3299.1324 Red. masses -- 1.2185 2.5154 1.0604 Frc consts -- 2.0279 4.4454 6.8002 IR Inten -- 0.0020 0.0000 19.0007 Raman Activ -- 18.7560 3.3116 0.0079 Depolar (P) -- 0.7470 0.7500 0.3762 Depolar (U) -- 0.8552 0.8571 0.5467 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 0.33 0.03 -0.02 0.22 -0.11 -0.32 -0.17 5 1 -0.07 -0.33 -0.05 -0.04 -0.32 -0.06 0.04 -0.01 0.26 6 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 -0.03 -0.01 7 1 -0.07 0.33 -0.05 0.04 -0.32 0.06 0.04 0.01 0.26 8 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 9 6 -0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 10 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 0.26 11 6 0.01 -0.05 0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 12 1 -0.06 0.15 -0.32 -0.03 0.02 -0.22 -0.11 -0.32 -0.16 13 1 0.07 0.32 0.05 0.04 0.32 0.06 0.04 -0.01 0.25 14 6 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 -0.03 -0.01 15 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 0.04 0.01 0.26 16 1 -0.06 -0.15 -0.32 0.03 0.02 0.22 -0.11 0.32 -0.17 34 35 36 A A A Frequencies -- 3299.6055 3303.9536 3305.9770 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7922 6.8388 6.8071 IR Inten -- 0.0004 0.0016 42.1952 Raman Activ -- 48.7708 149.7560 0.0004 Depolar (P) -- 0.7498 0.2666 0.5028 Depolar (U) -- 0.8570 0.4210 0.6691 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 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 8 1 0.11 -0.32 0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 9 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.14 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 -0.34 14 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 15 1 0.05 0.01 0.32 0.04 0.01 0.23 0.06 0.02 0.33 16 1 -0.11 0.32 -0.17 -0.10 0.30 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.9170 3319.4859 3372.4335 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0511 7.0356 7.4690 IR Inten -- 26.5354 0.0118 6.2355 Raman Activ -- 0.1595 319.3087 0.0026 Depolar (P) -- 0.1176 0.1421 0.7273 Depolar (U) -- 0.2105 0.2488 0.8421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.04 0.00 0.00 0.00 2 1 0.23 0.00 0.59 0.20 0.00 0.51 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 0.08 0.04 0.04 0.12 0.06 0.10 0.29 0.14 5 1 -0.04 0.01 -0.22 -0.04 0.01 -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 -0.04 -0.01 -0.22 -0.04 -0.01 -0.26 -0.06 -0.03 -0.37 8 1 0.02 -0.08 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.23 0.00 0.57 -0.21 0.00 -0.53 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 0.27 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 -0.04 -0.01 -0.21 0.04 0.02 0.27 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3378.0482 3378.4520 3382.9545 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4931 7.4890 7.4992 IR Inten -- 0.0023 0.0004 43.3069 Raman Activ -- 122.8885 94.9667 0.0074 Depolar (P) -- 0.6481 0.7416 0.5933 Depolar (U) -- 0.7865 0.8516 0.7448 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 0.15 0.02 0.00 0.04 -0.06 0.00 -0.16 3 6 -0.01 -0.02 -0.03 -0.02 -0.03 -0.05 0.01 0.02 0.04 4 1 0.07 0.21 0.10 0.11 0.34 0.16 -0.09 -0.27 -0.13 5 1 0.04 -0.02 0.25 0.07 -0.03 0.45 -0.06 0.03 -0.36 6 6 -0.02 0.03 -0.05 