Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3284. 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 20-Jan-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair_ts_(a).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ chair_ts_(a) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.1118 1.02484 0. H -3.1539 0.72562 0. C -1.48042 1.19749 -1.20547 H -2.011 1.03865 -2.13383 H -0.44291 1.49497 -1.27054 C -1.48042 1.19749 1.20547 H -0.44291 1.49497 1.27054 H -2.011 1.03865 2.13383 C -1.35221 3.44228 0. H -0.31012 3.7415 0. C -1.98359 3.26963 1.20547 H -1.45302 3.42847 2.13383 H -3.0211 2.97215 1.27054 C -1.98359 3.26963 -1.20547 H -3.0211 2.97215 -1.27054 H -1.45302 3.42847 -2.13383 Add virtual bond connecting atoms C11 and C6 Dist= 4.03D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.03D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0842 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3717 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3717 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.081 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0813 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.1324 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0813 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.081 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.1324 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0842 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3717 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3717 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.081 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0813 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0813 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.081 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.4991 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.4991 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.9967 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 120.6838 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 121.9494 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 90.7844 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 117.3668 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 91.545 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 87.6541 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 121.9494 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.6838 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 90.7844 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.3668 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 87.6541 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 91.545 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.4991 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.4991 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 122.9967 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 90.7844 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 91.545 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 87.6541 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 120.6838 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 121.9494 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.3668 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 90.7844 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 87.6541 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 91.545 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 121.9494 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 120.6838 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 117.3668 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0103 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 179.9973 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 92.2729 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 179.1823 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -0.8306 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -88.5551 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -179.9973 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -0.0103 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -92.2729 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 0.8306 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -179.1823 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 88.5551 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 56.9835 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -64.9614 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.7074 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.7074 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 55.7625 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -61.5687 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -64.9614 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 173.0937 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 55.7625 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -56.9835 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.7074 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 64.9614 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 64.9614 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -55.7625 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -173.0937 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.7074 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 61.5687 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -55.7625 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -92.2729 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -0.0103 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -179.9973 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 88.5551 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -179.1823 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 0.8306 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 92.2729 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 179.9973 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 0.0103 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -88.5551 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -0.8306 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 179.1823 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.111801 1.024845 0.000000 2 1 0 -3.153896 0.725625 0.000000 3 6 0 -1.480420 1.197487 -1.205466 4 1 0 -2.010997 1.038654 -2.133833 5 1 0 -0.442910 1.494968 -1.270540 6 6 0 -1.480420 1.197487 1.205466 7 1 0 -0.442910 1.494968 1.270540 8 1 0 -2.010997 1.038654 2.133833 9 6 0 -1.352213 3.442276 0.000000 10 1 0 -0.310118 3.741496 0.000000 11 6 0 -1.983594 3.269633 1.205466 12 1 0 -1.453017 3.428467 2.133833 13 1 0 -3.021105 2.972152 1.270540 14 6 0 -1.983594 3.269633 -1.205466 15 1 0 -3.021105 2.972152 -1.270540 16 1 0 -1.453017 3.428467 -2.133833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084202 0.000000 3 C 1.371713 2.115733 0.000000 4 H 2.136257 2.440788 1.081020 0.000000 5 H 2.149532 3.091215 1.081276 1.847267 0.000000 6 C 1.371713 2.115733 2.410933 3.384916 2.701024 7 H 2.149532 3.091215 2.701024 3.775827 2.541079 8 H 2.136257 2.440788 3.384916 4.267665 3.775827 9 C 2.533959 3.259793 2.551208 3.280951 2.496620 10 H 3.259793 4.145184 3.048727 3.840779 2.584335 11 C 2.551208 3.048727 3.218629 4.016085 3.413759 12 H 3.280951 3.840779 4.016085 4.922958 4.043326 13 H 2.496620 2.584335 3.413759 4.043326 3.909763 14 C 2.551208 3.048727 2.132364 2.416585 2.351038 15 H 2.496620 2.584335 2.351038 2.346062 2.971390 16 H 3.280951 3.840779 2.416585 2.454088 2.346062 6 7 8 9 10 6 C 0.000000 7 H 1.081276 0.000000 8 H 1.081020 1.847267 0.000000 9 C 2.551208 2.496620 3.280951 0.000000 10 H 3.048727 2.584335 3.840779 1.084202 0.000000 11 C 2.132364 2.351038 2.416585 1.371713 2.115733 12 H 2.416585 2.346062 2.454088 2.136257 2.440788 13 H 2.351038 2.971390 2.346062 2.149532 3.091215 14 C 3.218629 3.413759 4.016085 1.371713 2.115733 15 H 3.413759 3.909763 4.043326 2.149532 3.091215 16 H 4.016085 4.043326 4.922958 2.136257 2.440788 11 12 13 14 15 11 C 0.000000 12 H 1.081020 0.000000 13 H 1.081276 1.847267 0.000000 14 C 2.410933 3.384916 2.701024 0.000000 15 H 2.701024 3.775827 2.541079 1.081276 0.000000 16 H 3.384916 4.267665 3.775827 1.081020 1.847267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.310255 1.228405 0.000000 2 1 0 -1.333593 1.586558 0.000000 3 6 0 0.310255 1.020042 1.205466 4 1 0 -0.210402 1.208870 2.133833 5 1 0 1.329115 0.663886 1.270540 6 6 0 0.310255 1.020042 -1.205466 7 1 0 1.329115 0.663886 -1.270540 8 1 0 -0.210402 1.208870 -2.133833 9 6 0 0.310255 -1.228405 0.000000 10 1 0 1.333593 -1.586558 0.000000 11 6 0 -0.310255 -1.020042 -1.205466 12 1 0 0.210402 -1.208870 -2.133833 13 1 0 -1.329115 -0.663886 -1.270540 14 6 0 -0.310255 -1.020042 1.205466 15 1 0 -1.329115 -0.663886 1.270540 16 1 0 0.210402 -1.208870 2.133833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5042285 4.3299962 2.6084978 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.8402763967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.99D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (AG) (BG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (BU) (AU) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.565593440 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0009 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 8.11D-02 1.50D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 7.99D-03 4.40D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.93D-04 2.31D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 2.45D-06 2.89D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 3.99D-08 4.14D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 3.93D-10 4.63D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 4.37D-12 4.49D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 3.53D-14 3.14D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 111 with 15 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 (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (AG) (BG) (BU) (BG) (AU) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.16994 -11.16915 -11.16896 -11.16874 -11.14940 Alpha occ. eigenvalues -- -11.14899 -1.11397 -1.03027 -0.96042 -0.86690 Alpha occ. eigenvalues -- -0.76085 -0.75570 -0.65660 -0.63571 -0.62057 Alpha occ. eigenvalues -- -0.58352 -0.53625 -0.51087 -0.50310 -0.50203 Alpha occ. eigenvalues -- -0.49128 -0.28780 -0.28755 Alpha virt. eigenvalues -- 0.15211 0.18831 0.26396 0.27730 0.28061 Alpha virt. eigenvalues -- 0.28935 0.33078 0.34377 0.36985 0.37139 Alpha virt. eigenvalues -- 0.38414 0.39145 0.42862 0.53245 0.56036 Alpha virt. eigenvalues -- 0.57600 0.61990 0.90661 0.91046 0.91597 Alpha virt. eigenvalues -- 0.93089 0.95769 1.00252 1.04033 1.06470 Alpha virt. eigenvalues -- 1.07125 1.08655 1.15306 1.15407 1.19650 Alpha virt. eigenvalues -- 1.23327 1.30454 1.31004 1.32123 1.33611 Alpha virt. eigenvalues -- 1.34947 1.36286 1.41361 1.42131 1.42999 Alpha virt. eigenvalues -- 1.48241 1.57391 1.60981 1.66158 1.72916 Alpha virt. eigenvalues -- 1.79437 1.87143 2.18338 2.19109 2.27146 Alpha virt. eigenvalues -- 2.83896 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.401982 0.406327 0.455734 -0.049177 -0.050548 0.455734 2 H 0.406327 0.448672 -0.037341 -0.001576 0.001756 -0.037341 3 C 0.455734 -0.037341 5.394605 0.393203 0.403197 -0.106887 4 H -0.049177 -0.001576 0.393203 0.457476 -0.019677 0.002797 5 H -0.050548 0.001756 0.403197 -0.019677 0.458097 0.001965 6 C 0.455734 -0.037341 -0.106887 0.002797 0.001965 5.394605 7 H -0.050548 0.001756 0.001965 0.000008 0.001363 0.403197 8 H -0.049177 -0.001576 0.002797 -0.000053 0.000008 0.393203 9 C -0.116254 0.001029 -0.069372 0.001144 -0.006483 -0.069372 10 H 0.001029 0.000002 0.000423 -0.000006 0.000708 0.000423 11 C -0.069372 0.000423 -0.017226 0.000105 0.000646 0.036835 12 H 0.001144 -0.000006 0.000105 0.000000 -0.000005 -0.007275 13 H -0.006483 0.000708 0.000646 -0.000005 0.000015 -0.018940 14 C -0.069372 0.000423 0.036835 -0.007275 -0.018940 -0.017226 15 H -0.006483 0.000708 -0.018940 -0.000824 0.001294 0.000646 16 H 0.001144 -0.000006 -0.007275 -0.001004 -0.000824 0.000105 7 8 9 10 11 12 1 C -0.050548 -0.049177 -0.116254 0.001029 -0.069372 0.001144 2 H 0.001756 -0.001576 0.001029 0.000002 0.000423 -0.000006 3 C 0.001965 0.002797 -0.069372 0.000423 -0.017226 0.000105 4 H 0.000008 -0.000053 0.001144 -0.000006 0.000105 0.000000 5 H 0.001363 0.000008 -0.006483 0.000708 0.000646 -0.000005 6 C 0.403197 0.393203 -0.069372 0.000423 0.036835 -0.007275 7 H 0.458097 -0.019677 -0.006483 0.000708 -0.018940 -0.000824 8 H -0.019677 0.457476 0.001144 -0.000006 -0.007275 -0.001004 9 C -0.006483 0.001144 5.401982 0.406327 0.455734 -0.049177 10 H 0.000708 -0.000006 0.406327 0.448672 -0.037341 -0.001576 11 C -0.018940 -0.007275 0.455734 -0.037341 5.394605 0.393203 12 H -0.000824 -0.001004 -0.049177 -0.001576 0.393203 0.457476 13 H 0.001294 -0.000824 -0.050548 0.001756 0.403197 -0.019677 14 C 0.000646 0.000105 0.455734 -0.037341 -0.106887 0.002797 15 H 0.000015 -0.000005 -0.050548 0.001756 0.001965 0.000008 16 H -0.000005 0.000000 -0.049177 -0.001576 0.002797 -0.000053 13 14 15 16 1 C -0.006483 -0.069372 -0.006483 0.001144 2 H 0.000708 0.000423 0.000708 -0.000006 3 C 0.000646 0.036835 -0.018940 -0.007275 4 H -0.000005 -0.007275 -0.000824 -0.001004 5 H 0.000015 -0.018940 0.001294 -0.000824 6 C -0.018940 -0.017226 0.000646 0.000105 7 H 0.001294 0.000646 0.000015 -0.000005 8 H -0.000824 0.000105 -0.000005 0.000000 9 C -0.050548 0.455734 -0.050548 -0.049177 10 H 0.001756 -0.037341 0.001756 -0.001576 11 C 0.403197 -0.106887 0.001965 0.002797 12 H -0.019677 0.002797 0.000008 -0.000053 13 H 0.458097 0.001965 0.001363 0.000008 14 C 0.001965 5.394605 0.403197 0.393203 15 H 0.001363 0.403197 0.458097 -0.019677 16 H 0.000008 0.393203 -0.019677 0.457476 Mulliken charges: 1 1 C -0.255680 2 H 0.216042 3 C -0.432471 4 H 0.224862 5 H 0.227428 6 C -0.432471 7 H 0.227428 8 H 0.224862 9 C -0.255680 10 H 0.216042 11 C -0.432471 12 H 0.224862 13 H 0.227428 14 C -0.432471 15 H 0.227428 16 H 0.224862 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039638 3 C 0.019819 6 C 0.019819 9 C -0.039638 11 C 0.019819 14 C 0.019819 APT charges: 1 1 C -0.484338 2 H 0.467737 3 C -0.843111 4 H 0.505935 5 H 0.345477 6 C -0.843111 7 H 0.345477 8 H 0.505935 9 C -0.484338 10 H 0.467737 11 C -0.843111 12 H 0.505935 13 H 0.345477 14 C -0.843111 15 H 0.345477 16 H 0.505935 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016600 3 C 0.008300 6 C 0.008300 9 C -0.016600 11 C 0.008300 14 C 0.008300 Electronic spatial extent (au): = 550.7575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.5923 YY= -46.8241 ZZ= -35.1963 XY= -3.0229 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9453 YY= -7.2865 ZZ= 4.3412 XY= -3.0229 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.0975 YYYY= -377.3051 ZZZZ= -303.8392 XXXY= -9.7565 XXXZ= 0.0000 YYYX= -16.8744 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -72.1364 XXZZ= -69.5327 YYZZ= -112.2320 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -7.8555 N-N= 2.348402763967D+02 E-N=-1.008016433407D+03 KE= 2.313618524744D+02 Symmetry AG KE= 7.461095755888D+01 Symmetry BG KE= 3.961139151486D+01 Symmetry AU KE= 4.124519674122D+01 Symmetry BU KE= 7.589430665940D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 49.181 0.463 61.530 0.000 0.000 76.626 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010267925 -0.086402333 0.000000000 2 1 0.005767475 0.002660676 0.000000000 3 6 -0.014177791 0.029913599 -0.004980216 4 1 0.007525179 -0.008423033 0.004454576 5 1 -0.003272287 -0.020814200 -0.000214175 6 6 -0.014177791 0.029913599 0.004980216 7 1 -0.003272287 -0.020814200 0.000214175 8 1 0.007525179 -0.008423033 -0.004454576 9 6 -0.010267925 0.086402333 0.000000000 10 1 -0.005767475 -0.002660676 0.000000000 11 6 0.014177791 -0.029913599 0.004980216 12 1 -0.007525179 0.008423033 -0.004454576 13 1 0.003272287 0.020814200 0.000214175 14 6 0.014177791 -0.029913599 -0.004980216 15 1 0.003272287 0.020814200 -0.000214175 16 1 -0.007525179 0.008423033 0.004454576 ------------------------------------------------------------------- Cartesian Forces: Max 0.086402333 RMS 0.021442962 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039581099 RMS 0.009784909 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06766 0.01000 0.01079 0.01500 0.01615 Eigenvalues --- 0.01884 0.02735 0.03660 0.03869 0.04255 Eigenvalues --- 0.04458 0.04521 0.06001 0.06122 0.06222 Eigenvalues --- 0.06284 0.06582 0.06838 0.07135 0.08332 Eigenvalues --- 0.08845 0.09570 0.12426 0.14738 0.14843 Eigenvalues --- 0.15716 0.16679 0.18651 0.37083 0.37188 Eigenvalues --- 0.37706 0.37967 0.38061 0.38103 0.38281 Eigenvalues --- 0.38326 0.38415 0.38522 0.38866 0.49857 Eigenvalues --- 0.53920 0.58862 Eigenvectors required to have negative eigenvalues: R9 R6 D8 D32 D1 1 0.53143 -0.53143 -0.14742 -0.14742 -0.14742 D39 D11 D35 D4 D42 1 -0.14742 -0.14724 -0.14724 -0.14724 -0.14724 RFO step: Lambda0=0.000000000D+00 Lambda=-5.02496048D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06821261 RMS(Int)= 0.00446799 Iteration 2 RMS(Cart)= 0.00312431 RMS(Int)= 0.00251700 Iteration 3 RMS(Cart)= 0.00000987 RMS(Int)= 0.00251698 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00251698 ClnCor: largest displacement from symmetrization is 2.62D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04884 -0.00628 0.00000 -0.01574 -0.01574 2.03310 R2 2.59216 0.00223 0.00000 0.00622 0.00622 2.59838 R3 2.59216 0.00223 0.00000 0.00622 0.00622 2.59838 R4 2.04283 -0.00628 0.00000 -0.01385 -0.01385 2.02898 R5 2.04331 -0.00885 0.00000 -0.01873 -0.01873 2.02458 R6 4.02958 0.03958 0.00000 0.08775 0.08775 4.11733 R7 2.04331 -0.00885 0.00000 -0.01873 -0.01873 2.02458 R8 2.04283 -0.00628 0.00000 -0.01385 -0.01385 2.02898 R9 4.02958 0.03958 0.00000 0.08775 0.08775 4.11733 R10 2.04884 -0.00628 0.00000 -0.01574 -0.01574 2.03310 R11 2.59216 0.00223 0.00000 0.00622 0.00622 2.59838 R12 2.59216 0.00223 0.00000 0.00622 0.00622 2.59838 R13 2.04283 -0.00628 0.00000 -0.01385 -0.01385 2.02898 R14 2.04331 -0.00885 0.00000 -0.01873 -0.01873 2.02458 R15 2.04331 -0.00885 0.00000 -0.01873 -0.01873 2.02458 R16 2.04283 -0.00628 0.00000 -0.01385 -0.01385 2.02898 A1 2.06820 0.00090 0.00000 0.00514 0.00488 2.07308 A2 2.06820 0.00090 0.00000 