0.01 -0.01 0.03 0.01 -0.02 0.04 7 1 0.07 0.03 0.43 -0.04 -0.02 -0.27 -0.06 -0.03 -0.36 8 1 0.12 -0.35 0.17 -0.07 0.20 -0.09 -0.09 0.26 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 -0.01 0.00 -0.04 -0.06 0.00 -0.16 11 6 0.01 0.02 0.03 0.02 0.03 0.05 0.01 0.02 0.04 12 1 -0.07 -0.20 -0.10 -0.12 -0.34 -0.16 -0.09 -0.27 -0.13 13 1 -0.04 0.02 -0.24 -0.07 0.03 -0.45 -0.06 0.03 -0.37 14 6 0.02 -0.03 0.05 -0.01 0.01 -0.03 0.01 -0.02 0.04 15 1 -0.07 -0.03 -0.43 0.04 0.02 0.28 -0.06 -0.03 -0.36 16 1 -0.11 0.34 -0.16 0.07 -0.20 0.10 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 -- 393.09660 447.39093 730.11446 X 0.99990 0.00040 0.01382 Y -0.00040 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19360 0.11863 Rotational constants (GHZ): 4.59109 4.03392 2.47186 1 imaginary frequencies ignored. Zero-point vibrational energy 400714.1 (Joules/Mol) 95.77296 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.49 569.89 603.22 607.31 715.27 (Kelvin) 759.93 827.10 1260.69 1261.40 1302.59 1308.86 1466.40 1564.15 1578.51 1593.45 1633.53 1636.54 1676.21 1758.26 1794.85 1823.32 1967.93 2002.14 2031.25 2035.06 2266.32 2310.58 2413.80 2416.35 2418.14 2491.83 4746.71 4747.39 4753.65 4756.56 4772.30 4775.99 4852.17 4860.25 4860.83 4867.31 Zero-point correction= 0.152624 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124118 Sum of electronic and zero-point Energies= -231.466698 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460395 Sum of electronic and thermal Free Energies= -231.495204 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.847 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.885 7.777 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.894 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 0.812115D-57 -57.090383 -131.455464 Total V=0 0.129301D+14 13.111600 30.190576 Vib (Bot) 0.216613D-69 -69.664315 -160.408014 Vib (Bot) 1 0.948022D+00 -0.023182 -0.053378 Vib (Bot) 2 0.451273D+00 -0.345561 -0.795684 Vib (Bot) 3 0.419043D+00 -0.377741 -0.869781 Vib (Bot) 4 0.415322D+00 -0.381615 -0.878700 Vib (Bot) 5 0.331439D+00 -0.479596 -1.104312 Vib (Bot) 6 0.303308D+00 -0.518116 -1.193006 Vib (Bot) 7 0.266436D+00 -0.574407 -1.322621 Vib (V=0) 0.344880D+01 0.537668 1.238026 Vib (V=0) 1 0.157180D+01 0.196396 0.452218 Vib (V=0) 2 0.117353D+01 0.069495 0.160019 Vib (V=0) 3 0.115238D+01 0.061595 0.141828 Vib (V=0) 4 0.114999D+01 0.060696 0.139757 Vib (V=0) 5 0.109988D+01 0.041344 0.095198 Vib (V=0) 6 0.108480D+01 0.035351 0.081399 Vib (V=0) 7 0.106656D+01 0.027985 0.064437 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128273D+06 5.108135 11.761916 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001564 0.000026349 0.000002329 2 1 -0.000008139 0.000000814 0.000007961 3 6 -0.000001488 -0.000022922 0.000000212 4 1 -0.000006316 0.000011873 0.000005577 5 1 -0.000009894 0.000002365 -0.000005834 6 6 0.000003642 0.000017214 0.000024179 7 1 0.000001524 -0.000019717 -0.000014032 8 1 0.000001889 -0.000007265 -0.000015599 9 6 -0.000035806 -0.000089751 -0.000047098 10 1 0.000004710 0.000007962 -0.000002716 11 6 0.000018029 0.000060670 0.000024967 12 1 0.000006360 -0.000020185 0.000016694 13 1 -0.000015008 -0.000020507 0.000024194 14 6 0.000043813 0.000045074 -0.000018789 15 1 -0.000002174 0.000009997 -0.000002193 16 1 0.000000422 -0.000001969 0.000000148 ------------------------------------------------------------------- Cartesian Forces: Max 0.000089751 RMS 0.000023338 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000039412 RMS 0.000010012 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 --- -0.05591 0.00478 0.00905 0.01155 0.01405 Eigenvalues --- 0.01464 0.01520 0.01800 0.02554 0.02680 Eigenvalues --- 0.03192 0.03428 0.03680 0.03893 0.04641 Eigenvalues --- 0.05298 0.05714 0.05897 0.06310 0.06787 Eigenvalues --- 0.07155 0.07786 0.08744 0.10582 0.13702 Eigenvalues --- 0.14001 0.14639 0.16048 0.31461 0.33244 Eigenvalues --- 0.34558 0.34956 0.36059 0.36923 0.38719 Eigenvalues --- 0.38939 0.39318 0.39358 0.39615 0.44630 Eigenvalues --- 0.51399 0.54353 Eigenvectors required to have negative eigenvalues: R11 R6 D14 D23 D55 1 0.47993 -0.42226 0.17755 0.16300 0.14207 R12 R7 R3 R8 R14 1 0.14104 -0.13803 -0.13749 -0.13612 -0.13587 Angle between quadratic step and forces= 52.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013851 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62536 0.00001 0.00000 -0.00002 -0.00002 2.62534 R3 2.62539 -0.00001 0.00000 -0.00005 -0.00005 2.62534 R4 2.03337 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R5 2.02999 0.00000 0.00000 0.00003 0.00003 2.03002 R6 3.81768 0.00000 0.00000 0.00038 0.00038 3.81806 R7 4.81039 0.00000 0.00000 0.00022 0.00022 4.81060 R8 4.52035 0.00001 0.00000 0.00035 0.00035 4.52070 R9 2.03006 -0.00002 0.00000 -0.00004 -0.00004 2.03002 R10 2.03336 -0.00001 0.00000 -0.00003 -0.00003 2.03333 R11 3.81758 -0.00001 0.00000 0.00049 0.00049 3.81806 R12 4.81006 0.00001 0.00000 0.00054 0.00054 4.81060 R13 2.03304 0.00000 0.00000 0.00002 0.00002 2.03306 R14 2.62538 0.00003 0.00000 -0.00005 -0.00005 2.62534 R15 2.62539 -0.00001 0.00000 -0.00005 -0.00005 2.62534 R16 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R17 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R18 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R19 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 A1 2.06278 0.00001 0.00000 0.00004 0.00004 2.06283 A2 2.06290 -0.00001 0.00000 -0.00007 -0.00007 2.06283 A3 2.10305 0.00000 0.00000 0.00009 0.00009 2.10314 A4 2.07700 0.00001 0.00000 0.00008 0.00008 2.07707 A5 2.07475 0.00000 0.00000 0.00000 0.00000 2.07474 A6 1.77762 0.00000 0.00000 0.00000 0.00000 1.77762 A7 1.98655 -0.00001 0.00000 -0.00004 -0.00004 1.98651 A8 1.75534 -0.00001 0.00000 -0.00005 -0.00005 1.75528 A9 1.21353 0.00001 0.00000 0.00010 0.00010 1.21363 A10 2.07480 -0.00001 0.00000 -0.00006 -0.00006 2.07474 A11 2.07716 0.00000 0.00000 -0.00008 -0.00008 2.07707 A12 1.77768 0.00000 0.00000 -0.00006 -0.00006 1.77762 A13 1.98641 0.00000 0.00000 0.00011 0.00011 1.98651 A14 1.68307 0.00001 0.00000 0.00009 0.00009 1.68316 A15 1.75524 0.00000 0.00000 0.00004 0.00004 1.75528 A16 1.27456 -0.00001 0.00000 -0.00005 -0.00005 1.27451 A17 2.06293 -0.00001 0.00000 -0.00010 -0.00010 2.06283 A18 2.06295 -0.00002 0.00000 -0.00012 -0.00012 2.06283 A19 2.10276 0.00004 0.00000 0.00039 0.00039 2.10314 A20 1.77788 -0.00002 0.00000 -0.00025 -0.00025 1.77762 A21 1.75532 