0.00514 0.00488 2.07308 A3 2.14670 -0.00163 0.00000 -0.00881 -0.01450 2.13220 A4 2.10633 -0.00034 0.00000 0.00190 -0.00414 2.10219 A5 2.12842 0.00123 0.00000 -0.00407 -0.01088 2.11754 A6 1.58449 0.00875 0.00000 0.06658 0.06724 1.65173 A7 2.04844 -0.00089 0.00000 0.00221 -0.00343 2.04501 A8 1.59776 0.00810 0.00000 0.06606 0.06540 1.66317 A9 1.52985 0.00120 0.00000 0.04585 0.04603 1.57588 A10 2.12842 0.00123 0.00000 -0.00407 -0.01088 2.11754 A11 2.10633 -0.00034 0.00000 0.00190 -0.00414 2.10219 A12 1.58449 0.00875 0.00000 0.06658 0.06724 1.65173 A13 2.04844 -0.00089 0.00000 0.00221 -0.00343 2.04501 A14 1.52985 0.00120 0.00000 0.04585 0.04603 1.57588 A15 1.59776 0.00810 0.00000 0.06606 0.06540 1.66317 A16 2.06820 0.00090 0.00000 0.00514 0.00488 2.07308 A17 2.06820 0.00090 0.00000 0.00514 0.00488 2.07308 A18 2.14670 -0.00163 0.00000 -0.00881 -0.01450 2.13220 A19 1.58449 0.00875 0.00000 0.06658 0.06724 1.65173 A20 1.59776 0.00810 0.00000 0.06606 0.06540 1.66317 A21 1.52985 0.00120 0.00000 0.04585 0.04603 1.57588 A22 2.10633 -0.00034 0.00000 0.00190 -0.00414 2.10219 A23 2.12842 0.00123 0.00000 -0.00407 -0.01088 2.11754 A24 2.04844 -0.00089 0.00000 0.00221 -0.00343 2.04501 A25 1.58449 0.00875 0.00000 0.06658 0.06724 1.65173 A26 1.52985 0.00120 0.00000 0.04585 0.04603 1.57588 A27 1.59776 0.00810 0.00000 0.06606 0.06540 1.66317 A28 2.12842 0.00123 0.00000 -0.00407 -0.01088 2.11754 A29 2.10633 -0.00034 0.00000 0.00190 -0.00414 2.10219 A30 2.04844 -0.00089 0.00000 0.00221 -0.00343 2.04501 D1 0.00018 -0.01232 0.00000 -0.11552 -0.11512 -0.11494 D2 3.14155 0.00916 0.00000 0.09657 0.09612 -3.04552 D3 1.61047 0.00230 0.00000 0.00098 0.00104 1.61150 D4 3.12732 0.00146 0.00000 0.00591 0.00598 3.13330 D5 -0.01450 0.02294 0.00000 0.21801 0.21722 0.20273 D6 -1.54558 0.01608 0.00000 0.12241 0.12214 -1.42344 D7 -3.14155 -0.00916 0.00000 -0.09657 -0.09612 3.04552 D8 -0.00018 0.01232 0.00000 0.11552 0.11512 0.11494 D9 -1.61047 -0.00230 0.00000 -0.00098 -0.00104 -1.61150 D10 0.01450 -0.02294 0.00000 -0.21801 -0.21722 -0.20273 D11 -3.12732 -0.00146 0.00000 -0.00591 -0.00598 -3.13330 D12 1.54558 -0.01608 0.00000 -0.12241 -0.12214 1.42344 D13 0.99455 0.00119 0.00000 0.00545 0.00289 0.99744 D14 -1.13379 0.00031 0.00000 0.01260 0.01120 -1.12259 D15 3.10158 0.00145 0.00000 0.01210 0.01127 3.11285 D16 3.10158 0.00145 0.00000 0.01210 0.01127 3.11285 D17 0.97324 0.00058 0.00000 0.01925 0.01958 0.99282 D18 -1.07458 0.00171 0.00000 0.01874 0.01965 -1.05492 D19 -1.13379 0.00031 0.00000 0.01260 0.01120 -1.12259 D20 3.02105 -0.00056 0.00000 0.01976 0.01951 3.04057 D21 0.97324 0.00058 0.00000 0.01925 0.01958 0.99282 D22 -0.99455 -0.00119 0.00000 -0.00545 -0.00289 -0.99744 D23 -3.10158 -0.00145 0.00000 -0.01210 -0.01127 -3.11285 D24 1.13379 -0.00031 0.00000 -0.01260 -0.01120 1.12259 D25 1.13379 -0.00031 0.00000 -0.01260 -0.01120 1.12259 D26 -0.97324 -0.00058 0.00000 -0.01925 -0.01958 -0.99282 D27 -3.02105 0.00056 0.00000 -0.01976 -0.01951 -3.04057 D28 -3.10158 -0.00145 0.00000 -0.01210 -0.01127 -3.11285 D29 1.07458 -0.00171 0.00000 -0.01874 -0.01965 1.05492 D30 -0.97324 -0.00058 0.00000 -0.01925 -0.01958 -0.99282 D31 -1.61047 -0.00230 0.00000 -0.00098 -0.00104 -1.61150 D32 -0.00018 0.01232 0.00000 0.11552 0.11512 0.11494 D33 -3.14155 -0.00916 0.00000 -0.09657 -0.09612 3.04552 D34 1.54558 -0.01608 0.00000 -0.12241 -0.12214 1.42344 D35 -3.12732 -0.00146 0.00000 -0.00591 -0.00598 -3.13330 D36 0.01450 -0.02294 0.00000 -0.21801 -0.21722 -0.20273 D37 1.61047 0.00230 0.00000 0.00098 0.00104 1.61150 D38 3.14155 0.00916 0.00000 0.09657 0.09612 -3.04552 D39 0.00018 -0.01232 0.00000 -0.11552 -0.11512 -0.11494 D40 -1.54558 0.01608 0.00000 0.12241 0.12214 -1.42344 D41 -0.01450 0.02294 0.00000 0.21801 0.21722 0.20273 D42 3.12732 0.00146 0.00000 0.00591 0.00598 3.13330 Item Value Threshold Converged? Maximum Force 0.039581 0.000450 NO RMS Force 0.009785 0.000300 NO Maximum Displacement 0.223020 0.001800 NO RMS Displacement 0.070032 0.001200 NO Predicted change in Energy=-3.530189D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.110704 0.919167 0.000000 2 1 0 -3.140476 0.607608 0.000000 3 6 0 -1.495062 1.170242 -1.203571 4 1 0 -1.998768 0.956532 -2.127379 5 1 0 -0.449509 1.397647 -1.257666 6 6 0 -1.495062 1.170242 1.203571 7 1 0 -0.449509 1.397647 1.257666 8 1 0 -1.998768 0.956532 2.127379 9 6 0 -1.353310 3.547954 0.000000 10 1 0 -0.323538 3.859512 0.000000 11 6 0 -1.968952 3.296879 1.203571 12 1 0 -1.465246 3.510589 2.127379 13 1 0 -3.014505 3.069474 1.257666 14 6 0 -1.968952 3.296879 -1.203571 15 1 0 -3.014505 3.069474 -1.257666 16 1 0 -1.465246 3.510589 -2.127379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075871 0.000000 3 C 1.375005 2.114835 0.000000 4 H 2.130649 2.439464 1.073691 0.000000 5 H 2.137811 3.073628 1.071364 1.830624 0.000000 6 C 1.375005 2.114835 2.407143 3.375592 2.683763 7 H 2.137811 3.073628 2.683763 3.748775 2.515332 8 H 2.130649 2.439464 3.375592 4.254758 3.748775 9 C 2.735720 3.440871 2.668744 3.414355 2.649981 10 H 3.440871 4.302327 3.170683 3.969815 2.767377 11 C 2.668744 3.170683 3.246767 4.071037 3.460272 12 H 3.414355 3.969815 4.071037 4.991074 4.117618 13 H 2.649981 2.767377 3.460272 4.117618 3.962462 14 C 2.668744 3.170683 2.178798 2.516254 2.432841 15 H 2.649981 2.767377 2.432841 2.500529 3.061733 16 H 3.414355 3.969815 2.516254 2.609186 2.500529 6 7 8 9 10 6 C 0.000000 7 H 1.071364 0.000000 8 H 1.073691 1.830624 0.000000 9 C 2.668744 2.649981 3.414355 0.000000 10 H 3.170683 2.767377 3.969815 1.075871 0.000000 11 C 2.178798 2.432841 2.516254 1.375005 2.114835 12 H 2.516254 2.500529 2.609186 2.130649 2.439464 13 H 2.432841 3.061733 2.500529 2.137811 3.073628 14 C 3.246767 3.460272 4.071037 1.375005 2.114835 15 H 3.460272 3.962462 4.117618 2.137811 3.073628 16 H 4.071037 4.117618 4.991074 2.130649 2.439464 11 12 13 14 15 11 C 0.000000 12 H 1.073691 0.000000 13 H 1.071364 1.830624 0.000000 14 C 2.407143 3.375592 2.683763 0.000000 15 H 2.683763 3.748775 2.515332 1.071364 0.000000 16 H 3.375592 4.254758 3.748775 1.073691 1.830624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299805 1.334601 0.000000 2 1 0 -1.309210 1.706890 0.000000 3 6 0 0.299805 1.047333 1.203571 4 1 0 -0.190290 1.290640 2.127379 5 1 0 1.329971 0.758109 1.257666 6 6 0 0.299805 1.047333 -1.203571 7 1 0 1.329971 0.758109 -1.257666 8 1 0 -0.190290 1.290640 -2.127379 9 6 0 0.299805 -1.334601 0.000000 10 1 0 1.309210 -1.706890 0.000000 11 6 0 -0.299805 -1.047333 -1.203571 12 1 0 0.190290 -1.290640 -2.127379 13 1 0 -1.329971 -0.758109 -1.257666 14 6 0 -0.299805 -1.047333 1.203571 15 1 0 -1.329971 -0.758109 1.257666 16 1 0 0.190290 -1.290640 2.127379 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5455420 3.9635386 2.4696981 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.3526396879 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.56D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair_ts_(a).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001068 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.601819837 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012985659 -0.040197283 0.000000000 2 1 0.000322203 0.000908781 0.000000000 3 6 -0.013846897 0.023467089 -0.000129791 4 1 0.003359178 -0.004288479 -0.000334087 5 1 0.001504069 -0.010366615 -0.000648997 6 6 -0.013846897 0.023467089 0.000129791 7 1 0.001504069 -0.010366615 0.000648997 8 1 0.003359178 -0.004288479 0.000334087 9 6 -0.012985659 0.040197283 0.000000000 10 1 -0.000322203 -0.000908781 0.000000000 11 6 0.013846897 -0.023467089 0.000129791 12 1 -0.003359178 0.004288479 0.000334087 13 1 -0.001504069 0.010366615 0.000648997 14 6 0.013846897 -0.023467089 -0.000129791 15 1 -0.001504069 0.010366615 -0.000648997 16 1 -0.003359178 0.004288479 -0.000334087 ------------------------------------------------------------------- Cartesian Forces: Max 0.040197283 RMS 0.012162387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011733323 RMS 0.003969502 Search for a saddle point. Step number 2 out of a maximum of 98 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 --- -0.06748 0.01078 0.01392 0.01499 0.01621 Eigenvalues --- 0.02114 0.02724 0.03643 0.03858 0.04235 Eigenvalues --- 0.04436 0.04508 0.05986 0.06102 0.06211 Eigenvalues --- 0.06275 0.06548 0.06815 0.07103 0.08302 Eigenvalues --- 0.08801 0.09506 0.11559 0.14631 0.14721 Eigenvalues --- 0.15655 0.15761 0.18559 0.37083 0.37186 Eigenvalues --- 0.37700 0.37967 0.38062 0.38102 0.38281 Eigenvalues --- 0.38326 0.38408 0.38534 0.38833 0.49798 Eigenvalues --- 0.53914 0.58805 Eigenvectors required to have negative eigenvalues: R9 R6 D11 D35 D4 1 -0.53519 0.53519 0.14570 0.14570 0.14570 D42 D8 D32 D1 D39 1 0.14570 0.14435 0.14435 0.14435 0.14435 RFO step: Lambda0=0.000000000D+00 Lambda=-1.94940495D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03847908 RMS(Int)= 0.00510629 Iteration 2 RMS(Cart)= 0.00376852 RMS(Int)= 0.00256229 Iteration 3 RMS(Cart)= 0.00001411 RMS(Int)= 0.00256224 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00256224 ClnCor: largest displacement from symmetrization is 7.22D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00057 0.00000 -0.00173 -0.00173 2.03137 R2 2.59838 0.00158 0.00000 0.00870 0.00870 2.60708 R3 2.59838 0.00158 0.00000 0.00870 0.00870 2.60708 R4 2.02898 -0.00043 0.00000 -0.00017 -0.00017 2.02881 R5 2.02458 -0.00070 0.00000 0.00062 0.00062 2.02521 R6 4.11733 0.01007 0.00000 -0.07431 -0.07431 4.04302 R7 2.02458 -0.00070 0.00000 0.00062 0.00062 2.02521 R8 2.02898 -0.00043 0.00000 -0.00017 -0.00017 2.02881 R9 4.11733 0.01007 0.00000 -0.07431 -0.07431 4.04302 R10 2.03310 -0.00057 0.00000 -0.00173 -0.00173 2.03137 R11 2.59838 0.00158 0.00000 0.00870 0.00870 2.60708 R12 2.59838 0.00158 0.00000 0.00870 0.00870 2.60708 R13 2.02898 -0.00043 0.00000 -0.00017 -0.00017 2.02881 R14 2.02458 -0.00070 0.00000 0.00062 0.00062 2.02521 R15 2.02458 -0.00070 0.00000 0.00062 0.00062 2.02521 R16 2.02898 -0.00043 0.00000 -0.00017 -0.00017 2.02881 A1 2.07308 -0.00003 0.00000 0.00424 0.00396 2.07705 A2 2.07308 -0.00003 0.00000 0.00424 0.00396 2.07705 A3 2.13220 -0.00057 0.00000 -0.01949 -0.02534 2.10686 A4 2.10219 -0.00016 0.00000 -0.00438 -0.00980 2.09239 A5 2.11754 -0.00078 0.00000 -0.02164 -0.02877 2.08876 A6 1.65173 0.00409 0.00000 0.06462 0.06583 1.71755 A7 2.04501 -0.00100 0.00000 -0.01066 -0.01643 2.02858 A8 1.66317 0.00368 0.00000 0.05731 0.05649 1.71966 A9 1.57588 0.00160 0.00000 0.05568 0.05650 1.63238 A10 2.11754 -0.00078 0.00000 -0.02164 -0.02877 2.08876 A11 2.10219 -0.00016 0.00000 -0.00438 -0.00980 2.09239 A12 1.65173 0.00409 0.00000 0.06462 0.06583 1.71755 A13 2.04501 -0.00100 0.00000 -0.01066 -0.01643 2.02858 A14 1.57588 0.00160 0.00000 0.05568 0.05650 1.63238 A15 1.66317 0.00368 0.00000 0.05731 0.05649 1.71966 A16 2.07308 -0.00003 0.00000 0.00424 0.00396 2.07705 A17 2.07308 -0.00003 0.00000 0.00424 0.00396 2.07705 A18 2.13220 -0.00057 0.00000 -0.01949 -0.02534 2.10686 A19 1.65173 0.00409 0.00000 0.06462 0.06583 1.71755 A20 1.66317 0.00368 0.00000 0.05731 0.05649 1.71966 A21 1.57588 0.00160 0.00000 0.05568 0.05650 1.63238 A22 2.10219 -0.00016 0.00000 -0.00438 -0.00980 2.09239 A23 2.11754 -0.00078 0.00000 -0.02164 -0.02877 2.08876 A24 2.04501 -0.00100 0.00000 -0.01066 -0.01643 2.02858 A25 1.65173 0.00409 0.00000 0.06462 0.06583 1.71755 A26 1.57588 0.00160 0.00000 0.05568 0.05650 1.63238 A27 1.66317 0.00368 0.00000 0.05731 0.05649 1.71966 A28 2.11754 -0.00078 0.00000 -0.02164 -0.02877 2.08876 A29 2.10219 -0.00016 0.00000 -0.00438 -0.00980 2.09239 A30 2.04501 -0.00100 0.00000 -0.01066 -0.01643 2.02858 D1 -0.11494 -0.00618 0.00000 -0.11121 -0.11030 -0.22524 D2 -3.04552 0.00490 0.00000 0.09721 0.09598 -2.94954 D3 1.61150 0.00059 0.00000 -0.00548 -0.00513 1.60637 D4 3.13330 0.00065 0.00000 0.00989 0.01024 -3.13964 D5 0.20273 0.01173 0.00000 0.21832 0.21653 0.41925 D6 -1.42344 0.00743 0.00000 0.11562 0.11541 -1.30802 D7 3.04552 -0.00490 0.00000 -0.09721 -0.09598 2.94954 D8 0.11494 0.00618 0.00000 0.11121 0.11030 0.22524 D9 -1.61150 -0.00059 0.00000 0.00548 0.00513 -1.60637 D10 -0.20273 -0.01173 0.00000 -0.21832 -0.21653 -0.41925 D11 -3.13330 -0.00065 0.00000 -0.00989 -0.01024 3.13964 D12 1.42344 -0.00743 0.00000 -0.11562 -0.11541 1.30802 D13 0.99744 -0.00064 0.00000 0.00052 -0.00156 0.99588 D14 -1.12259 -0.00024 0.00000 0.01320 0.01184 -1.11075 D15 3.11285 0.00040 0.00000 0.01489 0.01417 3.12702 D16 3.11285 0.00040 0.00000 0.01489 0.01417 3.12702 D17 0.99282 0.00080 0.00000 0.02758 0.02757 1.02039 D18 -1.05492 0.00144 0.00000 0.02927 0.02990 -1.02502 D19 -1.12259 -0.00024 0.00000 0.01320 0.01184 -1.11075 D20 3.04057 0.00016 0.00000 0.02589 0.02524 3.06580 D21 0.99282 0.00080 0.00000 0.02758 0.02757 1.02039 D22 -0.99744 0.00064 0.00000 -0.00052 0.00156 -0.99588 D23 -3.11285 -0.00040 0.00000 -0.01489 -0.01417 -3.12702 D24 1.12259 0.00024 0.00000 -0.01320 -0.01184 1.11075 D25 1.12259 0.00024 0.00000 -0.01320 -0.01184 1.11075 D26 -0.99282 -0.00080 0.00000 -0.02758 -0.02757 -1.02039 D27 -3.04057 -0.00016 0.00000 -0.02589 -0.02524 -3.06580 D28 -3.11285 -0.00040 0.00000 -0.01489 -0.01417 -3.12702 D29 1.05492 -0.00144 0.00000 -0.02927 -0.02990 1.02502 D30 -0.99282 -0.00080 0.00000 -0.02758 -0.02757 -1.02039 D31 -1.61150 -0.00059 0.00000 0.00548 0.00513 -1.60637 D32 0.11494 0.00618 0.00000 0.11121 0.11030 0.22524 D33 3.04552 -0.00490 0.00000 -0.09721 -0.09598 2.94954 D34 1.42344 -0.00743 0.00000 -0.11562 -0.11541 1.30802 D35 -3.13330 -0.00065 0.00000 -0.00989 -0.01024 3.13964 D36 -0.20273 -0.01173 0.00000 -0.21832 -0.21653 -0.41925 D37 1.61150 0.00059 0.00000 -0.00548 -0.00513 1.60637 D38 -3.04552 0.00490 0.00000 0.09721 0.09598 -2.94954 D39 -0.11494 -0.00618 0.00000 -0.11121 -0.11030 -0.22524 D40 -1.42344 0.00743 0.00000 0.11562 0.11541 -1.30802 D41 0.20273 0.01173 0.00000 0.21832 0.21653 0.41925 D42 3.13330 0.00065 0.00000 0.00989 0.01024 -3.13964 Item Value Threshold Converged? Maximum Force 0.011733 0.000450 NO RMS Force 0.003970 0.000300 NO Maximum Displacement 0.146886 0.001800 NO RMS Displacement 0.041103 0.001200 NO Predicted change in Energy=-1.367346D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109963 0.855626 0.000000 2 1 0 -3.134374 0.529880 0.000000 3 6 0 -1.513177 1.186446 -1.199052 4 1 0 -1.990231 0.924078 -2.124364 5 1 0 -0.453395 1.340542 -1.239578 6 6 0 -1.513177 1.186446 1.199052 7 1 0 -0.453395 1.340542 1.239578 8 1 0 -1.990231 0.924078 2.124364 9 6 0 -1.354051 3.611495 0.000000 10 1 0 -0.329640 3.937241 0.000000 11 6 0 -1.950837 3.280675 1.199052 12 1 0 -1.473783 3.543042 2.124364 13 1 0 -3.010619 3.126579 1.239578 14 6 0 -1.950837 3.280675 -1.199052 15 1 0 -3.010619 3.126579 -1.239578 16 1 0 -1.473783 3.543042 -2.124364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074955 0.000000 3 C 1.379609 2.120633 0.000000 4 H 2.128836 2.444867 1.073601 0.000000 5 H 2.125068 3.062903 1.071693 1.821580 0.000000 6 C 1.379609 2.120633 2.398103 3.367715 2.663418 7 H 2.125068 3.062903 2.663418 3.721748 2.479156 8 H 2.128836 2.444867 3.367715 4.248727 3.721748 9 C 2.857659 3.558919 2.709965 3.484229 2.739518 10 H 3.558919 4.413236 3.225734 4.043468 2.880055 11 C 2.709965 3.225734 3.213758 4.074333 3.457364 12 H 3.484229 4.043468 4.074333 5.017706 4.148289 13 H 2.739518 2.880055 3.457364 4.148289 3.984412 14 C 2.709965 3.225734 2.139473 2.532055 2.451141 15 H 2.739518 2.880055 2.451141 2.583611 3.119186 16 H 3.484229 4.043468 2.532055 2.669399 2.583611 6 7 8 9 10 6 C 0.000000 7 H 1.071693 0.000000 8 H 1.073601 1.821580 0.000000 9 C 2.709965 2.739518 3.484229 0.000000 10 H 3.225734 2.880055 4.043468 1.074955 0.000000 11 C 2.139473 2.451141 2.532055 1.379609 2.120633 12 H 2.532055 2.583611 2.669399 2.128836 2.444867 13 H 2.451141 3.119186 2.583611 2.125068 3.062903 14 C 3.213758 3.457364 4.074333 1.379609 2.120633 15 H 3.457364 3.984412 4.148289 2.125068 3.062903 16 H 4.074333 4.148289 5.017706 2.128836 2.444867 11 12 13 14 15 11 C 0.000000 12 H 1.073601 0.000000 13 H 1.071693 1.821580 0.000000 14 C 2.398103 3.367715 2.663418 0.000000 15 H 2.663418 3.721748 2.479156 1.071693 0.000000 16 H 3.367715 4.248727 3.721748 1.073601 1.821580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.286922 1.399725 0.000000 2 1 0 -1.287806 1.791847 0.000000 3 6 0 0.286922 1.030539 1.199052 4 1 0 -0.171930 1.323579 2.124364 5 1 0 1.334340 0.807383 1.239578 6 6 0 0.286922 1.030539 -1.199052 7 1 0 1.334340 0.807383 -1.239578 8 1 0 -0.171930 1.323579 -2.124364 9 6 0 0.286922 -1.399725 0.000000 10 1 0 1.287806 -1.791847 0.000000 11 6 0 -0.286922 -1.030539 -1.199052 12 1 0 0.171930 -1.323579 -2.124364 13 1 0 -1.334340 -0.807383 -1.239578 14 6 0 -0.286922 -1.030539 1.199052 15 1 0 -1.334340 -0.807383 1.239578 16 1 0 0.171930 -1.323579 2.124364 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6005619 3.8659163 2.4335524 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5037077973 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.01D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair_ts_(a).