0.00000 0.00000 -0.00003 -0.00003 1.75528 A22 1.68345 0.00000 0.00000 -0.00029 -0.00029 1.68316 A23 2.07689 0.00002 0.00000 0.00018 0.00018 2.07707 A24 2.07446 0.00001 0.00000 0.00028 0.00028 2.07474 A25 1.98666 -0.00002 0.00000 -0.00015 -0.00015 1.98651 A26 1.21359 0.00000 0.00000 0.00004 0.00004 1.21363 A27 1.77789 -0.00002 0.00000 -0.00027 -0.00027 1.77762 A28 1.68312 0.00001 0.00000 0.00004 0.00004 1.68316 A29 1.75527 0.00000 0.00000 0.00001 0.00001 1.75528 A30 1.57971 -0.00001 0.00000 -0.00018 -0.00018 1.57954 A31 2.14092 0.00001 0.00000 -0.00001 -0.00001 2.14092 A32 1.49303 0.00000 0.00000 -0.00006 -0.00006 1.49297 A33 2.07465 -0.00001 0.00000 0.00009 0.00009 2.07474 A34 2.07709 0.00001 0.00000 -0.00001 -0.00001 2.07707 A35 1.98647 0.00000 0.00000 0.00005 0.00005 1.98651 A36 1.27449 -0.00001 0.00000 0.00002 0.00002 1.27451 D1 0.31564 0.00000 0.00000 -0.00007 -0.00007 0.31556 D2 2.87106 0.00000 0.00000 -0.00003 -0.00003 2.87103 D3 -1.59221 0.00000 0.00000 -0.00004 -0.00004 -1.59224 D4 3.10258 0.00001 0.00000 0.00010 0.00010 3.10268 D5 -0.62518 0.00000 0.00000 0.00015 0.00015 -0.62503 D6 1.19474 0.00001 0.00000 0.00014 0.00014 1.19487 D7 -2.87117 0.00001 0.00000 0.00014 0.00014 -2.87103 D8 -0.31567 0.00000 0.00000 0.00011 0.00011 -0.31556 D9 1.59216 0.00000 0.00000 0.00009 0.00009 1.59224 D10 0.62509 0.00000 0.00000 -0.00006 -0.00006 0.62503 D11 -3.10259 -0.00001 0.00000 -0.00009 -0.00009 -3.10268 D12 -1.19476 -0.00001 0.00000 -0.00011 -0.00011 -1.19487 D13 -1.53751 -0.00001 0.00000 -0.00007 -0.00007 -1.53758 D14 2.16211 0.00000 0.00000 -0.00012 -0.00012 2.16199 D15 0.38270 0.00000 0.00000 -0.00007 -0.00007 0.38262 D16 -0.95965 0.00002 0.00000 0.00015 0.00015 -0.95950 D17 1.15821 0.00001 0.00000 0.00019 0.00019 1.15839 D18 -3.10478 0.00001 0.00000 0.00025 0.00025 -3.10453 D19 -3.10462 0.00001 0.00000 0.00009 0.00009 -3.10453 D20 -0.98677 0.00000 0.00000 0.00013 0.00013 -0.98664 D21 1.03343 0.00000 0.00000 0.00019 0.00019 1.03362 D22 -0.80638 0.00000 0.00000 0.00007 0.00007 -0.80631 D23 -2.24453 -0.00001 0.00000 0.00007 0.00007 -2.24446 D24 1.45415 0.00000 0.00000 0.00015 0.00015 1.45430 D25 -0.37087 0.00000 0.00000 0.00003 0.00003 -0.37084 D26 0.95964 -0.00002 0.00000 -0.00014 -0.00014 0.95950 D27 3.10457 0.00000 0.00000 -0.00004 -0.00004 3.10453 D28 -1.15811 -0.00002 0.00000 -0.00028 -0.00028 -1.15839 D29 -1.15830 -0.00001 0.00000 -0.00009 -0.00009 -1.15839 D30 0.98664 0.00001 0.00000 0.00001 0.00001 0.98664 D31 3.00713 -0.00001 0.00000 -0.00023 -0.00023 3.00690 D32 3.10477 -0.00001 0.00000 -0.00023 -0.00023 3.10453 D33 -1.03348 0.00000 0.00000 -0.00014 -0.00014 -1.03362 D34 0.98702 -0.00002 0.00000 -0.00038 -0.00038 0.98664 D35 0.80630 0.00000 0.00000 0.00002 0.00002 0.80631 D36 1.59200 0.00000 0.00000 0.00024 0.00024 1.59224 D37 -0.31594 0.00001 0.00000 0.00038 0.00038 -0.31556 D38 -2.87088 -0.00001 0.00000 -0.00015 -0.00015 -2.87103 D39 -1.19464 -0.00001 0.00000 -0.00024 -0.00024 -1.19487 D40 -3.10258 0.00000 0.00000 -0.00010 -0.00010 -3.10268 D41 0.62567 -0.00002 0.00000 -0.00064 -0.00064 0.62503 D42 -1.59198 -0.00001 0.00000 -0.00026 -0.00026 -1.59224 D43 -1.17082 0.00000 0.00000 -0.00027 -0.00027 -1.17108 D44 2.87121 0.00000 0.00000 -0.00018 -0.00018 2.87103 D45 0.31599 -0.00001 0.00000 -0.00043 -0.00043 0.31556 D46 1.19465 0.00000 0.00000 0.00022 0.00022 1.19487 D47 1.61582 0.00001 0.00000 0.00022 0.00022 1.61604 D48 -0.62534 0.00001 0.00000 0.00031 0.00031 -0.62503 D49 3.10263 0.00000 0.00000 0.00006 0.00006 3.10268 D50 -0.38268 0.00000 0.00000 0.00006 0.00006 -0.38262 D51 1.53777 -0.00002 0.00000 -0.00019 -0.00019 1.53758 D52 -2.16243 0.00001 0.00000 0.00045 0.00045 -2.16199 D53 0.37089 0.00000 0.00000 -0.00005 -0.00005 0.37084 D54 0.29974 0.00000 0.00000 -0.00015 -0.00015 0.29960 D55 2.24478 -0.00002 0.00000 -0.00032 -0.00032 2.24446 D56 -1.45420 -0.00001 0.00000 -0.00010 -0.00010 -1.45430 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-6.264421D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -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(3,14) 2.0202 -DE/DX = 0.0 ! ! R7 R(4,15) 2.5455 -DE/DX = 0.0 ! ! R8 R(5,14) 2.3921 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R10 R(6,8) 1.076 -DE/DX = 0.0 ! ! R11 R(6,11) 2.0202 -DE/DX = 0.0 ! ! R12 R(7,12) 2.5454 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R16 R(11,12) 1.076 -DE/DX = 0.0 ! ! R17 R(11,13) 1.0742 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R19 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1888 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1954 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4962 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0033 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8743 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8503 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8211 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5735 -DE/DX = 0.0 ! ! A9 A(3,4,15) 69.5304 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8773 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0125 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8537 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8127 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4327 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5679 -DE/DX = 0.0 ! ! A16 A(6,7,12) 73.0271 -DE/DX = 0.0 ! ! A17 A(10,9,11) 118.197 -DE/DX = 0.0 ! ! A18 A(10,9,14) 118.1985 -DE/DX = 0.0 ! ! A19 A(11,9,14) 120.4791 -DE/DX = 0.0 ! ! A20 A(6,11,9) 101.8648 -DE/DX = 0.0 ! ! A21 A(6,11,12) 100.5723 -DE/DX = 0.0 ! ! A22 A(6,11,13) 96.4544 -DE/DX = 0.0 ! ! A23 A(9,11,12) 118.9971 -DE/DX = 0.0 ! ! A24 A(9,11,13) 118.8578 -DE/DX = 0.0 ! ! A25 A(12,11,13) 113.8274 -DE/DX = 0.0 ! ! A26 A(7,12,11) 69.5338 -DE/DX = 0.0 ! ! A27 A(3,14,9) 101.8657 -DE/DX = 0.0 ! ! A28 A(3,14,15) 96.4358 -DE/DX = 0.0 ! ! A29 A(3,14,16) 100.5695 -DE/DX = 0.0 ! ! A30 A(5,14,9) 90.5108 -DE/DX = 0.0 ! ! A31 A(5,14,15) 122.6658 -DE/DX = 0.0 ! ! A32 A(5,14,16) 85.5444 -DE/DX = 0.0 ! ! A33 A(9,14,15) 118.8688 -DE/DX = 0.0 ! ! A34 A(9,14,16) 119.0082 -DE/DX = 0.0 ! ! A35 A(15,14,16) 113.8161 -DE/DX = 0.0 ! ! A36 A(4,15,14) 73.0228 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0846 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4998 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -91.2268 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7647 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.82 