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002610 Ang= 0.30 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (BU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.615367240 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007418503 -0.013393665 0.000000000 2 1 -0.000249878 0.000615360 0.000000000 3 6 -0.007883511 0.012151319 -0.000568244 4 1 0.001779645 -0.001057444 -0.001106974 5 1 0.000685540 -0.003611479 -0.001597561 6 6 -0.007883511 0.012151319 0.000568244 7 1 0.000685540 -0.003611479 0.001597561 8 1 0.001779645 -0.001057444 0.001106974 9 6 -0.007418503 0.013393665 0.000000000 10 1 0.000249878 -0.000615360 0.000000000 11 6 0.007883511 -0.012151319 0.000568244 12 1 -0.001779645 0.001057444 0.001106974 13 1 -0.000685540 0.003611479 0.001597561 14 6 0.007883511 -0.012151319 -0.000568244 15 1 -0.000685540 0.003611479 -0.001597561 16 1 -0.001779645 0.001057444 -0.001106974 ------------------------------------------------------------------- Cartesian Forces: Max 0.013393665 RMS 0.005393944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004054430 RMS 0.001494806 Search for a saddle point. Step number 3 out of a maximum of 98 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 --- -0.06691 0.01077 0.01496 0.01550 0.01658 Eigenvalues --- 0.02018 0.02688 0.03585 0.03823 0.04174 Eigenvalues --- 0.04367 0.04465 0.05924 0.06104 0.06179 Eigenvalues --- 0.06252 0.06468 0.06753 0.07015 0.08220 Eigenvalues --- 0.08688 0.09425 0.11302 0.14293 0.14334 Eigenvalues --- 0.15468 0.15783 0.18253 0.37082 0.37177 Eigenvalues --- 0.37681 0.37966 0.38058 0.38100 0.38280 Eigenvalues --- 0.38325 0.38381 0.38537 0.38744 0.49661 Eigenvalues --- 0.53896 0.58872 Eigenvectors required to have negative eigenvalues: R9 R6 D11 D35 D4 1 -0.53853 0.53853 0.14296 0.14296 0.14296 D42 R2 R12 R3 R11 1 0.14296 -0.14028 -0.14028 0.14028 0.14028 RFO step: Lambda0=0.000000000D+00 Lambda=-5.50513874D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01984941 RMS(Int)= 0.00128727 Iteration 2 RMS(Cart)= 0.00095335 RMS(Int)= 0.00102354 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00102354 ClnCor: largest displacement from symmetrization is 1.56D-08 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03137 0.00005 0.00000 0.00066 0.00066 2.03203 R2 2.60708 0.00283 0.00000 0.01064 0.01064 2.61772 R3 2.60708 0.00283 0.00000 0.01064 0.01064 2.61772 R4 2.02881 0.00042 0.00000 0.00259 0.00259 2.03140 R5 2.02521 0.00022 0.00000 0.00277 0.00277 2.02798 R6 4.04302 -0.00145 0.00000 -0.12555 -0.12555 3.91747 R7 2.02521 0.00022 0.00000 0.00277 0.00277 2.02798 R8 2.02881 0.00042 0.00000 0.00259 0.00259 2.03140 R9 4.04302 -0.00145 0.00000 -0.12555 -0.12555 3.91747 R10 2.03137 0.00005 0.00000 0.00066 0.00066 2.03203 R11 2.60708 0.00283 0.00000 0.01064 0.01064 2.61772 R12 2.60708 0.00283 0.00000 0.01064 0.01064 2.61772 R13 2.02881 0.00042 0.00000 0.00259 0.00259 2.03140 R14 2.02521 0.00022 0.00000 0.00277 0.00277 2.02798 R15 2.02521 0.00022 0.00000 0.00277 0.00277 2.02798 R16 2.02881 0.00042 0.00000 0.00259 0.00259 2.03140 A1 2.07705 -0.00065 0.00000 -0.00519 -0.00546 2.07158 A2 2.07705 -0.00065 0.00000 -0.00519 -0.00546 2.07158 A3 2.10686 0.00081 0.00000 -0.00699 -0.00992 2.09694 A4 2.09239 0.00076 0.00000 -0.00414 -0.00609 2.08630 A5 2.08876 -0.00077 0.00000 -0.01208 -0.01499 2.07377 A6 1.71755 0.00126 0.00000 0.04469 0.04477 1.76233 A7 2.02858 -0.00121 0.00000 -0.02935 -0.03129 1.99728 A8 1.71966 0.00093 0.00000 0.03131 0.03096 1.75062 A9 1.63238 0.00076 0.00000 0.03549 0.03572 1.66810 A10 2.08876 -0.00077 0.00000 -0.01208 -0.01499 2.07377 A11 2.09239 0.00076 0.00000 -0.00414 -0.00609 2.08630 A12 1.71755 0.00126 0.00000 0.04469 0.04477 1.76233 A13 2.02858 -0.00121 0.00000 -0.02935 -0.03129 1.99728 A14 1.63238 0.00076 0.00000 0.03549 0.03572 1.66810 A15 1.71966 0.00093 0.00000 0.03131 0.03096 1.75062 A16 2.07705 -0.00065 0.00000 -0.00519 -0.00546 2.07158 A17 2.07705 -0.00065 0.00000 -0.00519 -0.00546 2.07158 A18 2.10686 0.00081 0.00000 -0.00699 -0.00992 2.09694 A19 1.71755 0.00126 0.00000 0.04469 0.04477 1.76233 A20 1.71966 0.00093 0.00000 0.03131 0.03096 1.75062 A21 1.63238 0.00076 0.00000 0.03549 0.03572 1.66810 A22 2.09239 0.00076 0.00000 -0.00414 -0.00609 2.08630 A23 2.08876 -0.00077 0.00000 -0.01208 -0.01499 2.07377 A24 2.02858 -0.00121 0.00000 -0.02935 -0.03129 1.99728 A25 1.71755 0.00126 0.00000 0.04469 0.04477 1.76233 A26 1.63238 0.00076 0.00000 0.03549 0.03572 1.66810 A27 1.71966 0.00093 0.00000 0.03131 0.03096 1.75062 A28 2.08876 -0.00077 0.00000 -0.01208 -0.01499 2.07377 A29 2.09239 0.00076 0.00000 -0.00414 -0.00609 2.08630 A30 2.02858 -0.00121 0.00000 -0.02935 -0.03129 1.99728 D1 -0.22524 -0.00209 0.00000 -0.07164 -0.07120 -0.29644 D2 -2.94954 0.00151 0.00000 0.05845 0.05790 -2.89164 D3 1.60637 0.00005 0.00000 -0.00720 -0.00706 1.59931 D4 -3.13964 0.00045 0.00000 0.01648 0.01665 -3.12299 D5 0.41925 0.00405 0.00000 0.14656 0.14575 0.56500 D6 -1.30802 0.00259 0.00000 0.08091 0.08079 -1.22723 D7 2.94954 -0.00151 0.00000 -0.05845 -0.05790 2.89164 D8 0.22524 0.00209 0.00000 0.07164 0.07120 0.29644 D9 -1.60637 -0.00005 0.00000 0.00720 0.00706 -1.59931 D10 -0.41925 -0.00405 0.00000 -0.14656 -0.14575 -0.56500 D11 3.13964 -0.00045 0.00000 -0.01648 -0.01665 3.12299 D12 1.30802 -0.00259 0.00000 -0.08091 -0.08079 1.22723 D13 0.99588 -0.00153 0.00000 -0.01698 -0.01788 0.97800 D14 -1.11075 -0.00110 0.00000 -0.01915 -0.01987 -1.13062 D15 3.12702 -0.00015 0.00000 -0.00085 -0.00107 3.12595 D16 3.12702 -0.00015 0.00000 -0.00085 -0.00107 3.12595 D17 1.02039 0.00028 0.00000 -0.00301 -0.00307 1.01732 D18 -1.02502 0.00123 0.00000 0.01529 0.01573 -1.00929 D19 -1.11075 -0.00110 0.00000 -0.01915 -0.01987 -1.13062 D20 3.06580 -0.00067 0.00000 -0.02131 -0.02186 3.04394 D21 1.02039 0.00028 0.00000 -0.00301 -0.00307 1.01732 D22 -0.99588 0.00153 0.00000 0.01698 0.01788 -0.97800 D23 -3.12702 0.00015 0.00000 0.00085 0.00107 -3.12595 D24 1.11075 0.00110 0.00000 0.01915 0.01987 1.13062 D25 1.11075 0.00110 0.00000 0.01915 0.01987 1.13062 D26 -1.02039 -0.00028 0.00000 0.00301 0.00307 -1.01732 D27 -3.06580 0.00067 0.00000 0.02131 0.02186 -3.04394 D28 -3.12702 0.00015 0.00000 0.00085 0.00107 -3.12595 D29 1.02502 -0.00123 0.00000 -0.01529 -0.01573 1.00929 D30 -1.02039 -0.00028 0.00000 0.00301 0.00307 -1.01732 D31 -1.60637 -0.00005 0.00000 0.00720 0.00706 -1.59931 D32 0.22524 0.00209 0.00000 0.07164 0.07120 0.29644 D33 2.94954 -0.00151 0.00000 -0.05845 -0.05790 2.89164 D34 1.30802 -0.00259 0.00000 -0.08091 -0.08079 1.22723 D35 3.13964 -0.00045 0.00000 -0.01648 -0.01665 3.12299 D36 -0.41925 -0.00405 0.00000 -0.14656 -0.14575 -0.56500 D37 1.60637 0.00005 0.00000 -0.00720 -0.00706 1.59931 D38 -2.94954 0.00151 0.00000 0.05845 0.05790 -2.89164 D39 -0.22524 -0.00209 0.00000 -0.07164 -0.07120 -0.29644 D40 -1.30802 0.00259 0.00000 0.08091 0.08079 -1.22723 D41 0.41925 0.00405 0.00000 0.14656 0.14575 0.56500 D42 -3.13964 0.00045 0.00000 0.01648 0.01665 -3.12299 Item Value Threshold Converged? Maximum Force 0.004054 0.000450 NO RMS Force 0.001495 0.000300 NO Maximum Displacement 0.058364 0.001800 NO RMS Displacement 0.019861 0.001200 NO Predicted change in Energy=-3.319873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.102316 0.833024 0.000000 2 1 0 -3.124913 0.500498 0.000000 3 6 0 -1.527931 1.217331 -1.200530 4 1 0 -1.991433 0.928145 -2.126329 5 1 0 -0.461475 1.325151 -1.252661 6 6 0 -1.527931 1.217331 1.200530 7 1 0 -0.461475 1.325151 1.252661 8 1 0 -1.991433 0.928145 2.126329 9 6 0 -1.361698 3.634097 0.000000 10 1 0 -0.339101 3.966623 0.000000 11 6 0 -1.936084 3.249790 1.200530 12 1 0 -1.472581 3.538975 2.126329 13 1 0 -3.002539 3.141970 1.252661 14 6 0 -1.936084 3.249790 -1.200530 15 1 0 -3.002539 3.141970 -1.252661 16 1 0 -1.472581 3.538975 -2.126329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075303 0.000000 3 C 1.385237 2.122610 0.000000 4 H 2.131342 2.447230 1.074973 0.000000 5 H 2.122195 3.056651 1.073159 1.806013 0.000000 6 C 1.385237 2.122610 2.401060 3.371417 2.677144 7 H 2.122195 3.056651 2.677144 3.730410 2.505322 8 H 2.131342 2.447230 3.371417 4.252658 3.730410 9 C 2.897331 3.595604 2.703639 3.498573 2.776831 10 H 3.595604 4.446883 3.226948 4.060027 2.926006 11 C 2.703639 3.226948 3.172155 4.057227 3.449181 12 H 3.498573 4.060027 4.057227 5.017045 4.164244 13 H 2.776831 2.926006 3.449181 4.164244 4.004308 14 C 2.703639 3.226948 2.073036 2.500040 2.425165 15 H 2.776831 2.926006 2.425165 2.585856 3.123754 16 H 3.498573 4.060027 2.500040 2.661887 2.585856 6 7 8 9 10 6 C 0.000000 7 H 1.073159 0.000000 8 H 1.074973 1.806013 0.000000 9 C 2.703639 2.776831 3.498573 0.000000 10 H 3.226948 2.926006 4.060027 1.075303 0.000000 11 C 2.073036 2.425165 2.500040 1.385237 2.122610 12 H 2.500040 2.585856 2.661887 2.131342 2.447230 13 H 2.425165 3.123754 2.585856 2.122195 3.056651 14 C 3.172155 3.449181 4.057227 1.385237 2.122610 15 H 3.449181 4.004308 4.164244 2.122195 3.056651 16 H 4.057227 4.164244 5.017045 2.131342 2.447230 11 12 13 14 15 11 C 0.000000 12 H 1.074973 0.000000 13 H 1.073159 1.806013 0.000000 14 C 2.401060 3.371417 2.677144 0.000000 15 H 2.677144 3.730410 2.505322 1.073159 0.000000 16 H 3.371417 4.252658 3.730410 1.074973 1.806013 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.273330 1.422646 0.000000 2 1 0 -1.270698 1.824560 0.000000 3 6 0 0.273330 0.999830 1.200530 4 1 0 -0.169236 1.320140 2.126329 5 1 0 1.329873 0.819083 1.252661 6 6 0 0.273330 0.999830 -1.200530 7 1 0 1.329873 0.819083 -1.252661 8 1 0 -0.169236 1.320140 -2.126329 9 6 0 0.273330 -1.422646 0.000000 10 1 0 1.270698 -1.824560 0.000000 11 6 0 -0.273330 -0.999830 -1.200530 12 1 0 0.169236 -1.320140 -2.126329 13 1 0 -1.329873 -0.819083 -1.252661 14 6 0 -0.273330 -0.999830 1.200530 15 1 0 -1.329873 -0.819083 1.252661 16 1 0 0.169236 -1.320140 2.126329 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6135432 3.9214079 2.4437906 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.9254680921 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.29D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair_ts_(a).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001684 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.618786226 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001877990 -0.001120430 0.000000000 2 1 -0.000191621 0.000257062 0.000000000 3 6 -0.001796992 0.003809436 -0.001285816 4 1 -0.000051520 0.000228716 -0.000396087 5 1 0.000329136 -0.000237012 -0.000716889 6 6 -0.001796992 0.003809436 0.001285816 7 1 0.000329136 -0.000237012 0.000716889 8 1 -0.000051520 0.000228716 0.000396087 9 6 -0.001877990 0.001120430 0.000000000 10 1 0.000191621 -0.000257062 0.000000000 11 6 0.001796992 -0.003809436 0.001285816 12 1 0.000051520 -0.000228716 0.000396087 13 1 -0.000329136 0.000237012 0.000716889 14 6 0.001796992 -0.003809436 -0.001285816 15 1 -0.000329136 0.000237012 -0.000716889 16 1 0.000051520 -0.000228716 -0.000396087 ------------------------------------------------------------------- Cartesian Forces: Max 0.003809436 RMS 0.001376199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003436635 RMS 0.000746981 Search for a saddle point. Step number 4 out of a maximum of 98 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 --- -0.06635 0.01077 0.01409 0.01493 0.01608 Eigenvalues --- 0.01997 0.02651 0.03524 0.03788 0.04118 Eigenvalues --- 0.04299 0.04417 0.05852 0.06050 0.06147 Eigenvalues --- 0.06231 0.06406 0.06693 0.06927 0.08149 Eigenvalues --- 0.08594 0.09352 0.11266 0.13903 0.13925 Eigenvalues --- 0.15291 0.15691 0.17925 0.37080 0.37167 Eigenvalues --- 0.37657 0.37965 0.38055 0.38097 0.38280 Eigenvalues --- 0.38325 0.38342 0.38535 0.38673 0.49556 Eigenvalues --- 0.53878 0.58815 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 R3 1 0.54087 -0.54087 0.14105 0.14105 -0.14105 R11 D11 D35 D4 D42 1 -0.14105 -0.14042 -0.14042 -0.14042 -0.14042 RFO step: Lambda0=0.000000000D+00 Lambda=-8.97709891D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01547306 RMS(Int)= 0.00019611 Iteration 2 RMS(Cart)= 0.00018504 RMS(Int)= 0.00010263 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010263 ClnCor: largest displacement from symmetrization is 1.58D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03203 0.00010 0.00000 0.00100 0.00100 2.03302 R2 2.61772 0.00185 0.00000 0.00591 0.00591 2.62363 R3 2.61772 0.00185 0.00000 0.00591 0.00591 2.62363 R4 2.03140 0.00030 0.00000 0.00176 0.00176 2.03316 R5 2.02798 0.00034 0.00000 0.00182 0.00182 2.02979 R6 3.91747 -0.00344 0.00000 -0.08260 -0.08260 3.83487 R7 2.02798 0.00034 0.00000 0.00182 0.00182 2.02979 R8 2.03140 0.00030 0.00000 0.00176 0.00176 2.03316 R9 3.91747 -0.00344 0.00000 -0.08260 -0.08260 3.83487 R10 2.03203 0.00010 0.00000 0.00100 0.00100 2.03302 R11 2.61772 0.00185 0.00000 0.00591 0.00591 2.62363 R12 2.61772 0.00185 0.00000 0.00591 0.00591 2.62363 R13 2.03140 0.00030 0.00000 0.00176 0.00176 2.03316 R14 2.02798 0.00034 0.00000 0.00182 0.00182 2.02979 R15 2.02798 0.00034 0.00000 0.00182 0.00182 2.02979 R16 2.03140 0.00030 0.00000 0.00176 0.00176 2.03316 A1 2.07158 -0.00050 0.00000 -0.00784 -0.00792 2.06366 A2 2.07158 -0.00050 0.00000 -0.00784 -0.00792 2.06366 A3 2.09694 0.00095 0.00000 0.00634 0.00599 2.10293 A4 2.08630 0.00061 0.00000 -0.00694 -0.00706 2.07924 A5 2.07377 -0.00026 0.00000 0.00198 0.00172 2.07549 A6 1.76233 -0.00011 0.00000 0.01399 0.01384 1.77617 A7 1.99728 -0.00030 0.00000 -0.01247 -0.01263 1.98465 A8 1.75062 -0.00021 0.00000 0.00757 0.00766 1.75828 A9 1.66810 0.00018 0.00000 0.01151 0.01149 1.67959 A10 2.07377 -0.00026 0.00000 0.00198 0.00172 2.07549 A11 2.08630 0.00061 0.00000 -0.00694 -0.00706 2.07924 A12 1.76233 -0.00011 0.00000 0.01399 0.01384 1.77617 A13 1.99728 -0.00030 0.00000 -0.01247 -0.01263 1.98465 A14 1.66810 0.00018 0.00000 0.01151 0.01149 1.67959 A15 1.75062 -0.00021 0.00000 0.00757 0.00766 1.75828 A16 2.07158 -0.00050 0.00000 -0.00784 -0.00792 2.06366 A17 2.07158 -0.00050 0.00000 -0.00784 -0.00792 2.06366 A18 2.09694 0.00095 0.00000 0.00634 0.00599 2.10293 A19 1.76233 -0.00011 0.00000 0.01399 0.01384 1.77617 A20 1.75062 -0.00021 0.00000 0.00757 0.00766 1.75828 A21 1.66810 0.00018 0.00000 0.01151 0.01149 1.67959 A22 2.08630 0.00061 0.00000 -0.00694 -0.00706 2.07924 A23 2.07377 -0.00026 0.00000 0.00198 0.00172 2.07549 A24 1.99728 -0.00030 0.00000 -0.01247 -0.01263 1.98465 A25 1.76233 -0.00011 0.00000 0.01399 0.01384 1.77617 A26 1.66810 0.00018 0.00000 0.01151 0.01149 1.67959 A27 1.75062 -0.00021 0.00000 0.00757 0.00766 1.75828 A28 2.07377 -0.00026 0.00000 0.00198 0.00172 2.07549 A29 2.08630 0.00061 0.00000 -0.00694 -0.00706 2.07924 A30 1.99728 -0.00030 0.00000 -0.01247 -0.01263 1.98465 D1 -0.29644 -0.00004 0.00000 -0.02097 -0.02090 -0.31734 D2 -2.89164 -0.00005 0.00000 0.01756 0.01751 -2.87413 D3 1.59931 -0.00012 0.00000 -0.00524 -0.00525 1.59406 D4 -3.12299 0.00026 0.00000 0.01368 0.01376 -3.10923 D5 0.56500 0.00025 0.00000 0.05220 0.05216 0.61717 D6 -1.22723 0.00018 0.00000 0.02941 0.02940 -1.19783 D7 2.89164 0.00005 0.00000 -0.01756 -0.01751 2.87413 D8 0.29644 0.00004 0.00000 0.02097 0.02090 0.31734 D9 -1.59931 0.00012 0.00000 0.00524 0.00525 -1.59406 D10 -0.56500 -0.00025 0.00000 -0.05220 -0.05216 -0.61717 D11 3.12299 -0.00026 0.00000 -0.01368 -0.01376 3.10923 D12 1.22723 -0.00018 0.00000 -0.02941 -0.02940 1.19783 D13 0.97800 -0.00095 0.00000 -0.01706 -0.01710 0.96090 D14 -1.13062 -0.00070 0.00000 -0.02561 -0.02566 -1.15628 D15 3.12595 -0.00040 0.00000 -0.01707 -0.01708 3.10887 D16 3.12595 -0.00040 0.00000 -0.01707 -0.01708 3.10887 D17 1.01732 -0.00015 0.00000 -0.02562 -0.02564 0.99169 D18 -1.00929 0.00015 0.00000 -0.01709 -0.01705 -1.02635 D19 -1.13062 -0.00070 0.00000 -0.02561 -0.02566 -1.15628 D20 3.04394 -0.00046 0.00000 -0.03416 -0.03422 3.00972 D21 1.01732 -0.00015 0.00000 -0.02562 -0.02564 0.99169 D22 -0.97800 0.00095 0.00000 0.01706 0.01710 -0.96090 D23 -3.12595 0.00040 0.00000 0.01707 0.01708 -3.10887 D24 1.13062 0.00070 0.00000 0.02561 0.02566 1.15628 D25 1.13062 0.00070 0.00000 0.02561 0.02566 1.15628 D26 -1.01732 0.00015 0.00000 0.02562 0.02564 -0.99169 D27 -3.04394 0.00046 0.00000 0.03416 0.03422 -3.00972 D28 -3.12595 0.00040 0.00000 0.01707 0.01708 -3.10887 D29 1.00929 -0.00015 0.00000 0.01709 0.01705 1.02635 D30 -1.01732 0.00015 0.00000 0.02562 0.02564 -0.99169 D31 -1.59931 0.00012 0.00000 0.00524 0.00525 -1.59406 D32 0.29644 0.00004 0.00000 0.02097 0.02090 0.31734 D33 2.89164 0.00005 0.00000 -0.01756 -0.01751 2.87413 D34 1.22723 -0.00018 0.00000 -0.02941 -0.02940 1.19783 D35 3.12299 -0.00026 0.00000 -0.01368 -0.01376 3.10923 D36 -0.56500 -0.00025 0.00000 -0.05220 -0.05216 -0.61717 D37 1.59931 -0.00012 0.00000 -0.00524 -0.00525 1.59406 D38 -2.89164 -0.00005 0.00000 0.01756 0.01751 -2.87413 D39 -0.29644 -0.00004 0.00000 -0.02097 -0.02090 -0.31734 D40 -1.22723 0.00018 0.00000 0.02941 0.02940 -1.19783 D41 0.56500 0.00025 0.00000 0.05220 0.05216 0.61717 D42 -3.12299 0.00026 0.00000 0.01368 0.01376 -3.10923 Item Value Threshold Converged? Maximum Force 0.003437 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.043473 0.001800 NO RMS Displacement 0.015469 0.001200 NO Predicted change in Energy=-4.685015D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.093055 0.837664 0.000000 2 1 0 -3.116112 0.504850 0.000000 3 6 0 -1.532713 1.238662 -1.205310 4 1 0 -2.002168 0.940099 -2.126203 5 1 0 -0.465110 1.333572 -1.275666 6 6 0 -1.532713 1.238662 1.205310 7 1 0 -0.465110 1.333572 1.275666 8 1 0 -2.002168 0.940099 2.126203 9 6 0 -1.370959 3.629456 0.000000 10 1 0 -0.347902 3.962271 0.000000 11 6 0 -1.931301 3.228459 1.205310 12 1 0 -1.461846 3.527022 2.126203 13 1 0 -2.998904 3.133548 1.275666 14 6 0 -1.931301 3.228459 -1.205310 15 1 0 -2.998904 3.133548 -1.275666 16 1 0 -1.461846 3.527022 -2.126203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075830 0.000000 3 C 1.388364 2.120944 0.000000 4 H 2.130608 2.439478 1.075904 0.000000 5 H 2.126842 3.056455 1.074121 1.800217 0.000000 6 C 1.388364 2.120944 2.410621 3.377648 2.702597 7 H 2.126842 3.056455 2.702597 3.753675 2.551332 8 H 2.130608 2.439478 3.377648 4.252405 3.753675 9 C 2.883665 3.578928 2.682319 3.485944 2.778303 10 H 3.578928 4.429079 3.205401 4.048562 2.924229 11 C 2.682319 3.205401 3.151073 4.042350 3.448993 12 H 3.485944 4.048562 4.042350 5.006702 4.168623 13 H 2.778303 2.924229 3.448993 4.168623 4.021110 14 C 2.682319 3.205401 2.029326 2.467723 2.396927 15 H 2.778303 2.924229 2.396927 2.555018 3.108058 16 H 3.485944 4.048562 2.467723 2.642748 2.555018 6 7 8 9 10 6 C 0.000000 7 H 1.074121 0.000000 8 H 1.075904 1.800217 0.000000 9 C 2.682319 2.778303 3.485944 0.000000 10 H 3.205401 2.924229 4.048562 1.075830 0.000000 11 C 2.029326 2.396927 2.467723 1.388364 2.120944 12 H 2.467723 2.555018 2.642748 2.130608 2.439478 13 H 2.396927 3.108058 2.555018 2.126842 3.056455 14 C 3.151073 3.448993 4.042350 1.388364 2.120944 15 H 3.448993 4.021110 4.168623 2.126842 3.056455 16 H 4.042350 4.168623 5.006702 2.130608 2.439478 11 12 13 14 15 11 C 0.000000 12 H 1.075904 0.000000 13 H 1.074121 1.800217 0.000000 14 C 2.410621 3.377648 2.702597 0.000000 15 H 2.702597 3.753675 2.551332 1.074121 0.000000 16 H 3.377648 4.252405 3.753675 1.075904 1.800217 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265998 1.417084 0.000000 2 1 0 -1.264255 1.818198 0.000000 3 6 0 0.265998 0.979176 1.205310 4 1 0 -0.182232 1.308748 2.126203 5 1 0 1.324759 0.812416 1.275666 6 6 0 0.265998 0.979176 -1.205310 7 1 0 1.324759 0.812416 -1.275666 8 1 0 -0.182232 1.308748 -2.126203 9 6 0 0.265998 -1.417084 0.000000 10 1 0 1.264255 -1.818198 0.000000 11 6 0 -0.265998 -0.979176 -1.205310 12 1 0 0.182232 -1.308748 -2.126203 13 1 0 -1.324759 -0.812416 -1.275666 14 6 0 -0.265998 -0.979176 1.205310 15 1 0 -1.324759 -0.812416 1.275666 16 1 0 0.182232 -1.308748 2.126203 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5947028 4.0118795 2.4650882 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.5848516121 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.36D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair_ts_(a).