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 68.4533 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.5061 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0866 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 91.224 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.8151 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7655 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -68.4549 -DE/DX = 0.0 ! ! D13 D(1,3,4,15) -88.0927 -DE/DX = 0.0 ! ! D14 D(5,3,4,15) 123.8795 -DE/DX = 0.0 ! ! D15 D(14,3,4,15) 21.9269 -DE/DX = 0.0 ! ! D16 D(1,3,14,9) -54.9837 -DE/DX = 0.0 ! ! D17 D(1,3,14,15) 66.3603 -DE/DX = 0.0 ! ! D18 D(1,3,14,16) -177.891 -DE/DX = 0.0 ! ! D19 D(4,3,14,9) -177.8816 -DE/DX = 0.0 ! ! D20 D(4,3,14,15) -56.5376 -DE/DX = 0.0 ! ! D21 D(4,3,14,16) 59.2111 -DE/DX = 0.0 ! ! D22 D(3,4,15,14) -46.2022 -DE/DX = 0.0 ! ! D23 D(1,6,7,12) -128.6019 -DE/DX = 0.0 ! ! D24 D(8,6,7,12) 83.3165 -DE/DX = 0.0 ! ! D25 D(11,6,7,12) -21.2493 -DE/DX = 0.0 ! ! D26 D(1,6,11,9) 54.9831 -DE/DX = 0.0 ! ! D27 D(1,6,11,12) 177.879 -DE/DX = 0.0 ! ! D28 D(1,6,11,13) -66.355 -DE/DX = 0.0 ! ! D29 D(7,6,11,9) -66.3659 -DE/DX = 0.0 ! ! D30 D(7,6,11,12) 56.53 -DE/DX = 0.0 ! ! D31 D(7,6,11,13) 172.296 -DE/DX = 0.0 ! ! D32 D(8,6,11,9) 177.8901 -DE/DX = 0.0 ! ! D33 D(8,6,11,12) -59.214 -DE/DX = 0.0 ! ! D34 D(8,6,11,13) 56.552 -DE/DX = 0.0 ! ! D35 D(6,7,12,11) 46.1973 -DE/DX = 0.0 ! ! D36 D(10,9,11,6) 91.2149 -DE/DX = 0.0 ! ! D37 D(10,9,11,12) -18.1021 -DE/DX = 0.0 ! ! D38 D(10,9,11,13) -164.4893 -DE/DX = 0.0 ! ! D39 D(14,9,11,6) -68.4477 -DE/DX = 0.0 ! ! D40 D(14,9,11,12) -177.7647 -DE/DX = 0.0 ! ! D41 D(14,9,11,13) 35.8481 -DE/DX = 0.0 ! ! D42 D(10,9,14,3) -91.2137 -DE/DX = 0.0 ! ! D43 D(10,9,14,5) -67.0828 -DE/DX = 0.0 ! ! D44 D(10,9,14,15) 164.5082 -DE/DX = 0.0 ! ! D45 D(10,9,14,16) 18.1051 -DE/DX = 0.0 ! ! D46 D(11,9,14,3) 68.4485 -DE/DX = 0.0 ! ! D47 D(11,9,14,5) 92.5795 -DE/DX = 0.0 ! ! D48 D(11,9,14,15) -35.8295 -DE/DX = 0.0 ! ! D49 D(11,9,14,16) 177.7673 -DE/DX = 0.0 ! ! D50 D(6,11,12,7) -21.9262 -DE/DX = 0.0 ! ! D51 D(9,11,12,7) 88.1077 -DE/DX = 0.0 ! ! D52 D(13,11,12,7) -123.8984 -DE/DX = 0.0 ! ! D53 D(3,14,15,4) 21.2505 -DE/DX = 0.0 ! ! D54 D(5,14,15,4) 17.174 -DE/DX = 0.0 ! ! D55 D(9,14,15,4) 128.6166 -DE/DX = 0.0 ! ! D56 D(16,14,15,4) -83.3195 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RHF|3-21G|C6H10|JS4913|02-Feb-2016 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Ti tle Card Required||0,1|C,-0.4161181941,-0.9823040218,0.5860405925|H,0. 1667342304,-1.8801636509,0.6937098205|C,-0.2685916186,-0.2398680629,-0 .5789146658|H,0.1733687343,-0.7059724723,-1.4421736878|H,-1.0066051366 ,0.5034172588,-0.8172929228|C,-0.9400625317,-0.3983862024,1.7326293042 |H,-1.7180393317,0.3355445579,1.6319765728|H,-1.0101191221,-0.98521936 98,2.6318004973|C,0.6726817886,1.6365774152,1.0820034236|H,0.089813835 9,2.5344015359,0.974272149|C,0.5250823086,0.8939208848,2.2468262399|H, 0.0832097506,1.3600079184,3.1101204481|H,1.2633961194,0.1508644137,2.4 850055999|C,1.1965454687,1.052454982,-0.0645167375|H,1.9745021704,0.31 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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 Tue Feb 02 14:57:08 2016.