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000105 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (BG) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (BG) (AG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619299265 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000143167 0.000083943 0.000000000 2 1 0.000023155 -0.000054719 0.000000000 3 6 0.000417443 0.000580566 -0.000721942 4 1 -0.000353372 0.000289259 0.000042981 5 1 0.000082991 -0.000010495 0.000162853 6 6 0.000417443 0.000580566 0.000721942 7 1 0.000082991 -0.000010495 -0.000162853 8 1 -0.000353372 0.000289259 -0.000042981 9 6 0.000143167 -0.000083943 0.000000000 10 1 -0.000023155 0.000054719 0.000000000 11 6 -0.000417443 -0.000580566 0.000721942 12 1 0.000353372 -0.000289259 -0.000042981 13 1 -0.000082991 0.000010495 -0.000162853 14 6 -0.000417443 -0.000580566 -0.000721942 15 1 -0.000082991 0.000010495 0.000162853 16 1 0.000353372 -0.000289259 0.000042981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721942 RMS 0.000328121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000839820 RMS 0.000197805 Search for a saddle point. Step number 5 out of a maximum of 98 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 --- -0.06614 0.01076 0.01379 0.01491 0.01618 Eigenvalues --- 0.01937 0.02638 0.03503 0.03776 0.04100 Eigenvalues --- 0.04276 0.04378 0.05823 0.06065 0.06137 Eigenvalues --- 0.06224 0.06392 0.06671 0.06891 0.08127 Eigenvalues --- 0.08570 0.09310 0.11204 0.13727 0.13777 Eigenvalues --- 0.15221 0.15473 0.17794 0.37079 0.37162 Eigenvalues --- 0.37649 0.37965 0.38054 0.38096 0.38280 Eigenvalues --- 0.38325 0.38328 0.38533 0.38656 0.49527 Eigenvalues --- 0.53871 0.58746 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 R3 1 0.54187 -0.54187 0.14163 0.14163 -0.14163 R11 D11 D35 D4 D42 1 -0.14163 -0.13926 -0.13926 -0.13926 -0.13926 RFO step: Lambda0=0.000000000D+00 Lambda=-4.51798793D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00389025 RMS(Int)= 0.00000651 Iteration 2 RMS(Cart)= 0.00000664 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 ClnCor: largest displacement from symmetrization is 2.00D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 -0.00001 0.00000 0.00005 0.00005 2.03308 R2 2.62363 0.00047 0.00000 0.00158 0.00158 2.62521 R3 2.62363 0.00047 0.00000 0.00158 0.00158 2.62521 R4 2.03316 0.00004 0.00000 0.00018 0.00018 2.03334 R5 2.02979 0.00007 0.00000 0.00030 0.00030 2.03009 R6 3.83487 -0.00084 0.00000 -0.01682 -0.01682 3.81805 R7 2.02979 0.00007 0.00000 0.00030 0.00030 2.03009 R8 2.03316 0.00004 0.00000 0.00018 0.00018 2.03334 R9 3.83487 -0.00084 0.00000 -0.01682 -0.01682 3.81805 R10 2.03302 -0.00001 0.00000 0.00005 0.00005 2.03308 R11 2.62363 0.00047 0.00000 0.00158 0.00158 2.62521 R12 2.62363 0.00047 0.00000 0.00158 0.00158 2.62521 R13 2.03316 0.00004 0.00000 0.00018 0.00018 2.03334 R14 2.02979 0.00007 0.00000 0.00030 0.00030 2.03009 R15 2.02979 0.00007 0.00000 0.00030 0.00030 2.03009 R16 2.03316 0.00004 0.00000 0.00018 0.00018 2.03334 A1 2.06366 -0.00007 0.00000 -0.00089 -0.00089 2.06277 A2 2.06366 -0.00007 0.00000 -0.00089 -0.00089 2.06277 A3 2.10293 0.00014 0.00000 0.00005 0.00004 2.10297 A4 2.07924 0.00007 0.00000 -0.00153 -0.00153 2.07771 A5 2.07549 -0.00010 0.00000 -0.00112 -0.00113 2.07435 A6 1.77617 -0.00009 0.00000 0.00213 0.00213 1.77829 A7 1.98465 0.00014 0.00000 0.00140 0.00141 1.98606 A8 1.75828 -0.00024 0.00000 -0.00327 -0.00327 1.75501 A9 1.67959 0.00013 0.00000 0.00347 0.00347 1.68306 A10 2.07549 -0.00010 0.00000 -0.00112 -0.00113 2.07435 A11 2.07924 0.00007 0.00000 -0.00153 -0.00153 2.07771 A12 1.77617 -0.00009 0.00000 0.00213 0.00213 1.77829 A13 1.98465 0.00014 0.00000 0.00140 0.00141 1.98606 A14 1.67959 0.00013 0.00000 0.00347 0.00347 1.68306 A15 1.75828 -0.00024 0.00000 -0.00327 -0.00327 1.75501 A16 2.06366 -0.00007 0.00000 -0.00089 -0.00089 2.06277 A17 2.06366 -0.00007 0.00000 -0.00089 -0.00089 2.06277 A18 2.10293 0.00014 0.00000 0.00005 0.00004 2.10297 A19 1.77617 -0.00009 0.00000 0.00213 0.00213 1.77829 A20 1.75828 -0.00024 0.00000 -0.00327 -0.00327 1.75501 A21 1.67959 0.00013 0.00000 0.00347 0.00347 1.68306 A22 2.07924 0.00007 0.00000 -0.00153 -0.00153 2.07771 A23 2.07549 -0.00010 0.00000 -0.00112 -0.00113 2.07435 A24 1.98465 0.00014 0.00000 0.00140 0.00141 1.98606 A25 1.77617 -0.00009 0.00000 0.00213 0.00213 1.77829 A26 1.67959 0.00013 0.00000 0.00347 0.00347 1.68306 A27 1.75828 -0.00024 0.00000 -0.00327 -0.00327 1.75501 A28 2.07549 -0.00010 0.00000 -0.00112 -0.00113 2.07435 A29 2.07924 0.00007 0.00000 -0.00153 -0.00153 2.07771 A30 1.98465 0.00014 0.00000 0.00140 0.00141 1.98606 D1 -0.31734 0.00021 0.00000 0.00175 0.00175 -0.31559 D2 -2.87413 -0.00004 0.00000 0.00360 0.00360 -2.87053 D3 1.59406 -0.00011 0.00000 -0.00147 -0.00147 1.59259 D4 -3.10923 0.00021 0.00000 0.00741 0.00741 -3.10182 D5 0.61717 -0.00004 0.00000 0.00926 0.00926 0.62643 D6 -1.19783 -0.00011 0.00000 0.00419 0.00419 -1.19364 D7 2.87413 0.00004 0.00000 -0.00360 -0.00360 2.87053 D8 0.31734 -0.00021 0.00000 -0.00175 -0.00175 0.31559 D9 -1.59406 0.00011 0.00000 0.00147 0.00147 -1.59259 D10 -0.61717 0.00004 0.00000 -0.00926 -0.00926 -0.62643 D11 3.10923 -0.00021 0.00000 -0.00741 -0.00741 3.10182 D12 1.19783 0.00011 0.00000 -0.00419 -0.00419 1.19364 D13 0.96090 -0.00008 0.00000 -0.00176 -0.00175 0.95915 D14 -1.15628 0.00001 0.00000 -0.00219 -0.00219 -1.15848 D15 3.10887 -0.00012 0.00000 -0.00387 -0.00387 3.10500 D16 3.10887 -0.00012 0.00000 -0.00387 -0.00387 3.10500 D17 0.99169 -0.00003 0.00000 -0.00430 -0.00431 0.98738 D18 -1.02635 -0.00016 0.00000 -0.00598 -0.00598 -1.03232 D19 -1.15628 0.00001 0.00000 -0.00219 -0.00219 -1.15848 D20 3.00972 0.00010 0.00000 -0.00263 -0.00264 3.00708 D21 0.99169 -0.00003 0.00000 -0.00430 -0.00431 0.98738 D22 -0.96090 0.00008 0.00000 0.00176 0.00175 -0.95915 D23 -3.10887 0.00012 0.00000 0.00387 0.00387 -3.10500 D24 1.15628 -0.00001 0.00000 0.00219 0.00219 1.15848 D25 1.15628 -0.00001 0.00000 0.00219 0.00219 1.15848 D26 -0.99169 0.00003 0.00000 0.00430 0.00431 -0.98738 D27 -3.00972 -0.00010 0.00000 0.00263 0.00264 -3.00708 D28 -3.10887 0.00012 0.00000 0.00387 0.00387 -3.10500 D29 1.02635 0.00016 0.00000 0.00598 0.00598 1.03232 D30 -0.99169 0.00003 0.00000 0.00430 0.00431 -0.98738 D31 -1.59406 0.00011 0.00000 0.00147 0.00147 -1.59259 D32 0.31734 -0.00021 0.00000 -0.00175 -0.00175 0.31559 D33 2.87413 0.00004 0.00000 -0.00360 -0.00360 2.87053 D34 1.19783 0.00011 0.00000 -0.00419 -0.00419 1.19364 D35 3.10923 -0.00021 0.00000 -0.00741 -0.00741 3.10182 D36 -0.61717 0.00004 0.00000 -0.00926 -0.00926 -0.62643 D37 1.59406 -0.00011 0.00000 -0.00147 -0.00147 1.59259 D38 -2.87413 -0.00004 0.00000 0.00360 0.00360 -2.87053 D39 -0.31734 0.00021 0.00000 0.00175 0.00175 -0.31559 D40 -1.19783 -0.00011 0.00000 0.00419 0.00419 -1.19364 D41 0.61717 -0.00004 0.00000 0.00926 0.00926 0.62643 D42 -3.10923 0.00021 0.00000 0.00741 0.00741 -3.10182 Item Value Threshold Converged? Maximum Force 0.000840 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.012973 0.001800 NO RMS Displacement 0.003889 0.001200 NO Predicted change in Energy=-2.262810D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091055 0.838871 0.000000 2 1 0 -3.113969 0.505528 0.000000 3 6 0 -1.532641 1.243215 -1.206049 4 1 0 -2.005546 0.946964 -2.126033 5 1 0 -0.464736 1.335426 -1.277792 6 6 0 -1.532641 1.243215 1.206049 7 1 0 -0.464736 1.335426 1.277792 8 1 0 -2.005546 0.946964 2.126033 9 6 0 -1.372959 3.628249 0.000000 10 1 0 -0.350045 3.961593 0.000000 11 6 0 -1.931373 3.223906 1.206049 12 1 0 -1.458468 3.520157 2.126033 13 1 0 -2.999278 3.131694 1.277792 14 6 0 -1.931373 3.223906 -1.206049 15 1 0 -2.999278 3.131694 -1.277792 16 1 0 -1.458468 3.520157 -2.126033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389199 2.121164 0.000000 4 H 2.130496 2.437926 1.075998 0.000000 5 H 2.127024 3.056129 1.074278 1.801253 0.000000 6 C 1.389199 2.121164 2.412099 3.378487 2.705252 7 H 2.127024 3.056129 2.705252 3.756464 2.555583 8 H 2.130496 2.437926 3.378487 4.252065 3.756464 9 C 2.880329 3.575263 2.677395 3.479867 2.777527 10 H 3.575263 4.425344 3.200417 4.043351 2.922782 11 C 2.677395 3.200417 3.146481 4.036426 3.447730 12 H 3.479867 4.043351 4.036426 5.000068 4.164921 13 H 2.777527 2.922782 3.447730 4.164921 4.022622 14 C 2.677395 3.200417 2.020427 2.456896 2.392180 15 H 2.777527 2.922782 2.392180 2.545597 3.106523 16 H 3.479867 4.043351 2.456896 2.630706 2.545597 6 7 8 9 10 6 C 0.000000 7 H 1.074278 0.000000 8 H 1.075998 1.801253 0.000000 9 C 2.677395 2.777527 3.479867 0.000000 10 H 3.200417 2.922782 4.043351 1.075858 0.000000 11 C 2.020427 2.392180 2.456896 1.389199 2.121164 12 H 2.456896 2.545597 2.630706 2.130496 2.437926 13 H 2.392180 3.106523 2.545597 2.127024 3.056129 14 C 3.146481 3.447730 4.036426 1.389199 2.121164 15 H 3.447730 4.022622 4.164921 2.127024 3.056129 16 H 4.036426 4.164921 5.000068 2.130496 2.437926 11 12 13 14 15 11 C 0.000000 12 H 1.075998 0.000000 13 H 1.074278 1.801253 0.000000 14 C 2.412099 3.378487 2.705252 0.000000 15 H 2.705252 3.756464 2.555583 1.074278 0.000000 16 H 3.378487 4.252065 3.756464 1.075998 1.801253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265078 1.415559 0.000000 2 1 0 -1.263439 1.816491 0.000000 3 6 0 0.265078 0.974815 1.206049 4 1 0 -0.186980 1.301995 2.126033 5 1 0 1.324438 0.811471 1.277792 6 6 0 0.265078 0.974815 -1.206049 7 1 0 1.324438 0.811471 -1.277792 8 1 0 -0.186980 1.301995 -2.126033 9 6 0 0.265078 -1.415559 0.000000 10 1 0 1.263439 -1.816491 0.000000 11 6 0 -0.265078 -0.974815 -1.206049 12 1 0 0.186980 -1.301995 -2.126033 13 1 0 -1.324438 -0.811471 -1.277792 14 6 0 -0.265078 -0.974815 1.206049 15 1 0 -1.324438 -0.811471 1.277792 16 1 0 0.186980 -1.301995 2.126033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916980 4.0323067 2.4711288 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7536134834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair_ts_(a).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000067 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619321751 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244649 0.000149989 0.000000000 2 1 -0.000009367 0.000008686 0.000000000 3 6 0.000220865 0.000012747 -0.000111766 4 1 -0.000045634 -0.000039868 0.000045206 5 1 -0.000009434 0.000036787 -0.000001802 6 6 0.000220865 0.000012747 0.000111766 7 1 -0.000009434 0.000036787 0.000001802 8 1 -0.000045634 -0.000039868 -0.000045206 9 6 0.000244649 -0.000149989 0.000000000 10 1 0.000009367 -0.000008686 0.000000000 11 6 -0.000220865 -0.000012747 0.000111766 12 1 0.000045634 0.000039868 -0.000045206 13 1 0.000009434 -0.000036787 0.000001802 14 6 -0.000220865 -0.000012747 -0.000111766 15 1 0.000009434 -0.000036787 -0.000001802 16 1 0.000045634 0.000039868 0.000045206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244649 RMS 0.000095679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087309 RMS 0.000035532 Search for a saddle point. Step number 6 out of a maximum of 98 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 --- -0.06611 0.01076 0.01221 0.01491 0.01612 Eigenvalues --- 0.02215 0.02637 0.03501 0.03775 0.04098 Eigenvalues --- 0.04274 0.04544 0.05820 0.06021 0.06137 Eigenvalues --- 0.06224 0.06392 0.06669 0.06886 0.08127 Eigenvalues --- 0.08570 0.09306 0.11112 0.13695 0.13750 Eigenvalues --- 0.15208 0.15397 0.17771 0.37079 0.37161 Eigenvalues --- 0.37648 0.37965 0.38053 0.38096 0.38280 Eigenvalues --- 0.38325 0.38327 0.38534 0.38654 0.49525 Eigenvalues --- 0.53870 0.58724 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 R3 1 -0.54200 0.54200 -0.14161 -0.14161 0.14161 R11 D11 D35 D4 D42 1 0.14161 0.13917 0.13917 0.13917 0.13917 RFO step: Lambda0=0.000000000D+00 Lambda=-1.55004875D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00069690 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 4.91D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00001 0.00000 0.00001 0.00001 2.03309 R2 2.62521 0.00009 0.00000 0.00013 0.00013 2.62533 R3 2.62521 0.00009 0.00000 0.00013 0.00013 2.62533 R4 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03334 R5 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R6 3.81805 -0.00008 0.00000 -0.00016 -0.00016 3.81789 R7 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R8 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03334 R9 3.81805 -0.00008 0.00000 -0.00016 -0.00016 3.81789 R10 2.03308 0.00001 0.00000 0.00001 0.00001 2.03309 R11 2.62521 0.00009 0.00000 0.00013 0.00013 2.62533 R12 2.62521 0.00009 0.00000 0.00013 0.00013 2.62533 R13 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03334 R14 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R15 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R16 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03334 A1 2.06277 0.00001 0.00000 -0.00019 -0.00019 2.06258 A2 2.06277 0.00001 0.00000 -0.00019 -0.00019 2.06258 A3 2.10297 0.00000 0.00000 0.00064 0.00064 2.10361 A4 2.07771 -0.00003 0.00000 -0.00099 -0.00099 2.07672 A5 2.07435 0.00002 0.00000 0.00060 0.00060 2.07495 A6 1.77829 -0.00003 0.00000 -0.00057 -0.00057 1.77773 A7 1.98606 0.00002 0.00000 0.00041 0.00041 1.98647 A8 1.75501 0.00002 0.00000 0.00064 0.00064 1.75565 A9 1.68306 0.00001 0.00000 -0.00002 -0.00002 1.68305 A10 2.07435 0.00002 0.00000 0.00060 0.00060 2.07495 A11 2.07771 -0.00003 0.00000 -0.00099 -0.00099 2.07672 A12 1.77829 -0.00003 0.00000 -0.00057 -0.00057 1.77773 A13 1.98606 0.00002 0.00000 0.00041 0.00041 1.98647 A14 1.68306 0.00001 0.00000 -0.00002 -0.00002 1.68305 A15 1.75501 0.00002 0.00000 0.00064 0.00064 1.75565 A16 2.06277 0.00001 0.00000 -0.00019 -0.00019 2.06258 A17 2.06277 0.00001 0.00000 -0.00019 -0.00019 2.06258 A18 2.10297 0.00000 0.00000 0.00064 0.00064 2.10361 A19 1.77829 -0.00003 0.00000 -0.00057 -0.00057 1.77773 A20 1.75501 0.00002 0.00000 0.00064 0.00064 1.75565 A21 1.68306 0.00001 0.00000 -0.00002 -0.00002 1.68305 A22 2.07771 -0.00003 0.00000 -0.00099 -0.00099 2.07672 A23 2.07435 0.00002 0.00000 0.00060 0.00060 2.07495 A24 1.98606 0.00002 0.00000 0.00041 0.00041 1.98647 A25 1.77829 -0.00003 0.00000 -0.00057 -0.00057 1.77773 A26 1.68306 0.00001 0.00000 -0.00002 -0.00002 1.68305 A27 1.75501 0.00002 0.00000 0.00064 0.00064 1.75565 A28 2.07435 0.00002 0.00000 0.00060 0.00060 2.07495 A29 2.07771 -0.00003 0.00000 -0.00099 -0.00099 2.07672 A30 1.98606 0.00002 0.00000 0.00041 0.00041 1.98647 D1 -0.31559 0.00001 0.00000 -0.00004 -0.00004 -0.31564 D2 -2.87053 -0.00001 0.00000 -0.00021 -0.00021 -2.87074 D3 1.59259 -0.00001 0.00000 -0.00005 -0.00005 1.59254 D4 -3.10182 -0.00005 0.00000 -0.00081 -0.00081 -3.10264 D5 0.62643 -0.00006 0.00000 -0.00098 -0.00098 0.62545 D6 -1.19364 -0.00006 0.00000 -0.00082 -0.00082 -1.19446 D7 2.87053 0.00001 0.00000 0.00021 0.00021 2.87074 D8 0.31559 -0.00001 0.00000 0.00004 0.00004 0.31564 D9 -1.59259 0.00001 0.00000 0.00005 0.00005 -1.59254 D10 -0.62643 0.00006 0.00000 0.00098 0.00098 -0.62545 D11 3.10182 0.00005 0.00000 0.00081 0.00081 3.10264 D12 1.19364 0.00006 0.00000 0.00082 0.00082 1.19446 D13 0.95915 0.00002 0.00000 -0.00024 -0.00024 0.95890 D14 -1.15848 0.00001 0.00000 -0.00072 -0.00072 -1.15920 D15 3.10500 -0.00002 0.00000 -0.00128 -0.00128 3.10373 D16 3.10500 -0.00002 0.00000 -0.00128 -0.00128 3.10373 D17 0.98738 -0.00003 0.00000 -0.00175 -0.00175 0.98562 D18 -1.03232 -0.00006 0.00000 -0.00231 -0.00231 -1.03464 D19 -1.15848 0.00001 0.00000 -0.00072 -0.00072 -1.15920 D20 3.00708 -0.00001 0.00000 -0.00119 -0.00119 3.00589 D21 0.98738 -0.00003 0.00000 -0.00175 -0.00175 0.98562 D22 -0.95915 -0.00002 0.00000 0.00024 0.00024 -0.95890 D23 -3.10500 0.00002 0.00000 0.00128 0.00128 -3.10373 D24 1.15848 -0.00001 0.00000 0.00072 0.00072 1.15920 D25 1.15848 -0.00001 0.00000 0.00072 0.00072 1.15920 D26 -0.98738 0.00003 0.00000 0.00175 0.00175 -0.98562 D27 -3.00708 0.00001 0.00000 0.00119 0.00119 -3.00589 D28 -3.10500 0.00002 0.00000 0.00128 0.00128 -3.10373 D29 1.03232 0.00006 0.00000 0.00231 0.00231 1.03464 D30 -0.98738 0.00003 0.00000 0.00175 0.00175 -0.98562 D31 -1.59259 0.00001 0.00000 0.00005 0.00005 -1.59254 D32 0.31559 -0.00001 0.00000 0.00004 0.00004 0.31564 D33 2.87053 0.00001 0.00000 0.00021 0.00021 2.87074 D34 1.19364 0.00006 0.00000 0.00082 0.00082 1.19446 D35 3.10182 0.00005 0.00000 0.00081 0.00081 3.10264 D36 -0.62643 0.00006 0.00000 0.00098 0.00098 -0.62545 D37 1.59259 -0.00001 0.00000 -0.00005 -0.00005 1.59254 D38 -2.87053 -0.00001 0.00000 -0.00021 -0.00021 -2.87074 D39 -0.31559 0.00001 0.00000 -0.00004 -0.00004 -0.31564 D40 -1.19364 -0.00006 0.00000 -0.00082 -0.00082 -1.19446 D41 0.62643 -0.00006 0.00000 -0.00098 -0.00098 0.62545 D42 -3.10182 -0.00005 0.00000 -0.00081 -0.00081 -3.10264 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001722 0.001800 YES RMS Displacement 0.000697 0.001200 YES Predicted change in Energy=-7.749851D-07 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) 1.3892 -DE/DX = 0.0001 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.0204 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,11) 2.0204 -DE/DX = -0.0001 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3892 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1882 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1882 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4914 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0438 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8517 -DE/DX = 0.0 ! ! A6 A(1,3,14) 101.8886 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.7928 -DE/DX = 0.0 ! ! A8 A(4,3,14) 100.5548 -DE/DX = 0.0 ! ! A9 A(5,3,14) 96.4324 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8517 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0438 -DE/DX = 0.0 ! ! A12 A(1,6,11) 101.8886 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.7928 -DE/DX = 0.0 ! ! A14 A(7,6,11) 96.4324 -DE/DX = 0.0 ! ! A15 A(8,6,11) 100.5548 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1882 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1882 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.4914 -DE/DX = 0.0 ! ! A19 A(6,11,9) 101.8886 -DE/DX = 0.0 ! ! A20 A(6,11,12) 100.5548 -DE/DX = 0.0 ! ! A21 A(6,11,13) 96.4324 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0438 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8517 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.7928 -DE/DX = 0.0 ! ! A25 A(3,14,9) 101.8886 -DE/DX = 0.0 ! ! A26 A(3,14,15) 96.4324 -DE/DX = 0.0 ! ! A27 A(3,14,16) 100.5548 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8517 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0438 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.7928 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0822 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.4692 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) 91.2487 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -177.7214 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 35.8917 -DE/DX = -0.0001 ! ! D6 D(6,1,3,14) -68.3905 -DE/DX = -0.0001 ! ! D7 D(2,1,6,7) 164.4692 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) 18.0822 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) -91.2487 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -35.8917 -DE/DX = 0.0001 ! ! D11 D(3,1,6,8) 177.7214 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) 68.3905 -DE/DX = 0.0001 ! ! D13 D(1,3,14,9) 54.9551 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) -66.3759 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) 177.9037 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) 177.9037 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) 56.5727 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) -59.1478 -DE/DX = -0.0001 ! ! D19 D(5,3,14,9) -66.3759 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) 172.2931 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) 56.5727 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) -54.9551 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) -177.9037 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) 66.3759 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) 66.3759 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) -56.5727 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) -172.2931 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) -177.9037 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) 59.1478 -DE/DX = 0.0001 ! ! D30 D(8,6,11,13) -56.5727 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) -91.2487 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0822 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4692 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) 68.3905 -DE/DX = 0.0001 ! ! D35 D(14,9,11,12) 177.7214 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8917 -DE/DX = 0.0001 ! ! D37 D(10,9,14,3) 91.2487 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4692 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0822 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) -68.3905 -DE/DX = -0.0001 ! ! D41 D(11,9,14,15) 35.8917 -DE/DX = -0.0001 ! ! D42 D(11,9,14,16) -177.7214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091055 0.838871 0.000000 2 1 0 -3.113969 0.505528 0.000000 3 6 0 -1.532641 1.243215 -1.206049 4 1 0 -2.005546 0.946964 -2.126033 5 1 0 -0.464736 1.335426 -1.277792 6 6 0 -1.532641 1.243215 1.206049 7 1 0 -0.464736 1.335426 1.277792 8 1 0 -2.005546 0.946964 2.126033 9 6 0 -1.372959 3.628249 0.000000 10 1 0 -0.350045 3.961593 0.000000 11 6 0 -1.931373 3.223906 1.206049 12 1 0 -1.458468 3.520157 2.126033 13 1 0 -2.999278 3.131694 1.277792 14 6 0 -1.931373 3.223906 -1.206049 15 1 0 -2.999278 3.131694 -1.277792 16 1 0 -1.458468 3.520157 -2.126033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389199 2.121164 0.000000 4 H 2.130496 2.437926 1.075998 0.000000 5 H 2.127024 3.056129 1.074278 1.801253 0.000000 6 C 1.389199 2.121164 2.412099 3.378487 2.705252 7 H 2.127024 3.056129 2.705252 3.756464 2.555583 8 H 2.130496 2.437926 3.378487 4.252065 3.756464 9 C 2.880329 3.575263 2.677395 3.479867 2.777527 10 H 3.575263 4.425344 3.200417 4.043351 2.922782 11 C 2.677395 3.200417 3.146481 4.036426 3.447730 12 H 3.479867 4.043351 4.036426 5.000068 4.164921 13 H 2.777527 2.922782 3.447730 4.164921 4.022622 14 C 2.677395 3.200417 2.020427 2.456896 2.392180 15 H 2.777527 2.922782 2.392180 2.545597 3.106523 16 H 3.479867 4.043351 2.456896 2.630706 2.545597 6 7 8 9 10 6 C 0.000000 7 H 1.074278 0.000000 8 H 1.075998 1.801253 0.000000 9 C 2.677395 2.777527 3.479867 0.000000 10 H 3.200417 2.922782 4.043351 1.075858 0.000000 11 C 2.020427 2.392180 2.456896 1.389199 2.121164 12 H 2.456896 2.545597 2.630706 2.130496 2.437926 13 H 2.392180 3.106523 2.545597 2.127024 3.056129 14 C 3.146481 3.447730 4.036426 1.389199 2.121164 15 H 3.447730 4.022622 4.164921 2.127024 3.056129 16 H 4.036426 4.164921 5.000068 2.130496 2.437926 11 12 13 14 15 11 C 0.000000 12 H 1.075998 0.000000 13 H 1.074278 1.801253 0.000000 14 C 2.412099 3.378487 2.705252 0.000000 15 H 2.705252 3.756464 2.555583 1.074278 0.000000 16 H 3.378487 4.252065 3.756464 1.075998 1.801253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265078 1.415559 0.000000 2 1 0 -1.263439 1.816491 0.000000 3 6 0 0.265078 0.974815 1.206049 4 1 0 -0.186980 1.301995 2.126033 5 1 0 1.324438 0.811471 1.277792 6 6 0 0.265078 0.974815 -1.206049 7 1 0 1.324438 0.811471 -1.277792 8 1 0 -0.186980 1.301995 -2.126033 9 6 0 0.265078 -1.415559 0.000000 10 1 0 1.263439 -1.816491 0.000000 11 6 0 -0.265078 -0.974815 -1.206049 12 1 0 0.186980 -1.301995 -2.126033 13 1 0 -1.324438 -0.811471 -1.277792 14 6 0 -0.265078 -0.974815 1.206049 15 1 0 -1.324438 -0.811471 1.277792 16 1 0 0.186980 -1.301995 2.126033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916980 4.0323067 2.4711288 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10055 -1.03232 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76466 -0.74763 -0.65473 -0.63086 -0.60675 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50757 -0.50306 Alpha occ. eigenvalues -- -0.47890 -0.33714 -0.28112 Alpha virt. eigenvalues -- 0.14408 0.20678 0.28006 0.28795 0.30975 Alpha virt. eigenvalues -- 0.32785 0.33091 0.34119 0.37762 0.38019 Alpha virt. eigenvalues -- 0.38452 0.38827 0.41864 0.53032 0.53986 Alpha virt. eigenvalues -- 0.57309 0.57357 0.88002 0.88832 0.89357 Alpha virt. eigenvalues -- 0.93601 0.97961 0.98265 1.06965 1.07131 Alpha virt. eigenvalues -- 1.07494 1.09168 1.12121 1.14702 1.20025 Alpha virt. eigenvalues -- 1.26117 1.28952 1.29568 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34285 1.38373 1.40618 1.41968 1.43378 Alpha virt. eigenvalues -- 1.45974 1.48855 1.61258 1.62696 1.67649 Alpha virt. eigenvalues -- 1.77700 1.95847 2.00000 2.28263 2.30788 Alpha virt. eigenvalues -- 2.75425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303443 0.407662 0.438446 -0.044418 -0.049784 0.438446 2 H 0.407662 0.468798 -0.042390 -0.002379 0.002278 -0.042390 3 C 0.438446 -0.042390 5.373075 0.387635 0.397057 -0.112913 4 H -0.044418 -0.002379 0.387635 0.471771 -0.024107 0.003385 5 H -0.049784 0.002278 0.397057 -0.024107 0.474518 0.000554 6 C 0.438446 -0.042390 -0.112913 0.003385 0.000554 5.373075 7 H -0.049784 0.002278 0.000554 -0.000042 0.001860 0.397057 8 H -0.044418 -0.002379 0.003385 -0.000062 -0.000042 0.387635 9 C -0.052437 0.000008 -0.055720 0.001083 -0.006386 -0.055720 10 H 0.000008 0.000004 0.000215 -0.000016 0.000397 0.000215 11 C -0.055720 0.000215 -0.018484 0.000188 0.000461 0.093399 12 H 0.001083 -0.000016 0.000188 0.000000 -0.000011 -0.010575 13 H -0.006386 0.000397 0.000461 -0.000011 -0.000005 -0.021007 14 C -0.055720 0.000215 0.093399 -0.010575 -0.021007 -0.018484 15 H -0.006386 0.000397 -0.021007 -0.000564 0.000960 0.000461 16 H 0.001083 -0.000016 -0.010575 -0.000289 -0.000564 0.000188 7 8 9 10 11 12 1 C -0.049784 -0.044418 -0.052437 0.000008 -0.055720 0.001083 2 H 0.002278 -0.002379 0.000008 0.000004 0.000215 -0.000016 3 C 0.000554 0.003385 -0.055720 0.000215 -0.018484 0.000188 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000188 0.000000 5 H 0.001860 -0.000042 -0.006386 0.000397 0.000461 -0.000011 6 C 0.397057 0.387635 -0.055720 0.000215 0.093399 -0.010575 7 H 0.474518 -0.024107 -0.006386 0.000397 -0.021007 -0.000564 8 H -0.024107 0.471771 0.001083 -0.000016 -0.010575 -0.000289 9 C -0.006386 0.001083 5.303443 0.407662 0.438446 -0.044418 10 H 0.000397 -0.000016 0.407662 0.468798 -0.042390 -0.002379 11 C -0.021007 -0.010575 0.438446 -0.042390 5.373075 0.387635 12 H -0.000564 -0.000289 -0.044418 -0.002379 0.387635 0.471771 13 H 0.000960 -0.000564 -0.049784 0.002278 0.397057 -0.024107 14 C 0.000461 0.000188 0.438446 -0.042390 -0.112913 0.003385 15 H -0.000005 -0.000011 -0.049784 0.002278 0.000554 -0.000042 16 H -0.000011 0.000000 -0.044418 -0.002379 0.003385 -0.000062 13 14 15 16 1 C -0.006386 -0.055720 -0.006386 0.001083 2 H 0.000397 0.000215 0.000397 -0.000016 3 C 0.000461 0.093399 -0.021007 -0.010575 4 H -0.000011 -0.010575 -0.000564 -0.000289 5 H -0.000005 -0.021007 0.000960 -0.000564 6 C -0.021007 -0.018484 0.000461 0.000188 7 H 0.000960 0.000461 -0.000005 -0.000011 8 H -0.000564 0.000188 -0.000011 0.000000 9 C -0.049784 0.438446 -0.049784 -0.044418 10 H 0.002278 -0.042390 0.002278 -0.002379 11 C 0.397057 -0.112913 0.000554 0.003385 12 H -0.024107 0.003385 -0.000042 -0.000062 13 H 0.474518 0.000554 0.001860 -0.000042 14 C 0.000554 5.373075 0.397057 0.387635 15 H 0.001860 0.397057 0.474518 -0.024107 16 H -0.000042 0.387635 -0.024107 0.471771 Mulliken charges: 1 1 C -0.225117 2 H 0.207319 3 C -0.433326 4 H 0.218403 5 H 0.223822 6 C -0.433326 7 H 0.223822 8 H 0.218403 9 C -0.225117 10 H 0.207319 11 C -0.433326 12 H 0.218403 13 H 0.223822 14 C -0.433326 15 H 0.223822 16 H 0.218403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017798 3 C 0.008899 6 C 0.008899 9 C -0.017798 11 C 0.008899 14 C 0.008899 Electronic spatial extent (au): = 569.9475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9175 YY= -44.3375 ZZ= -35.6387 XY= -2.0901 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0471 YY= -5.3729 ZZ= 3.3259 XY= -2.0901 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.5908 YYYY= -404.3045 ZZZZ= -308.1393 XXXY= -3.8175 XXXZ= 0.0000 YYYX= -14.8466 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6705 XXZZ= -68.8989 YYZZ= -111.4438 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3904 N-N= 2.317536134834D+02 E-N=-1.001847649464D+03 KE= 2.312269505015D+02 Symmetry AG KE= 7.470604558307D+01 Symmetry BG KE= 3.950867621769D+01 Symmetry AU KE= 4.131957972297D+01 Symmetry BU KE= 7.569264897774D+01 1|1| IMPERIAL COLLEGE-CHWS-289|FTS|RHF|3-21G|C6H10|AM2912|20-Jan-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral= grid=ultrafine||chair_ts_(a)||0,1|C,-2.0910553167,0.8388712609,0.|H,-3 .1139694842,0.5055277715,0.|C,-1.5326414334,1.2432145313,-1.2060493586 |H,-2.0055458139,0.9469639375,-2.1260327358|H,-0.4647358219,1.33542619 12,-1.2777915472|C,-1.5326414334,1.2432145313,1.2060493586|H,-0.464735 8219,1.3354261912,1.2777915472|H,-2.0055458139,0.9469639375,2.12603273 58|C,-1.3729587633,3.6282492991,0.|H,-0.3500445958,3.9615927885,0.|C,- 1.9313726466,3.2239060287,1.2060493586|H,-1.4584682661,3.5201566225,2. 1260327358|H,-2.9992782581,3.1316943688,1.2777915472|C,-1.9313726466,3 .2239060287,-1.2060493586|H,-2.9992782581,3.1316943688,-1.2777915472|H ,-1.4584682661,3.5201566225,-2.1260327358||Version=EM64W-G09RevD.01|St ate=1-AG|HF=-231.6193218|RMSD=7.862e-009|RMSF=9.568e-005|Dipole=0.,0., 0.|Quadrupole=1.7044928,-4.1771888,2.472696,1.1723886,0.,0.|PG=C02H [S GH(C2H2),X(C4H8)]||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 14:32:16 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair_ts_(a).chk" ------------ chair_ts_(a) ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0910553167,0.8388712609,0. H,0,-3.1139694842,0.5055277715,0. C,0,-1.5326414334,1.2432145313,-1.2060493586 H,0,-2.0055458139,0.9469639375,-2.1260327358 H,0,-0.4647358219,1.3354261912,-1.2777915472 C,0,-1.5326414334,1.2432145313,1.2060493586 H,0,-0.4647358219,1.3354261912,1.2777915472 H,0,-2.0055458139,0.9469639375,2.1260327358 C,0,-1.3729587633,3.6282492991,0. H,0,-0.3500445958,3.9615927885,0. C,0,-1.9313726466,3.2239060287,1.2060493586 H,0,-1.4584682661,3.5201566225,2.1260327358 H,0,-2.9992782581,3.1316943688,1.2777915472 C,0,-1.9313726466,3.2239060287,-1.2060493586 H,0,-2.9992782581,3.1316943688,-1.2777915472 H,0,-1.4584682661,3.5201566225,-2.1260327358 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) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.0204 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1882 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1882 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4914 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0438 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8517 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 101.8886 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 113.7928 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 100.5548 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 96.4324 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 118.8517 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.0438 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 101.8886 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.7928 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 96.4324 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 100.5548 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.1882 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 118.1882 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 120.4914 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 101.8886 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 100.5548 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 96.4324 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.0438 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 118.8517 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.7928 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 101.8886 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 96.4324 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 100.5548 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 118.8517 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.0438 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.7928 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0822 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.4692 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) 91.2487 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -177.7214 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 35.8917 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) -68.3905 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) 164.4692 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) 18.0822 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) -91.2487 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -35.8917 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 177.7214 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) 68.3905 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) 54.9551 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) -66.3759 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) 177.9037 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) 177.9037 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) 56.5727 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) -59.1478 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) -66.3759 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) 172.2931 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) 56.5727 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) -54.9551 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) -177.9037 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) 66.3759 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) 66.3759 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) -56.5727 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) -172.2931 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) -177.9037 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) 59.1478 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) -56.5727 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) -91.2487 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 18.0822 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 164.4692 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) 68.3905 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) 177.7214 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) -35.8917 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) 91.2487 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -164.4692 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -18.0822 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) -68.3905 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) 35.8917 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -177.7214 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.091055 0.838871 0.000000 2 1 0 -3.113969 0.505528 0.000000 3 6 0 -1.532641 1.243215 -1.206049 4 1 0 -2.005546 0.946964 -2.126033 5 1 0 -0.464736 1.335426 -1.277792 6 6 0 -1.532641 1.243215 1.206049 7 1 0 -0.464736 1.335426 1.277792 8 1 0 -2.005546 0.946964 2.126033 9 6 0 -1.372959 3.628249 0.000000 10 1 0 -0.350045 3.961593 0.000000 11 6 0 -1.931373 3.223906 1.206049 12 1 0 -1.458468 3.520157 2.126033 13 1 0 -2.999278 3.131694 1.277792 14 6 0 -1.931373 3.223906 -1.206049 15 1 0 -2.999278 3.131694 -1.277792 16 1 0 -1.458468 3.520157 -2.126033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075858 0.000000 3 C 1.389199 2.121164 0.000000 4 H 2.130496 2.437926 1.075998 0.000000 5 H 2.127024 3.056129 1.074278 1.801253 0.000000 6 C 1.389199 2.121164 2.412099 3.378487 2.705252 7 H 2.127024 3.056129 2.705252 3.756464 2.555583 8 H 2.130496 2.437926 3.378487 4.252065 3.756464 9 C 2.880329 3.575263 2.677395 3.479867 2.777527 10 H 3.575263 4.425344 3.200417 4.043351 2.922782 11 C 2.677395 3.200417 3.146481 4.036426 3.447730 12 H 3.479867 4.043351 4.036426 5.000068 4.164921 13 H 2.777527 2.922782 3.447730 4.164921 4.022622 14 C 2.677395 3.200417 2.020427 2.456896 2.392180 15 H 2.777527 2.922782 2.392180 2.545597 3.106523 16 H 3.479867 4.043351 2.456896 2.630706 2.545597 6 7 8 9 10 6 C 0.000000 7 H 1.074278 0.000000 8 H 1.075998 1.801253 0.000000 9 C 2.677395 2.777527 3.479867 0.000000 10 H 3.200417 2.922782 4.043351 1.075858 0.000000 11 C 2.020427 2.392180 2.456896 1.389199 2.121164 12 H 2.456896 2.545597 2.630706 2.130496 2.437926 13 H 2.392180 3.106523 2.545597 2.127024 3.056129 14 C 3.146481 3.447730 4.036426 1.389199 2.121164 15 H 3.447730 4.022622 4.164921 2.127024 3.056129 16 H 4.036426 4.164921 5.000068 2.130496 2.437926 11 12 13 14 15 11 C 0.000000 12 H 1.075998 0.000000 13 H 1.074278 1.801253 0.000000 14 C 2.412099 3.378487 2.705252 0.000000 15 H 2.705252 3.756464 2.555583 1.074278 0.000000 16 H 3.378487 4.252065 3.756464 1.075998 1.801253 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2H[SGH(C2H2),X(C4H8)] Deg. of freedom 12 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265078 1.415559 0.000000 2 1 0 -1.263439 1.816491 0.000000 3 6 0 0.265078 0.974815 1.206049 4 1 0 -0.186980 1.301995 2.126033 5 1 0 1.324438 0.811471 1.277792 6 6 0 0.265078 0.974815 -1.206049 7 1 0 1.324438 0.811471 -1.277792 8 1 0 -0.186980 1.301995 -2.126033 9 6 0 0.265078 -1.415559 0.000000 10 1 0 1.263439 -1.816491 0.000000 11 6 0 -0.265078 -0.974815 -1.206049 12 1 0 0.186980 -1.301995 -2.126033 13 1 0 -1.324438 -0.811471 -1.277792 14 6 0 -0.265078 -0.974815 1.206049 15 1 0 -1.324438 -0.811471 1.277792 16 1 0 0.186980 -1.301995 2.126033 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5916980 4.0323067 2.4711288 Standard basis: 3-21G (6D, 7F) There are 22 symmetry adapted cartesian basis functions of AG symmetry. There are 15 symmetry adapted cartesian basis functions of BG symmetry. There are 15 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 15 symmetry adapted basis functions of BG symmetry. There are 15 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7536134834 Hartrees. NAtoms= 16 NActive= 16 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.37D-03 NBF= 22 15 15 22 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 22 15 15 22 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\chair_ts_(a).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) Keep R1 ints in memory in symmetry-blocked form, NReq=4861258. 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) = -231.619321751 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=4826247. 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= 2.73D+01 3.50D+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= 1.62D-01 1.61D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.99D-03 2.66D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 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 6.64D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.45D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-12 6.77D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 8.05D-14 1.09D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 28 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 symmetry-blocked form, NReq=4826615. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. Will reuse 3 saved solutions. 15 vectors produced by pass 0 Test12= 6.52D-15 5.56D-09 XBig12= 6.98D-02 1.25D-01. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.52D-15 5.56D-09 XBig12= 6.38D-03 3.91D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 1.73D-04 2.98D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 1.56D-06 1.94D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 2.04D-08 2.49D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 2.47D-10 2.60D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 2.81D-12 3.78D-07. 6 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 1.94D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.67D-15 Solved reduced A of dimension 111 with 15 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 (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) Virtual (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (BG) (AG) (AG) (BU) (AU) (BU) (AG) (AU) (AG) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (BG) (AG) (BU) (AU) (AG) (AU) (BU) (BU) (AG) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17063 -11.17001 -11.16993 -11.16972 -11.15038 Alpha occ. eigenvalues -- -11.15037 -1.10055 -1.03232 -0.95522 -0.87204 Alpha occ. eigenvalues -- -0.76466 -0.74763 -0.65473 -0.63086 -0.60675 Alpha occ. eigenvalues -- -0.57223 -0.52887 -0.50792 -0.50757 -0.50306 Alpha occ. eigenvalues -- -0.47890 -0.33714 -0.28112 Alpha virt. eigenvalues -- 0.14408 0.20678 0.28006 0.28795 0.30975 Alpha virt. eigenvalues -- 0.32785 0.33091 0.34119 0.37762 0.38019 Alpha virt. eigenvalues -- 0.38452 0.38827 0.41864 0.53032 0.53986 Alpha virt. eigenvalues -- 0.57309 0.57357 0.88002 0.88832 0.89357 Alpha virt. eigenvalues -- 0.93601 0.97961 0.98265 1.06965 1.07131 Alpha virt. eigenvalues -- 1.07494 1.09168 1.12121 1.14702 1.20025 Alpha virt. eigenvalues -- 1.26117 1.28952 1.29568 1.31539 1.33175 Alpha virt. eigenvalues -- 1.34285 1.38373 1.40618 1.41968 1.43378 Alpha virt. eigenvalues -- 1.45974 1.48855 1.61258 1.62696 1.67649 Alpha virt. eigenvalues -- 1.77700 1.95847 2.00000 2.28263 2.30788 Alpha virt. eigenvalues -- 2.75425 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303442 0.407662 0.438446 -0.044418 -0.049784 0.438446 2 H 0.407662 0.468798 -0.042390 -0.002379 0.002278 -0.042390 3 C 0.438446 -0.042390 5.373075 0.387635 0.397057 -0.112913 4 H -0.044418 -0.002379 0.387635 0.471771 -0.024107 0.003385 5 H -0.049784 0.002278 0.397057 -0.024107 0.474518 0.000554 6 C 0.438446 -0.042390 -0.112913 0.003385 0.000554 5.373075 7 H -0.049784 0.002278 0.000554 -0.000042 0.001860 0.397057 8 H -0.044418 -0.002379 0.003385 -0.000062 -0.000042 0.387635 9 C -0.052437 0.000008 -0.055720 0.001083 -0.006386 -0.055720 10 H 0.000008 0.000004 0.000215 -0.000016 0.000397 0.000215 11 C -0.055720 0.000215 -0.018484 0.000188 0.000461 0.093399 12 H 0.001083 -0.000016 0.000188 0.000000 -0.000011 -0.010575 13 H -0.006386 0.000397 0.000461 -0.000011 -0.000005 -0.021007 14 C -0.055720 0.000215 0.093399 -0.010575 -0.021007 -0.018484 15 H -0.006386 0.000397 -0.021007 -0.000564 0.000960 0.000461 16 H 0.001083 -0.000016 -0.010575 -0.000289 -0.000564 0.000188 7 8 9 10 11 12 1 C -0.049784 -0.044418 -0.052437 0.000008 -0.055720 0.001083 2 H 0.002278 -0.002379 0.000008 0.000004 0.000215 -0.000016 3 C 0.000554 0.003385 -0.055720 0.000215 -0.018484 0.000188 4 H -0.000042 -0.000062 0.001083 -0.000016 0.000188 0.000000 5 H 0.001860 -0.000042 -0.006386 0.000397 0.000461 -0.000011 6 C 0.397057 0.387635 -0.055720 0.000215 0.093399 -0.010575 7 H 0.474518 -0.024107 -0.006386 0.000397 -0.021007 -0.000564 8 H -0.024107 0.471771 0.001083 -0.000016 -0.010575 -0.000289 9 C -0.006386 0.001083 5.303442 0.407662 0.438446 -0.044418 10 H 0.000397 -0.000016 0.407662 0.468798 -0.042390 -0.002379 11 C -0.021007 -0.010575 0.438446 -0.042390 5.373075 0.387635 12 H -0.000564 -0.000289 -0.044418 -0.002379 0.387635 0.471771 13 H 0.000960 -0.000564 -0.049784 0.002278 0.397057 -0.024107 14 C 0.000461 0.000188 0.438446 -0.042390 -0.112913 0.003385 15 H -0.000005 -0.000011 -0.049784 0.002278 0.000554 -0.000042 16 H -0.000011 0.000000 -0.044418 -0.002379 0.003385 -0.000062 13 14 15 16 1 C -0.006386 -0.055720 -0.006386 0.001083 2 H 0.000397 0.000215 0.000397 -0.000016 3 C 0.000461 0.093399 -0.021007 -0.010575 4 H -0.000011 -0.010575 -0.000564 -0.000289 5 H -0.000005 -0.021007 0.000960 -0.000564 6 C -0.021007 -0.018484 0.000461 0.000188 7 H 0.000960 0.000461 -0.000005 -0.000011 8 H -0.000564 0.000188 -0.000011 0.000000 9 C -0.049784 0.438446 -0.049784 -0.044418 10 H 0.002278 -0.042390 0.002278 -0.002379 11 C 0.397057 -0.112913 0.000554 0.003385 12 H -0.024107 0.003385 -0.000042 -0.000062 13 H 0.474518 0.000554 0.001860 -0.000042 14 C 0.000554 5.373075 0.397057 0.387635 15 H 0.001860 0.397057 0.474518 -0.024107 16 H -0.000042 0.387635 -0.024107 0.471771 Mulliken charges: 1 1 C -0.225117 2 H 0.207319 3 C -0.433326 4 H 0.218403 5 H 0.223822 6 C -0.433326 7 H 0.223822 8 H 0.218403 9 C -0.225117 10 H 0.207319 11 C -0.433326 12 H 0.218403 13 H 0.223822 14 C -0.433326 15 H 0.223822 16 H 0.218403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017798 3 C 0.008899 6 C 0.008899 9 C -0.017798 11 C 0.008899 14 C 0.008899 APT charges: 1 1 C -0.212298 2 H 0.027463 3 C 0.084219 4 H 0.017966 5 H -0.009768 6 C 0.084219 7 H -0.009768 8 H 0.017966 9 C -0.212298 10 H 0.027463 11 C 0.084219 12 H 0.017966 13 H -0.009768 14 C 0.084219 15 H -0.009768 16 H 0.017966 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184835 3 C 0.092417 6 C 0.092417 9 C -0.184835 11 C 0.092417 14 C 0.092417 Electronic spatial extent (au): = 569.9475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9175 YY= -44.3375 ZZ= -35.6387 XY= -2.0901 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0471 YY= -5.3729 ZZ= 3.3259 XY= -2.0901 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.5908 YYYY= -404.3045 ZZZZ= -308.1393 XXXY= -3.8175 XXXZ= 0.0000 YYYX= -14.8466 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6705 XXZZ= -68.8989 YYZZ= -111.4438 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3904 N-N= 2.317536134834D+02 E-N=-1.001847649493D+03 KE= 2.312269505078D+02 Symmetry AG KE= 7.470604558378D+01 Symmetry BG KE= 3.950867622569D+01 Symmetry AU KE= 4.131957971840D+01 Symmetry BU KE= 7.569264897992D+01 Exact polarizability: 49.653 -5.682 64.285 0.000 0.000 70.937 Approx polarizability: 45.737 -7.244 64.030 0.000 0.000 69.184 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.6730 -8.3518 -0.0025 -0.0015 -0.0005 2.2388 Low frequencies --- 4.3795 209.2624 395.8308 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4509575 8.0461364 2.5510094 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0000005 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 AU AU AG Frequencies -- -817.6730 209.2624 395.8308 Red. masses -- 9.8809 2.2187 6.7625 Frc consts -- 3.8923 0.0572 0.6243 IR Inten -- 5.8723 1.5658 0.0000 Raman Activ -- 0.0000 0.0000 16.8166 Depolar (P) -- 0.0000 0.0000 0.3839 Depolar (U) -- 0.0000 0.0000 0.5548 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.13 0.00 0.00 0.06 0.01 0.20 0.00 2 1 0.00 0.00 0.05 0.00 0.00 0.21 0.04 0.26 0.00 3 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 0.05 0.33 0.00 4 1 -0.04 0.00 0.02 0.33 -0.02 0.05 0.02 0.24 0.01 5 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 0.01 0.16 -0.02 6 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 0.05 0.33 0.00 7 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 0.01 0.16 0.02 8 1 0.04 0.00 0.02 -0.33 0.02 0.05 0.02 0.24 -0.01 9 6 0.00 0.00 0.13 0.00 0.00 0.06 -0.01 -0.20 0.00 10 1 0.00 0.00 0.05 0.00 0.00 0.21 -0.04 -0.26 0.00 11 6 0.06 0.43 -0.07 0.15 -0.04 -0.03 -0.05 -0.33 0.00 12 1 -0.04 0.00 0.02 0.33 -0.02 0.05 -0.02 -0.24 -0.01 13 1 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 -0.01 -0.16 0.02 14 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 -0.05 -0.33 0.00 15 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 -0.01 -0.16 -0.02 16 1 0.04 0.00 0.02 -0.33 0.02 0.05 -0.02 -0.24 0.01 4 5 6 BG BU AG Frequencies -- 419.1960 421.9152 496.9776 Red. masses -- 4.3743 1.9987 1.8037 Frc consts -- 0.4529 0.2096 0.2625 IR Inten -- 0.0000 6.3542 0.0000 Raman Activ -- 17.2096 0.0000 3.8841 Depolar (P) -- 0.7500 0.7500 0.5419 Depolar (U) -- 0.8571 0.8571 0.7029 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.14 0.09 0.00 -0.11 0.00 0.00 2 1 0.00 0.00 0.11 0.25 0.37 0.00 -0.15 -0.10 0.00 3 6 0.04 0.20 0.17 -0.06 -0.05 0.05 0.06 0.00 -0.09 4 1 -0.05 0.16 0.14 -0.16 0.02 -0.02 0.28 -0.06 0.04 5 1 0.05 0.26 0.23 -0.09 -0.18 0.24 0.08 -0.02 -0.36 6 6 -0.04 -0.20 0.17 -0.06 -0.05 -0.05 0.06 0.00 0.09 7 1 -0.05 -0.26 0.23 -0.09 -0.18 -0.24 0.08 -0.02 0.36 8 1 0.05 -0.16 0.14 -0.16 0.02 0.02 0.28 -0.06 -0.04 9 6 0.00 0.00 -0.12 0.14 0.09 0.00 0.11 0.00 0.00 10 1 0.00 0.00 -0.11 0.25 0.37 0.00 0.15 0.10 0.00 11 6 -0.04 -0.20 -0.17 -0.06 -0.05 0.05 -0.06 0.00 0.09 12 1 0.05 -0.16 -0.14 -0.16 0.02 -0.02 -0.28 0.06 -0.04 13 1 -0.05 -0.26 -0.23 -0.09 -0.18 0.24 -0.08 0.02 0.36 14 6 0.04 0.20 -0.17 -0.06 -0.05 -0.05 -0.06 0.00 -0.09 15 1 0.05 0.26 -0.23 -0.09 -0.18 -0.24 -0.08 0.02 -0.36 16 1 -0.05 0.16 -0.14 -0.16 0.02 0.02 -0.28 0.06 0.04 7 8 9 BU AG BU Frequencies -- 527.9387 574.4803 876.3300 Red. masses -- 1.5776 2.6395 1.6032 Frc consts -- 0.2591 0.5132 0.7254 IR Inten -- 1.2906 0.0000 171.7150 Raman Activ -- 0.0000 36.2686 0.0000 Depolar (P) -- 0.0000 0.7495 0.0000 Depolar (U) -- 0.0000 0.8568 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.10 0.00 -0.01 0.22 0.00 0.02 0.15 0.00 2 1 0.06 0.36 0.00 0.13 0.58 0.00 -0.18 -0.33 0.00 3 6 0.00 -0.05 -0.07 -0.09 -0.06 -0.05 0.01 -0.04 -0.02 4 1 0.24 0.00 0.03 0.02 -0.06 0.01 -0.12 -0.36 0.03 5 1 -0.01 -0.19 -0.27 -0.09 -0.11 -0.11 0.03 0.14 0.03 6 6 0.00 -0.05 0.07 -0.09 -0.06 0.05 0.01 -0.04 0.02 7 1 -0.01 -0.19 0.27 -0.09 -0.11 0.11 0.03 0.14 -0.03 8 1 0.24 0.00 -0.03 0.02 -0.06 -0.01 -0.12 -0.36 -0.03 9 6 -0.05 0.10 0.00 0.01 -0.22 0.00 0.02 0.15 0.00 10 1 0.06 0.36 0.00 -0.13 -0.58 0.00 -0.18 -0.33 0.00 11 6 0.00 -0.05 -0.07 0.09 0.06 0.05 0.01 -0.04 -0.02 12 1 0.24 0.00 0.03 -0.02 0.06 -0.01 -0.12 -0.36 0.03 13 1 -0.01 -0.19 -0.27 0.09 0.11 0.11 0.03 0.14 0.03 14 6 0.00 -0.05 0.07 0.09 0.06 -0.05 0.01 -0.04 0.02 15 1 -0.01 -0.19 0.27 0.09 0.11 -0.11 0.03 0.14 -0.03 16 1 0.24 0.00 -0.03 -0.02 0.06 0.01 -0.12 -0.36 -0.03 10 11 12 AG AU BG Frequencies -- 876.8274 905.5344 909.5334 Red. masses -- 1.3910 1.1817 1.1450 Frc consts -- 0.6301 0.5709 0.5581 IR Inten -- 0.0000 30.1186 0.0000 Raman Activ -- 9.7704 0.0000 0.7397 Depolar (P) -- 0.7215 0.7390 0.7500 Depolar (U) -- 0.8382 0.8499 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.11 0.00 0.00 0.00 0.06 0.00 0.00 -0.02 2 1 0.16 0.41 0.00 0.00 0.00 0.11 0.00 0.00 0.06 3 6 -0.02 0.01 0.04 -0.01 -0.02 -0.04 0.04 -0.02 -0.03 4 1 0.16 0.31 0.02 -0.17 -0.42 0.02 -0.26 -0.20 -0.11 5 1 -0.04 -0.14 -0.06 -0.05 -0.18 0.03 0.08 0.29 0.20 6 6 -0.02 0.01 -0.04 0.01 0.02 -0.04 -0.04 0.02 -0.03 7 1 -0.04 -0.14 0.06 0.05 0.18 0.03 -0.08 -0.29 0.20 8 1 0.16 0.31 -0.02 0.17 0.42 0.02 0.26 0.20 -0.11 9 6 0.05 0.11 0.00 0.00 0.00 0.06 0.00 0.00 0.02 10 1 -0.16 -0.41 0.00 0.00 0.00 0.11 0.00 0.00 -0.06 11 6 0.02 -0.01 -0.04 -0.01 -0.02 -0.04 -0.04 0.02 0.03 12 1 -0.16 -0.31 -0.02 -0.17 -0.42 0.02 0.26 0.20 0.11 13 1 0.04 0.14 0.06 -0.05 -0.18 0.03 -0.08 -0.29 -0.20 14 6 0.02 -0.01 0.04 0.01 0.02 -0.04 0.04 -0.02 0.03 15 1 0.04 0.14 -0.06 0.05 0.18 0.03 0.08 0.29 -0.20 16 1 -0.16 -0.31 0.02 0.17 0.42 0.02 -0.26 -0.20 0.11 13 14 15 AU AG BU Frequencies -- 1018.9831 1087.3091 1097.1889 Red. masses -- 1.2974 1.9469 1.2737 Frc consts -- 0.7937 1.3561 0.9034 IR Inten -- 3.4900 0.0000 38.5070 Raman Activ -- 0.0000 36.4543 0.0000 Depolar (P) -- 0.0000 0.1278 0.7500 Depolar (U) -- 0.0000 0.2266 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 0.00 -0.10 0.00 -0.03 -0.04 0.00 2 1 0.00 0.00 0.20 0.19 0.33 0.00 0.16 0.42 0.00 3 6 0.08 0.00 -0.01 0.02 0.03 -0.12 0.02 -0.01 -0.06 4 1 -0.23 -0.01 -0.15 -0.28 -0.14 -0.22 -0.20 -0.11 -0.14 5 1 0.10 0.24 0.29 -0.01 -0.02 0.09 0.05 0.24 0.08 6 6 -0.08 0.00 -0.01 0.02 0.03 0.12 0.02 -0.01 0.06 7 1 -0.10 -0.24 0.29 -0.01 -0.02 -0.09 0.05 0.24 -0.08 8 1 0.23 0.01 -0.15 -0.28 -0.14 0.22 -0.20 -0.11 0.14 9 6 0.00 0.00 -0.02 0.00 0.10 0.00 -0.03 -0.04 0.00 10 1 0.00 0.00 0.20 -0.19 -0.33 0.00 0.16 0.42 0.00 11 6 0.08 0.00 -0.01 -0.02 -0.03 0.12 0.02 -0.01 -0.06 12 1 -0.23 -0.01 -0.15 0.28 0.14 0.22 -0.20 -0.11 -0.14 13 1 0.10 0.24 0.29 0.01 0.02 -0.09 0.05 0.24 0.08 14 6 -0.08 0.00 -0.01 -0.02 -0.03 -0.12 0.02 -0.01 0.06 15 1 -0.10 -0.24 0.29 0.01 0.02 0.09 0.05 0.24 -0.08 16 1 0.23 0.01 -0.15 0.28 0.14 -0.22 -0.20 -0.11 0.14 16 17 18 BG BU AU Frequencies -- 1107.5456 1135.4246 1137.4427 Red. masses -- 1.0523 1.7012 1.0262 Frc consts -- 0.7605 1.2922 0.7822 IR Inten -- 0.0000 4.2952 2.7664 Raman Activ -- 3.5716 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 -0.26 0.06 0.32 0.00 0.00 0.00 0.16 3 6 -0.03 0.01 0.01 0.02 0.02 0.11 -0.01 -0.01 -0.01 4 1 0.10 -0.26 0.16 0.09 -0.31 0.26 -0.05 0.24 -0.12 5 1 0.03 0.23 -0.25 0.04 0.04 -0.02 -0.08 -0.35 0.18 6 6 0.03 -0.01 0.01 0.02 0.02 -0.11 0.01 0.01 -0.01 7 1 -0.03 -0.23 -0.25 0.04 0.04 0.02 0.08 0.35 0.18 8 1 -0.10 0.26 0.16 0.09 -0.31 -0.26 0.05 -0.24 -0.12 9 6 0.00 0.00 0.00 -0.07 -0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.26 0.06 0.32 0.00 0.00 0.00 0.16 11 6 0.03 -0.01 -0.01 0.02 0.02 0.11 -0.01 -0.01 -0.01 12 1 -0.10 0.26 -0.16 0.09 -0.31 0.26 -0.05 0.24 -0.12 13 1 -0.03 -0.23 0.25 0.04 0.04 -0.02 -0.08 -0.35 0.18 14 6 -0.03 0.01 -0.01 0.02 0.02 -0.11 0.01 0.01 -0.01 15 1 0.03 0.23 0.25 0.04 0.04 0.02 0.08 0.35 0.18 16 1 0.10 -0.26 -0.16 0.09 -0.31 -0.26 0.05 -0.24 -0.12 19 20 21 AG AG BG Frequencies -- 1165.1305 1222.0393 1247.6141 Red. masses -- 1.2567 1.1711 1.2330 Frc consts -- 1.0051 1.0304 1.1308 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9520 12.6962 7.7138 Depolar (P) -- 0.6662 0.0866 0.7500 Depolar (U) -- 0.7997 0.1593 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.00 0.04 0.00 0.00 0.00 0.00 0.02 2 1 0.05 0.20 0.00 -0.08 -0.28 0.00 0.00 0.00 -0.01 3 6 0.02 0.03 0.06 -0.04 0.03 -0.03 -0.02 -0.07 0.01 4 1 0.00 -0.40 0.20 -0.01 0.04 -0.02 0.09 0.34 -0.06 5 1 -0.01 -0.16 0.01 -0.12 -0.43 -0.03 0.05 0.33 -0.05 6 6 0.02 0.03 -0.06 -0.04 0.03 0.03 0.02 0.07 0.01 7 1 -0.01 -0.16 -0.01 -0.12 -0.43 0.03 -0.05 -0.33 -0.05 8 1 0.00 -0.40 -0.20 -0.01 0.04 0.02 -0.09 -0.34 -0.06 9 6 0.04 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 10 1 -0.05 -0.20 0.00 0.08 0.28 0.00 0.00 0.00 0.01 11 6 -0.02 -0.03 -0.06 0.04 -0.03 0.03 0.02 0.07 -0.01 12 1 0.00 0.40 -0.20 0.01 -0.04 0.02 -0.09 -0.34 0.06 13 1 0.01 0.16 -0.01 0.12 0.43 0.03 -0.05 -0.33 0.05 14 6 -0.02 -0.03 0.06 0.04 -0.03 -0.03 -0.02 -0.07 -0.01 15 1 0.01 0.16 0.01 0.12 0.43 -0.03 0.05 0.33 0.05 16 1 0.00 0.40 0.20 0.01 -0.04 -0.02 0.09 0.34 0.06 22 23 24 BU AU AG Frequencies -- 1267.4074 1368.0246 1391.7786 Red. masses -- 1.3420 1.4590 1.8721 Frc consts -- 1.2701 1.6088 2.1366 IR Inten -- 6.1961 2.9248 0.0000 Raman Activ -- 0.0000 0.0000 23.9073 Depolar (P) -- 0.0000 0.2108 0.2114 Depolar (U) -- 0.0000 0.3482 0.3490 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.03 0.00 0.00 0.00 0.10 -0.14 0.07 0.00 2 1 0.00 0.02 0.00 0.00 0.00 0.52 -0.17 0.02 0.00 3 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 0.08 -0.03 0.01 4 1 0.14 0.23 0.03 -0.02 0.14 -0.09 -0.06 0.12 -0.10 5 1 0.07 0.40 -0.08 -0.02 0.20 -0.19 0.03 -0.19 0.39 6 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 0.08 -0.03 -0.01 7 1 0.07 0.40 0.08 0.02 -0.20 -0.19 0.03 -0.19 -0.39 8 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 -0.06 0.12 0.10 9 6 0.01 0.03 0.00 0.00 0.00 0.10 0.14 -0.07 0.00 10 1 0.00 0.02 0.00 0.00 0.00 0.52 0.17 -0.02 0.00 11 6 -0.02 -0.07 0.04 -0.06 -0.01 -0.05 -0.08 0.03 -0.01 12 1 0.14 0.23 0.03 -0.02 0.14 -0.09 0.06 -0.12 0.10 13 1 0.07 0.40 -0.08 -0.02 0.20 -0.19 -0.03 0.19 -0.39 14 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 -0.08 0.03 0.01 15 1 0.07 0.40 0.08 0.02 -0.20 -0.19 -0.03 0.19 0.39 16 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 0.06 -0.12 -0.10 25 26 27 BG BU AU Frequencies -- 1412.0418 1414.6544 1575.2852 Red. masses -- 1.3652 1.9625 1.4007 Frc consts -- 1.6038 2.3140 2.0479 IR Inten -- 0.0000 1.1680 4.9108 Raman Activ -- 26.0720 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.0000 Depolar (U) -- 0.8571 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.07 0.15 -0.07 0.00 0.00 0.00 0.12 2 1 0.00 0.00 -0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 3 6 0.05 -0.03 0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 4 1 0.06 0.04 0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 5 1 0.04 -0.07 0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 6 6 -0.05 0.03 0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 7 1 -0.04 0.07 0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 8 1 -0.06 -0.04 0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 9 6 0.00 0.00 0.07 0.15 -0.07 0.00 0.00 0.00 0.12 10 1 0.00 0.00 0.62 0.17 -0.03 0.00 0.00 0.00 -0.50 11 6 -0.05 0.03 -0.05 -0.08 0.05 -0.03 0.02 -0.02 -0.01 12 1 -0.06 -0.04 -0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 13 1 -0.04 0.07 -0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 14 6 0.05 -0.03 -0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 15 1 0.04 -0.07 -0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 16 1 0.06 0.04 -0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 28 29 30 BG AU BU Frequencies -- 1606.0480 1677.9305 1679.6693 Red. masses -- 1.2444 1.4323 1.2232 Frc consts -- 1.8911 2.3760 2.0333 IR Inten -- 0.0000 0.1980 11.5449 Raman Activ -- 18.3131 0.0000 0.0000 Depolar (P) -- 0.7500 0.7450 0.0000 Depolar (U) -- 0.8571 0.8539 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.09 -0.02 0.02 0.00 2 1 0.00 0.00 0.30 0.00 0.00 -0.21 -0.03 0.01 0.00 3 6 -0.02 0.00 0.00 -0.03 -0.01 -0.07 0.03 -0.01 0.06 4 1 0.29 -0.07 0.19 0.29 0.01 0.08 -0.32 0.07 -0.15 5 1 -0.01 0.08 0.26 -0.03 0.11 0.34 0.04 -0.07 -0.33 6 6 0.02 0.00 0.00 0.03 0.01 -0.07 0.03 -0.01 -0.06 7 1 0.01 -0.08 0.26 0.03 -0.11 0.34 0.04 -0.07 0.33 8 1 -0.29 0.07 0.19 -0.29 -0.01 0.08 -0.32 0.07 0.15 9 6 0.00 0.00 0.10 0.00 0.00 0.09 -0.02 0.02 0.00 10 1 0.00 0.00 -0.30 0.00 0.00 -0.21 -0.03 0.01 0.00 11 6 0.02 0.00 0.00 -0.03 -0.01 -0.07 0.03 -0.01 0.06 12 1 -0.29 0.07 -0.19 0.29 0.01 0.08 -0.32 0.07 -0.15 13 1 0.01 -0.08 -0.26 -0.03 0.11 0.34 0.04 -0.07 -0.33 14 6 -0.02 0.00 0.00 0.03 0.01 -0.07 0.03 -0.01 -0.06 15 1 -0.01 0.08 -0.26 0.03 -0.11 0.34 0.04 -0.07 0.33 16 1 0.29 -0.07 -0.19 -0.29 -0.01 0.08 -0.32 0.07 0.15 31 32 33 AG BG BU Frequencies -- 1680.8811 1732.2475 3299.1017 Red. masses -- 1.2186 2.5165 1.0604 Frc consts -- 2.0285 4.4490 6.8002 IR Inten -- 0.0000 0.0000 19.1171 Raman Activ -- 18.7600 3.3283 0.0000 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 0.00 -0.20 -0.02 0.01 0.00 2 1 0.03 -0.02 0.00 0.00 0.00 0.34 0.26 -0.11 0.00 3 6 -0.03 0.01 -0.06 0.03 -0.02 0.11 -0.01 0.00 -0.03 4 1 0.33 -0.06 0.15 -0.22 0.03 -0.02 -0.16 0.11 0.32 5 1 -0.05 0.07 0.32 0.06 -0.04 -0.32 0.26 -0.05 0.01 6 6 -0.03 0.01 0.06 -0.03 0.02 0.11 -0.01 0.00 0.03 7 1 -0.05 0.07 -0.32 -0.06 0.04 -0.32 0.26 -0.05 -0.01 8 1 0.33 -0.06 -0.15 0.22 -0.03 -0.02 -0.16 0.11 -0.32 9 6 -0.02 0.02 0.00 0.00 0.00 0.20 -0.02 0.01 0.00 10 1 -0.03 0.02 0.00 0.00 0.00 -0.34 0.26 -0.11 0.00 11 6 0.03 -0.01 0.06 -0.03 0.02 -0.11 -0.01 0.00 -0.03 12 1 -0.33 0.06 -0.15 0.22 -0.03 0.02 -0.16 0.11 0.32 13 1 0.05 -0.07 -0.32 -0.06 0.04 0.32 0.26 -0.05 0.01 14 6 0.03 -0.01 -0.06 0.03 -0.02 -0.11 -0.01 0.00 0.03 15 1 0.05 -0.07 0.32 0.06 -0.04 0.32 0.26 -0.05 -0.01 16 1 -0.33 0.06 0.15 -0.22 0.03 0.02 -0.16 0.11 -0.32 34 35 36 BG AG AU Frequencies -- 3299.5537 3303.9087 3305.9099 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7921 6.8390 6.8069 IR Inten -- 0.0000 0.0000 42.1132 Raman Activ -- 48.4640 149.2322 0.0000 Depolar (P) -- 0.7500 0.2684 0.1566 Depolar (U) -- 0.8571 0.4232 0.2709 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.36 0.15 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 -0.03 0.01 0.00 0.03 0.02 0.00 0.03 4 1 -0.17 0.11 0.32 0.15 -0.10 -0.29 0.16 -0.11 -0.31 5 1 0.32 -0.06 0.01 -0.23 0.04 -0.01 -0.33 0.06 -0.02 6 6 0.01 0.00 -0.03 0.01 0.00 -0.03 -0.02 0.00 0.03 7 1 -0.32 0.06 0.01 -0.23 0.04 0.01 0.33 -0.06 -0.02 8 1 0.17 -0.11 0.32 0.15 -0.10 0.29 -0.16 0.11 -0.31 9 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.36 -0.15 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 0.03 12 1 0.17 -0.11 -0.32 -0.15 0.10 0.29 0.16 -0.11 -0.31 13 1 -0.32 0.06 -0.01 0.23 -0.04 0.01 -0.33 0.06 -0.02 14 6 -0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 15 1 0.32 -0.06 -0.01 0.23 -0.04 -0.01 0.33 -0.06 -0.02 16 1 -0.17 0.11 -0.32 -0.15 0.10 -0.29 -0.16 0.11 -0.31 37 38 39 BU AG AU Frequencies -- 3316.7293 3319.2954 3372.1521 Red. masses -- 1.0878 1.0836 1.1146 Frc consts -- 7.0502 7.0344 7.4676 IR Inten -- 26.5824 0.0000 6.3448 Raman Activ -- 0.0000 319.9559 0.0000 Depolar (P) -- 0.7500 0.1419 0.7475 Depolar (U) -- 0.8571 0.2485 0.8555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 2 1 0.58 -0.24 0.00 -0.52 0.21 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 -0.02 0.00 -0.01 -0.04 0.01 0.02 4 1 0.04 -0.02 -0.07 -0.06 0.04 0.12 0.14 -0.10 -0.29 5 1 -0.21 0.04 -0.01 0.26 -0.05 0.02 0.36 -0.06 0.03 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 -0.01 0.02 7 1 -0.21 0.04 0.01 0.26 -0.05 -0.02 -0.36 0.06 0.03 8 1 0.04 -0.02 0.07 -0.06 0.04 -0.12 -0.14 0.10 -0.29 9 6 -0.05 0.02 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 10 1 0.58 -0.24 0.00 0.52 -0.21 0.00 0.00 0.00 0.00 11 6 0.02 0.00 0.01 0.02 0.00 0.01 -0.04 0.01 0.02 12 1 0.04 -0.02 -0.07 0.06 -0.04 -0.12 0.14 -0.10 -0.29 13 1 -0.21 0.04 -0.01 -0.26 0.05 -0.02 0.36 -0.06 0.03 14 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 -0.01 0.02 15 1 -0.21 0.04 0.01 -0.26 0.05 0.02 -0.36 0.06 0.03 16 1 0.04 -0.02 0.07 0.06 -0.04 0.12 -0.14 0.10 -0.29 40 41 42 AG BG BU Frequencies -- 3377.8071 3378.1287 3382.6702 Red. masses -- 1.1145 1.1136 1.1122 Frc consts -- 7.4924 7.4872 7.4980 IR Inten -- 0.0000 0.0000 43.4191 Raman Activ -- 125.2331 93.3243 0.0000 Depolar (P) -- 0.6411 0.7500 0.7500 Depolar (U) -- 0.7813 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 2 1 0.16 -0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 3 6 -0.04 0.01 0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 4 1 0.14 -0.10 -0.28 -0.13 0.10 0.28 -0.13 0.09 0.27 5 1 0.35 -0.06 0.03 -0.37 0.06 -0.03 -0.36 0.06 -0.03 6 6 -0.04 0.01 -0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 7 1 0.35 -0.06 -0.03 0.37 -0.06 -0.03 -0.36 0.06 0.03 8 1 0.14 -0.10 0.28 0.13 -0.10 0.28 -0.13 0.09 -0.27 9 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 10 1 -0.16 0.06 0.00 0.00 0.00 0.00 -0.16 0.07 0.00 11 6 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 -0.02 12 1 -0.14 0.10 0.28 0.13 -0.10 -0.28 -0.13 0.09 0.27 13 1 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 0.06 -0.03 14 6 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 15 1 -0.35 0.06 0.03 -0.37 0.06 0.03 -0.36 0.06 0.03 16 1 -0.14 0.10 -0.28 -0.13 0.10 -0.28 -0.13 0.09 -0.27 ------------------- - 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 -- 393.04440 447.57042 730.33070 X 0.02248 0.00000 0.99975 Y 0.99975 0.00000 -0.02248 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22037 0.19352 0.11860 Rotational constants (GHZ): 4.59170 4.03231 2.47113 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.5 (Joules/Mol) 95.77234 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.08 569.51 603.13 607.04 715.04 (Kelvin) 759.59 826.55 1260.84 1261.56 1302.86 1308.61 1466.09 1564.39 1578.61 1593.51 1633.62 1636.52 1676.36 1758.24 1795.04 1823.51 1968.28 2002.46 2031.61 2035.37 2266.48 2310.74 2414.16 2416.67 2418.41 2492.31 4746.67 4747.32 4753.58 4756.46 4772.03 4775.72 4851.77 4859.91 4860.37 4866.90 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157983 Thermal correction to Enthalpy= 0.158927 Thermal correction to Gibbs Free Energy= 0.124770 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461339 Sum of electronic and thermal Enthalpies= -231.460394 Sum of electronic and thermal Free Energies= -231.494551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.136 20.849 71.890 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.358 14.887 7.783 Vibration 1 0.642 1.827 2.050 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.423 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.496 Q Log10(Q) Ln(Q) Total Bot 0.407183D-57 -57.390210 -132.145842 Total V=0 0.647622D+13 12.811322 29.499158 Vib (Bot) 0.217153D-69 -69.663235 -160.405526 Vib (Bot) 1 0.949406D+00 -0.022548 -0.051919 Vib (Bot) 2 0.451654D+00 -0.345194 -0.794839 Vib (Bot) 3 0.419129D+00 -0.377652 -0.869576 Vib (Bot) 4 0.415562D+00 -0.381364 -0.878123 Vib (Bot) 5 0.331591D+00 -0.479397 -1.103852 Vib (Bot) 6 0.303512D+00 -0.517824 -1.192333 Vib (Bot) 7 0.266717D+00 -0.573949 -1.321567 Vib (V=0) 0.345380D+01 0.538297 1.239474 Vib (V=0) 1 0.157302D+01 0.196734 0.452997 Vib (V=0) 2 0.117379D+01 0.069590 0.160237 Vib (V=0) 3 0.115243D+01 0.061616 0.141876 Vib (V=0) 4 0.115015D+01 0.060754 0.139890 Vib (V=0) 5 0.109996D+01 0.041377 0.095274 Vib (V=0) 6 0.108491D+01 0.035394 0.081497 Vib (V=0) 7 0.106669D+01 0.028038 0.064561 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641546D+05 4.807228 11.069051 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000244646 0.000149986 0.000000000 2 1 -0.000009366 0.000008684 0.000000000 3 6 0.000220861 0.000012747 -0.000111764 4 1 -0.000045633 -0.000039868 0.000045206 5 1 -0.000009433 0.000036789 -0.000001802 6 6 0.000220861 0.000012747 0.000111764 7 1 -0.000009433 0.000036789 0.000001802 8 1 -0.000045633 -0.000039868 -0.000045206 9 6 0.000244646 -0.000149986 0.000000000 10 1 0.000009366 -0.000008684 0.000000000 11 6 -0.000220861 -0.000012747 0.000111764 12 1 0.000045633 0.000039868 -0.000045206 13 1 0.000009433 -0.000036789 0.000001802 14 6 -0.000220861 -0.000012747 -0.000111764 15 1 0.000009433 -0.000036789 -0.000001802 16 1 0.000045633 0.000039868 0.000045206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000244646 RMS 0.000095677 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000087308 RMS 0.000035532 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 --- -0.07437 0.00545 0.01087 0.01454 0.01664 Eigenvalues --- 0.02075 0.02899 0.03076 0.04505 0.04658 Eigenvalues --- 0.04988 0.05233 0.06166 0.06297 0.06411 Eigenvalues --- 0.06671 0.06719 0.06842 0.07147 0.08327 Eigenvalues --- 0.08365 0.08707 0.10411 0.12711 0.13930 Eigenvalues --- 0.16256 0.17256 0.18086 0.36668 0.38831 Eigenvalues --- 0.38926 0.39053 0.39128 0.39251 0.39257 Eigenvalues --- 0.39633 0.39710 0.39817 0.39819 0.47180 Eigenvalues --- 0.51495 0.54424 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 R3 1 0.55163 -0.55163 0.14740 0.14740 -0.14740 R11 D11 D35 D42 D4 1 -0.14740 -0.11263 -0.11263 -0.11263 -0.11263 Angle between quadratic step and forces= 37.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047032 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.44D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03308 0.00001 0.00000 -0.00002 -0.00002 2.03306 R2 2.62521 0.00009 0.00000 0.00013 0.00013 2.62534 R3 2.62521 0.00009 0.00000 0.00013 0.00013 2.62534 R4 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R5 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R6 3.81805 -0.00008 0.00000 0.00001 0.00001 3.81806 R7 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R8 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R9 3.81805 -0.00008 0.00000 0.00001 0.00001 3.81806 R10 2.03308 0.00001 0.00000 -0.00002 -0.00002 2.03306 R11 2.62521 0.00009 0.00000 0.00013 0.00013 2.62534 R12 2.62521 0.00009 0.00000 0.00013 0.00013 2.62534 R13 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R14 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R15 2.03009 -0.00001 0.00000 -0.00007 -0.00007 2.03002 R16 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 A1 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A2 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A3 2.10297 0.00000 0.00000 0.00017 0.00017 2.10314 A4 2.07771 -0.00003 0.00000 -0.00063 -0.00063 2.07708 A5 2.07435 0.00002 0.00000 0.00039 0.00039 2.07474 A6 1.77829 -0.00003 0.00000 -0.00067 -0.00067 1.77762 A7 1.98606 0.00002 0.00000 0.00045 0.00045 1.98651 A8 1.75501 0.00002 0.00000 0.00027 0.00027 1.75528 A9 1.68306 0.00001 0.00000 0.00010 0.00010 1.68316 A10 2.07435 0.00002 0.00000 0.00039 0.00039 2.07474 A11 2.07771 -0.00003 0.00000 -0.00063 -0.00063 2.07708 A12 1.77829 -0.00003 0.00000 -0.00067 -0.00067 1.77762 A13 1.98606 0.00002 0.00000 0.00045 0.00045 1.98651 A14 1.68306 0.00001 0.00000 0.00010 0.00010 1.68316 A15 1.75501 0.00002 0.00000 0.00027 0.00027 1.75528 A16 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A17 2.06277 0.00001 0.00000 0.00006 0.00006 2.06283 A18 2.10297 0.00000 0.00000 0.00017 0.00017 2.10314 A19 1.77829 -0.00003 0.00000 -0.00067 -0.00067 1.77762 A20 1.75501 0.00002 0.00000 0.00027 0.00027 1.75528 A21 1.68306 0.00001 0.00000 0.00010 0.00010 1.68316 A22 2.07771 -0.00003 0.00000 -0.00063 -0.00063 2.07708 A23 2.07435 0.00002 0.00000 0.00039 0.00039 2.07474 A24 1.98606 0.00002 0.00000 0.00045 0.00045 1.98651 A25 1.77829 -0.00003 0.00000 -0.00067 -0.00067 1.77762 A26 1.68306 0.00001 0.00000 0.00010 0.00010 1.68316 A27 1.75501 0.00002 0.00000 0.00027 0.00027 1.75528 A28 2.07435 0.00002 0.00000 0.00039 0.00039 2.07474 A29 2.07771 -0.00003 0.00000 -0.00063 -0.00063 2.07708 A30 1.98606 0.00002 0.00000 0.00045 0.00045 1.98651 D1 -0.31559 0.00001 0.00000 0.00003 0.00003 -0.31557 D2 -2.87053 -0.00001 0.00000 -0.00051 -0.00051 -2.87103 D3 1.59259 -0.00001 0.00000 -0.00035 -0.00035 1.59224 D4 -3.10182 -0.00005 0.00000 -0.00086 -0.00086 -3.10268 D5 0.62643 -0.00006 0.00000 -0.00140 -0.00140 0.62503 D6 -1.19364 -0.00006 0.00000 -0.00124 -0.00124 -1.19487 D7 2.87053 0.00001 0.00000 0.00051 0.00051 2.87103 D8 0.31559 -0.00001 0.00000 -0.00003 -0.00003 0.31557 D9 -1.59259 0.00001 0.00000 0.00035 0.00035 -1.59224 D10 -0.62643 0.00006 0.00000 0.00140 0.00140 -0.62503 D11 3.10182 0.00005 0.00000 0.00086 0.00086 3.10268 D12 1.19364 0.00006 0.00000 0.00124 0.00124 1.19487 D13 0.95915 0.00002 0.00000 0.00035 0.00035 0.95950 D14 -1.15848 0.00001 0.00000 0.00009 0.00009 -1.15839 D15 3.10500 -0.00002 0.00000 -0.00047 -0.00047 3.10454 D16 3.10500 -0.00002 0.00000 -0.00047 -0.00047 3.10454 D17 0.98738 -0.00003 0.00000 -0.00074 -0.00074 0.98664 D18 -1.03232 -0.00006 0.00000 -0.00129 -0.00129 -1.03361 D19 -1.15848 0.00001 0.00000 0.00009 0.00009 -1.15839 D20 3.00708 -0.00001 0.00000 -0.00018 -0.00018 3.00690 D21 0.98738 -0.00003 0.00000 -0.00074 -0.00074 0.98664 D22 -0.95915 -0.00002 0.00000 -0.00035 -0.00035 -0.95950 D23 -3.10500 0.00002 0.00000 0.00047 0.00047 -3.10454 D24 1.15848 -0.00001 0.00000 -0.00009 -0.00009 1.15839 D25 1.15848 -0.00001 0.00000 -0.00009 -0.00009 1.15839 D26 -0.98738 0.00003 0.00000 0.00074 0.00074 -0.98664 D27 -3.00708 0.00001 0.00000 0.00018 0.00018 -3.00690 D28 -3.10500 0.00002 0.00000 0.00047 0.00047 -3.10454 D29 1.03232 0.00006 0.00000 0.00129 0.00129 1.03361 D30 -0.98738 0.00003 0.00000 0.00074 0.00074 -0.98664 D31 -1.59259 0.00001 0.00000 0.00035 0.00035 -1.59224 D32 0.31559 -0.00001 0.00000 -0.00003 -0.00003 0.31557 D33 2.87053 0.00001 0.00000 0.00051 0.00051 2.87103 D34 1.19364 0.00006 0.00000 0.00124 0.00124 1.19487 D35 3.10182 0.00005 0.00000 0.00086 0.00086 3.10268 D36 -0.62643 0.00006 0.00000 0.00140 0.00140 -0.62503 D37 1.59259 -0.00001 0.00000 -0.00035 -0.00035 1.59224 D38 -2.87053 -0.00001 0.00000 -0.00051 -0.00051 -2.87103 D39 -0.31559 0.00001 0.00000 0.00003 0.00003 -0.31557 D40 -1.19364 -0.00006 0.00000 -0.00124 -0.00124 -1.19487 D41 0.62643 -0.00006 0.00000 -0.00140 -0.00140 0.62503 D42 -3.10182 -0.00005 0.00000 -0.00086 -0.00086 -3.10268 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001853 0.001800 NO RMS Displacement 0.000470 0.001200 YES Predicted change in Energy=-7.263383D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-289|Freq|RHF|3-21G|C6H10|AM2912|20-Jan-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch air_ts_(a)||0,1|C,-2.0910553167,0.8388712609,0.|H,-3.1139694842,0.5055 277715,0.|C,-1.5326414334,1.2432145313,-1.2060493586|H,-2.0055458139,0 .9469639375,-2.1260327358|H,-0.4647358219,1.3354261912,-1.2777915472|C ,-1.5326414334,1.2432145313,1.2060493586|H,-0.4647358219,1.3354261912, 1.2777915472|H,-2.0055458139,0.9469639375,2.1260327358|C,-1.3729587633 ,3.6282492991,0.|H,-0.3500445958,3.9615927885,0.|C,-1.9313726466,3.223 9060287,1.2060493586|H,-1.4584682661,3.5201566225,2.1260327358|H,-2.99 92782581,3.1316943688,1.2777915472|C,-1.9313726466,3.2239060287,-1.206 0493586|H,-2.9992782581,3.1316943688,-1.2777915472|H,-1.4584682661,3.5 201566225,-2.1260327358||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6 193218|RMSD=1.004e-009|RMSF=9.568e-005|ZeroPoint=0.1526229|Thermal=0.1 579832|Dipole=0.,0.,0.|DipoleDeriv=0.0445431,0.3050896,0.,-0.0566093,- 0.7054909,0.0000001,0.,-0.0000002,0.0240533,-0.1053061,-0.1377481,0.,- 0.0203144,0.1561845,0.,0.,0.,0.0315116,0.0943706,-0.0902649,-0.0956572 ,0.0579303,0.1449093,0.1292626,0.0944134,0.1106298,0.0133765,0.0292803 ,-0.0243337,-0.03984,0.0024648,0.0902449,-0.1233712,-0.0347582,-0.0634 802,-0.065627,-0.0932695,0.0309279,0.0373017,-0.021933,0.0394988,-0.01 05511,-0.0215867,-0.0249025,0.024468,0.0943706,-0.0902649,0.0956572,0. 0579303,0.1449093,-0.1292626,-0.0944134,-0.1106298,0.0133765,-0.093269 5,0.0309279,-0.0373017,-0.021933,0.0394988,0.0105511,0.0215867,0.02490 25,0.024468,0.0292803,-0.0243337,0.03984,0.0024648,0.0902449,0.1233712 ,0.0347582,0.0634802,-0.065627,0.0445431,0.3050896,0.,-0.0566093,-0.70 54909,-0.0000001,0.,0.0000002,0.0240533,-0.1053061,-0.1377481,0.,-0.02 03144,0.1561845,0.,0.,0.,0.0315116,0.0943706,-0.0902649,-0.0956572,0.0 579303,0.1449093,0.1292626,0.0944134,0.1106298,0.0133765,0.0292803,-0. 0243337,-0.03984,0.0024648,0.0902449,-0.1233712,-0.0347582,-0.0634802, -0.065627,-0.0932695,0.0309279,0.0373017,-0.021933,0.0394988,-0.010551 1,-0.0215867,-0.0249025,0.024468,0.0943706,-0.0902649,0.0956572,0.0579 303,0.1449093,-0.1292626,-0.0944134,-0.1106298,0.0133765,-0.0932695,0. 0309279,-0.0373017,-0.021933,0.0394988,0.0105511,0.0215867,0.0249025,0 .024468,0.0292803,-0.0243337,0.03984,0.0024648,0.0902449,0.1233712,0.0 347582,0.0634802,-0.065627|Polar=50.4757786,6.6064873,63.46203,0.,0.,7 0.9369495|PolarDeriv=3.3368489,-0.5416453,-2.4897937,0.,0.0000001,-1.6 914335,0.830168,-3.9758575,-12.3398126,-0.0000006,0.0000009,1.143294,0 .0000002,-0.000001,-0.0000028,-4.0185013,1.1623872,0.0000013,-7.307824 9,-3.7900616,-2.0863488,-0.0000001,0.0000004,-0.2156048,-0.7034185,-1. 9193391,-1.4530422,0.,0.0000002,-0.4949851,0.,0.,0.,-1.3309313,-0.9329 386,-0.0000001,-2.4169131,-0.967707,1.5465366,0.1898886,1.8723493,3.02 00752,-0.5131002,6.8615464,3.9384192,0.6934161,-1.1164536,-3.8429286,- 0.8371555,-1.2625837,-4.0389774,3.427367,-1.5593931,1.5315438,-0.70427 54,-0.7112876,-0.4848489,-2.3307854,-0.9432722,-2.2063165,0.0549763,-1 .4169379,-1.880094,-0.4845913,-2.229209,-1.5914679,-0.7054691,-0.42165 14,-0.8816094,-1.5255153,-2.8712863,-7.8847434,6.5365151,-1.0832347,0. 6005002,-2.1309184,0.4403582,1.0687138,-0.4351911,0.7774518,-0.5358198 ,-0.0272575,-0.5797353,0.353288,-0.3220717,0.2204341,0.0525191,1.57869 19,-0.6722237,-1.6757937,-2.4169131,-0.967707,1.5465366,-0.1898886,-1. 8723493,3.0200752,-0.5131002,6.8615464,3.9384192,-0.6934161,1.1164536, -3.8429286,0.8371555,1.2625837,4.0389774,3.427367,-1.5593931,-1.531543 8,6.5365151,-1.0832347,0.6005002,2.1309184,-0.4403582,1.0687138,-0.435 1911,0.7774518,-0.5358198,0.0272575,0.5797353,0.353288,0.3220717,-0.22 04341,-0.0525191,1.5786919,-0.6722237,1.6757937,-0.7042754,-0.7112876, -0.4848489,2.3307854,0.9432722,-2.2063165,0.0549763,-1.4169379,-1.8800 94,0.4845913,2.229209,-1.5914679,0.7054691,0.4216514,0.8816094,-1.5255 153,-2.8712863,7.8847434,-3.3368489,0.5416453,2.4897937,0.,0.0000001,1 .6914335,-0.830168,3.9758575,12.3398126,-0.0000006,0.0000009,-1.143294 ,0.0000002,-0.000001,-0.0000028,4.0185013,-1.1623872,0.0000013,7.30782 49,3.7900616,2.0863488,-0.0000001,0.0000004,0.2156048,0.7034185,1.9193 391,1.4530422,0.,0.0000002,0.4949851,0.,0.,0.,1.3309313,0.9329386,-0.0 000001,2.4169131,0.967707,-1.5465366,-0.1898886,-1.8723493,-3.0200752, 0.5131002,-6.8615464,-3.9384192,-0.6934161,1.1164536,3.8429286,0.83715 55,1.2625837,4.0389774,-3.427367,1.5593931,-1.5315438,0.7042754,0.7112 876,0.4848489,2.3307854,0.9432722,2.2063165,-0.0549763,1.4169379,1.880 094,0.4845913,2.229209,1.5914679,0.7054691,0.4216514,0.8816094,1.52551 53,2.8712863,7.8847434,-6.5365151,1.0832347,-0.6005002,2.1309184,-0.44 03582,-1.0687138,0.4351911,-0.7774518,0.5358198,0.0272575,0.5797353,-0 .353288,0.3220717,-0.2204341,-0.0525191,-1.5786919,0.6722237,1.6757937 ,2.4169131,0.967707,-1.5465366,0.1898886,1.8723493,-3.0200752,0.513100 2,-6.8615464,-3.9384192,0.6934161,-1.1164536,3.8429286,-0.8371555,-1.2 625837,-4.0389774,-3.427367,1.5593931,1.5315438,-6.5365151,1.0832347,- 0.6005002,-2.1309184,0.4403582,-1.0687138,0.4351911,-0.7774518,0.53581 98,-0.0272575,-0.5797353,-0.353288,-0.3220717,0.2204341,0.0525191,-1.5 786919,0.6722237,-1.6757937,0.7042754,0.7112876,0.4848489,-2.3307854,- 0.9432722,2.2063165,-0.0549763,1.4169379,1.880094,-0.4845913,-2.229209 ,1.5914679,-0.7054691,-0.4216514,-0.8816094,1.5255153,2.8712863,-7.884 7434|HyperPolar=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.|PG=C02H [SGH(C2H2),X(C4H 8)]|NImag=1||0.68909687,0.20495134,0.29762435,0.,0.,0.72101426,-0.3314 7464,-0.09858056,0.,0.35219765,-0.08878741,-0.07367183,0.,0.10866774,0 .06611315,0.,0.,-0.07089047,0.,0.,0.07346843,-0.18014756,-0.05054163,0 .09928171,-0.01232162,-0.01058974,0.03576292,0.70579697,-0.04600312,-0 .08095449,-0.03039172,-0.00398915,0.00177072,0.00897518,0.11808097,0.1 0632695,0.11101477,0.06429414,-0.29731841,-0.00297495,0.00024780,0.001 82517,-0.02105647,0.06061046,0.75850241,0.00943043,0.00669317,0.011737 54,0.00061423,0.00197162,-0.00033002,-0.12736111,-0.04595247,-0.114370 04,0.12661969,0.00720514,0.00744201,0.02363809,0.00214681,-0.00447390, -0.00073455,-0.04412621,-0.05994772,-0.08372149,0.04602019,0.06785916, -0.01880227,-0.01311113,-0.02237585,0.00034649,0.00045691,0.00125059,- 0.11175407,-0.06785498,-0.28450128,0.12393819,0.07597692,0.30522562,-0 .01168281,-0.00171877,-0.00537535,0.00093979,-0.00099158,0.00174840,-0 .36834694,-0.03793707,0.02095467,-0.01182884,-0.00083817,0.00236079,0. 38992546,-0.01833663,-0.00194160,0.01612054,-0.00312767,0.00606567,0.0 0292873,-0.02519519,-0.02984022,-0.00862486,-0.01079132,0.00022734,0.0 0150129,0.03627570,0.05107452,0.03548536,0.00350044,0.00190063,0.00230 230,0.00061066,-0.00461407,0.01344823,0.00184000,-0.06874618,-0.030913 84,-0.00128596,0.00449419,-0.02075413,-0.00324838,0.06643256,-0.180147 56,-0.05054165,-0.09928170,-0.01232163,-0.01058974,-0.03576292,0.01839 559,0.01380032,0.00832840,-0.00001748,-0.00451181,0.00415018,0.0011663 2,-0.00007452,0.00053179,0.70579697,-0.04600312,-0.08095450,0.03039174 ,-0.00398916,0.00177072,-0.00897518,0.01380032,0.09315026,-0.04043616, 0.00025532,-0.00217944,0.00309980,0.00303306,-0.01314299,0.00030221,0. 11808097,0.10632695,-0.11101476,-0.06429414,-0.29731843,0.00297496,-0. 00024780,0.00182518,-0.00832840,0.04043616,-0.07385729,0.00437361,-0.0 0120580,-0.00402416,0.00069124,-0.00682860,0.00129352,0.02105647,-0.06 061046,0.75850241,-0.01168281,-0.00171876,0.00537535,0.00093980,-0.000 99158,-0.00174840,0.00116632,0.00303306,-0.00069124,0.00051591,-0.0007 8608,0.00000727,0.00031863,0.00075087,-0.00081368,-0.36834694,-0.03793 707,-0.02095467,0.38992546,-0.01833664,-0.00194160,-0.01612054,-0.0031 2767,0.00606567,-0.00292873,-0.00007452,-0.01314299,0.00682860,-0.0001 6615,0.00034077,-0.00003703,0.00075087,0.00216813,0.00006168,-0.025195 19,-0.02984022,0.00862486,0.03627570,0.05107452,-0.03548536,-0.0035004 4,0.00190062,-0.00230230,-0.00061066,-0.00461407,-0.00053179,-0.000302 21,0.00129352,0.00055000,-0.00042893,0.00021079,0.00081368,-0.00006168 ,-0.00046728,-0.01344823,-0.00184000,-0.06874618,0.02075413,0.00324838 ,0.06643256,0.00943043,0.00669318,-0.01173755,0.00061423,0.00197162,0. 00033002,-0.00001748,0.00025532,-0.00437361,0.00079672,-0.00045504,-0. 00076337,0.00051591,-0.00016615,-0.00055000,-0.12736111,-0.04595247,0. 11437004,-0.01182884,-0.01079132,0.03091384,0.12661969,0.00720514,0.00 744202,-0.02363810,0.00214681,-0.00447390,0.00073455,-0.00451181,-0.00 217944,0.00120580,-0.00045504,0.00046583,-0.00050400,-0.00078608,0.000 34077,0.00042893,-0.04412621,-0.05994772,0.08372149,-0.00083817,0.0002 2734,0.00128596,0.04602019,0.06785916,0.01880227,0.01311112,-0.0223758 3,-0.00034650,-0.00045691,0.00125059,-0.00415018,-0.00309980,-0.004024 16,0.00076337,0.00050400,-0.00125155,-0.00000727,0.00003703,0.00021079 ,0.11175407,0.06785498,-0.28450128,-0.00236079,-0.00150129,0.00449419, -0.12393819,-0.07597692,0.30522562,0.00477444,-0.00240898,0.00000001,0 .00049665,-0.00027911,0.,0.00012901,-0.00527790,0.00666702,-0.00066351 ,0.00235300,0.00069096,0.00148779,0.00332161,0.00173036,0.00012901,-0. 00527790,-0.00666702,0.00148779,0.00332161,-0.00173036,-0.00066351,0.0 0235301,-0.00069096,0.68909687,-0.00240898,-0.02071783,0.,0.00029936,0 .00039977,0.,-0.00621971,-0.02564380,-0.00267269,0.00062934,-0.0011430 3,-0.00022180,-0.00097299,0.00042368,-0.00210801,-0.00621970,-0.025643 81,0.00267271,-0.00097299,0.00042367,0.00210801,0.00062935,-0.00114302 ,0.00022179,0.20495134,0.29762435,-0.00000001,0.,-0.10593330,0.,0.,-0. 00089539,-0.01043885,-0.11971979,0.04600291,-0.00293639,0.00616516,-0. 00028599,-0.00316067,0.01286280,0.00042916,0.01043889,0.11971980,0.046 00291,0.00316065,-0.01286280,0.00042916,0.00293638,-0.00616517,-0.0002 8599,0.,0.,0.72101426,0.00049665,0.00029936,0.,-0.00001040,0.00017601, 0.,-0.00021845,0.00025587,-0.00009358,0.00019841,-0.00009626,-0.000006 99,0.00018300,-0.00047086,-0.00016048,-0.00021845,0.00025587,0.0000935 9,0.00018300,-0.00047086,0.00016048,0.00019841,-0.00009626,0.00000698, -0.33147464,-0.09858056,0.,0.35219765,-0.00027911,0.00039977,0.,0.0001 7601,-0.00051083,0.,-0.00096593,0.00058478,0.00029011,0.00007170,-0.00 002397,0.00000602,0.00061531,-0.00008843,0.00018805,-0.00096592,0.0005 8478,-0.00029011,0.00061530,-0.00008843,-0.00018805,0.00007170,-0.0000 2398,-0.00000602,-0.08878741,-0.07367183,0.,0.10866774,0.06611315,0.,0 .,-0.00089539,0.,0.,-0.00007505,0.00006957,-0.00043739,0.00064736,0.00 005621,0.00028084,0.00002250,0.00013829,-0.00026495,0.00006469,-0.0000 6958,0.00043739,0.00064736,-0.00013828,0.00026495,0.00006469,-0.000056 21,-0.00028084,0.00002250,0.,0.,-0.07089047,0.,0.,0.07346843,0.0001290 1,-0.00621970,-0.01043889,-0.00021845,-0.00096592,0.00006958,-0.001892 85,-0.01055968,0.00371104,-0.00017058,0.00018453,-0.00011844,0.0000125 1,0.00063531,-0.00000819,-0.03341531,0.00970098,0.00344645,-0.00332847 ,0.01699296,0.00010402,0.00171999,-0.00661073,0.00056245,-0.18014756,- 0.05054165,0.09928170,-0.01232163,-0.01058974,0.03576292,0.70579697,-0 .00527790,-0.02564381,-0.11971980,0.00025587,0.00058478,-0.00043739,-0 .01055968,-0.09015403,0.04868804,-0.00321417,0.00575766,-0.00006023,-0 .00251391,0.00937005,0.00022541,0.00970098,0.12306876,0.06100748,0.004 47264,-0.02248123,0.00134998,0.00584831,-0.01568520,-0.00126659,-0.046 00312,-0.08095450,-0.03039174,-0.00398916,0.00177072,0.00897518,0.1180 8097,0.10632695,0.00666702,-0.00267271,0.04600291,-0.00009359,0.000290 11,0.00064736,0.00371104,0.04868804,-0.02822610,0.00152595,-0.00375240 ,0.00059961,0.00174705,-0.00586537,0.00017236,-0.00344645,-0.06100748, -0.05173168,-0.00178203,0.00879645,-0.00103014,-0.00516051,0.01511910, 0.00039192,0.11101476,0.06429414,-0.29731843,-0.00297496,0.00024780,0. 00182518,-0.02105647,0.06061046,0.75850241,-0.00066351,0.00062935,-0.0 0293638,0.00019841,0.00007170,0.00005621,-0.00017058,-0.00321417,0.001 52595,-0.00006270,0.00015596,0.00001247,-0.00010943,0.00037910,0.00000 769,0.00171999,0.00584831,0.00516051,0.00035339,-0.00052414,0.00037366 ,-0.00003511,-0.00092145,0.00005107,0.00943043,0.00669318,0.01173755,0 .00061423,0.00197162,-0.00033002,-0.12736111,-0.04595247,-0.11437004,0 .12661969,0.00235301,-0.00114302,0.00616517,-0.00009626,-0.00002398,0. 00028084,0.00018453,0.00575766,-0.00375240,0.00015596,-0.00067226,0.00 001279,0.00021745,-0.00073375,0.00003744,-0.00661073,-0.01568520,-0.01 511910,0.00006268,0.00188655,-0.00064714,-0.00092145,0.00087994,0.0002 8012,0.00720514,0.00744202,0.02363810,0.00214681,-0.00447390,-0.000734 55,-0.04412621,-0.05994772,-0.08372149,0.04602019,0.06785916,0.0006909 6,-0.00022179,-0.00028599,-0.00000698,0.00000602,0.00002250,-0.0001184 4,-0.00006023,0.00059961,0.00001247,0.00001279,-0.00002042,-0.00004445 ,0.00002598,-0.00003879,-0.00056245,0.00126659,0.00039192,0.00059676,- 0.00027703,-0.00005200,-0.00005107,-0.00028012,0.00035480,-0.01880227, -0.01311112,-0.02237583,0.00034650,0.00045691,0.00125059,-0.11175407,- 0.06785498,-0.28450128,0.12393819,0.07597692,0.30522562,0.00148779,-0. 00097299,-0.00316065,0.00018300,0.00061530,0.00013828,0.00001251,-0.00 251391,0.00174705,-0.00010943,0.00021745,-0.00004445,-0.00005159,0.000 21289,-0.00006262,-0.00332847,0.00447264,0.00178203,0.00044529,0.00011 803,-0.00023490,0.00035339,0.00006268,-0.00059676,-0.01168281,-0.00171 876,-0.00537535,0.00093980,-0.00099158,0.00174840,-0.36834694,-0.03793 707,0.02095467,-0.01182884,-0.00083817,0.00236079,0.38992546,0.0033216 1,0.00042367,0.01286280,-0.00047086,-0.00008843,-0.00026495,0.00063531 ,0.00937005,-0.00586537,0.00037910,-0.00073375,0.00002598,0.00021289,- 0.00114796,0.00004364,0.01699296,-0.02248123,-0.00879645,0.00011803,-0 .00218055,-0.00010674,-0.00052414,0.00188655,0.00027703,-0.01833664,-0 .00194160,0.01612054,-0.00312767,0.00606567,0.00292873,-0.02519519,-0. 02984022,-0.00862486,-0.01079132,0.00022734,0.00150129,0.03627570,0.05 107452,0.00173036,-0.00210801,0.00042916,-0.00016048,0.00018805,0.0000 6469,-0.00000819,0.00022541,0.00017236,0.00000769,0.00003744,-0.000038 79,-0.00006262,0.00004364,0.00002255,-0.00010402,-0.00134998,-0.001030 14,0.00023490,0.00010674,-0.00007199,-0.00037366,0.00064714,-0.0000520 0,0.03548536,0.00350044,0.00190062,0.00230230,0.00061066,-0.00461407,0 .01344823,0.00184000,-0.06874618,-0.03091384,-0.00128596,0.00449419,-0 .02075413,-0.00324838,0.06643256,0.00012901,-0.00621971,0.01043885,-0. 00021845,-0.00096593,-0.00006957,-0.03341531,0.00970098,-0.00344645,0. 00171999,-0.00661073,-0.00056245,-0.00332847,0.01699296,-0.00010402,-0 .00189285,-0.01055968,-0.00371104,0.00001251,0.00063531,0.00000819,-0. 00017058,0.00018453,0.00011844,-0.18014756,-0.05054163,-0.09928171,-0. 01232162,-0.01058974,-0.03576292,0.01839559,0.01380032,0.00832840,-0.0 0001748,-0.00451181,0.00415018,0.00116632,-0.00007452,0.00053179,0.705 79697,-0.00527790,-0.02564380,0.11971979,0.00025587,0.00058478,0.00043 739,0.00970098,0.12306876,-0.06100748,0.00584831,-0.01568520,0.0012665 9,0.00447264,-0.02248123,-0.00134998,-0.01055968,-0.09015403,-0.048688 04,-0.00251391,0.00937005,-0.00022541,-0.00321417,0.00575766,0.0000602 3,-0.04600312,-0.08095449,0.03039172,-0.00398915,0.00177072,-0.0089751 8,0.01380032,0.09315026,-0.04043616,0.00025532,-0.00217944,0.00309980, 0.00303306,-0.01314299,0.00030221,0.11808097,0.10632695,-0.00666702,0. 00267269,0.04600291,0.00009358,-0.00029011,0.00064736,0.00344645,0.061 00748,-0.05173168,0.00516051,-0.01511910,0.00039192,0.00178203,-0.0087 9645,-0.00103014,-0.00371104,-0.04868804,-0.02822610,-0.00174705,0.005 86537,0.00017236,-0.00152595,0.00375240,0.00059961,-0.11101477,-0.0642 9414,-0.29731841,0.00297495,-0.00024780,0.00182517,-0.00832840,0.04043 616,-0.07385729,0.00437361,-0.00120580,-0.00402416,0.00069124,-0.00682 860,0.00129352,0.02105647,-0.06061046,0.75850241,0.00148779,-0.0009729 9,0.00316067,0.00018300,0.00061531,-0.00013829,-0.00332847,0.00447264, -0.00178203,0.00035339,0.00006268,0.00059676,0.00044529,0.00011803,0.0 0023490,0.00001251,-0.00251391,-0.00174705,-0.00005159,0.00021289,0.00 006262,-0.00010943,0.00021745,0.00004445,-0.01168281,-0.00171877,0.005 37535,0.00093979,-0.00099158,-0.00174840,0.00116632,0.00303306,-0.0006 9124,0.00051591,-0.00078608,0.00000727,0.00031863,0.00075087,-0.000813 68,-0.36834694,-0.03793707,-0.02095467,0.38992546,0.00332161,0.0004236 8,-0.01286280,-0.00047086,-0.00008843,0.00026495,0.01699296,-0.0224812 3,0.00879645,-0.00052414,0.00188655,-0.00027703,0.00011803,-0.00218055 ,0.00010674,0.00063531,0.00937005,0.00586537,0.00021289,-0.00114796,-0 .00004364,0.00037910,-0.00073375,-0.00002598,-0.01833663,-0.00194160,- 0.01612054,-0.00312767,0.00606567,-0.00292873,-0.00007452,-0.01314299, 0.00682860,-0.00016615,0.00034077,-0.00003703,0.00075087,0.00216813,0. 00006168,-0.02519519,-0.02984022,0.00862486,0.03627570,0.05107452,-0.0 0173036,0.00210801,0.00042916,0.00016048,-0.00018805,0.00006469,0.0001 0402,0.00134998,-0.00103014,0.00037366,-0.00064714,-0.00005200,-0.0002 3490,-0.00010674,-0.00007199,0.00000819,-0.00022541,0.00017236,0.00006 262,-0.00004364,0.00002255,-0.00000769,-0.00003744,-0.00003879,-0.0354 8536,-0.00350044,0.00190063,-0.00230230,-0.00061066,-0.00461407,-0.000 53179,-0.00030221,0.00129352,0.00055000,-0.00042893,0.00021079,0.00081 368,-0.00006168,-0.00046728,-0.01344823,-0.00184000,-0.06874618,0.0207 5413,0.00324838,0.06643256,-0.00066351,0.00062934,0.00293639,0.0001984 1,0.00007170,-0.00005621,0.00171999,0.00584831,-0.00516051,-0.00003511 ,-0.00092145,-0.00005107,0.00035339,-0.00052414,-0.00037366,-0.0001705 8,-0.00321417,-0.00152595,-0.00010943,0.00037910,-0.00000769,-0.000062 70,0.00015596,-0.00001247,0.00943043,0.00669317,-0.01173754,0.00061423 ,0.00197162,0.00033002,-0.00001748,0.00025532,-0.00437361,0.00079672,- 0.00045504,-0.00076337,0.00051591,-0.00016615,-0.00055000,-0.12736111, -0.04595247,0.11437004,-0.01182884,-0.01079132,0.03091384,0.12661969,0 .00235300,-0.00114303,-0.00616516,-0.00009626,-0.00002397,-0.00028084, -0.00661073,-0.01568520,0.01511910,-0.00092145,0.00087994,-0.00028012, 0.00006268,0.00188655,0.00064714,0.00018453,0.00575766,0.00375240,0.00 021745,-0.00073375,-0.00003744,0.00015596,-0.00067226,-0.00001279,0.00 720514,0.00744201,-0.02363809,0.00214681,-0.00447390,0.00073455,-0.004 51181,-0.00217944,0.00120580,-0.00045504,0.00046583,-0.00050400,-0.000 78608,0.00034077,0.00042893,-0.04412621,-0.05994772,0.08372149,-0.0008 3817,0.00022734,0.00128596,0.04602019,0.06785916,-0.00069096,0.0002218 0,-0.00028599,0.00000699,-0.00000602,0.00002250,0.00056245,-0.00126659 ,0.00039192,0.00005107,0.00028012,0.00035480,-0.00059676,0.00027703,-0 .00005200,0.00011844,0.00006023,0.00059961,0.00004445,-0.00002598,-0.0 0003879,-0.00001247,-0.00001279,-0.00002042,0.01880227,0.01311113,-0.0 2237585,-0.00034649,-0.00045691,0.00125059,-0.00415018,-0.00309980,-0. 00402416,0.00076337,0.00050400,-0.00125155,-0.00000727,0.00003703,0.00 021079,0.11175407,0.06785498,-0.28450128,-0.00236079,-0.00150129,0.004 49419,-0.12393819,-0.07597692,0.30522562||0.00024465,-0.00014999,0.,0. 00000937,-0.00000868,0.,-0.00022086,-0.00001275,0.00011176,0.00004563, 0.00003987,-0.00004521,0.00000943,-0.00003679,0.00000180,-0.00022086,- 0.00001275,-0.00011176,0.00000943,-0.00003679,-0.00000180,0.00004563,0 .00003987,0.00004521,-0.00024465,0.00014999,0.,-0.00000937,0.00000868, 0.,0.00022086,0.00001275,-0.00011176,-0.00004563,-0.00003987,0.0000452 1,-0.00000943,0.00003679,-0.00000180,0.00022086,0.00001275,0.00011176, -0.00000943,0.00003679,0.00000180,-0.00004563,-0.00003987,-0.00004521| ||@ FOR THE NATURE OF THE CHEMICAL BOND IS THE PROBLEM AT THE HEART OF ALL CHEMISTRY. -- BRYCE CRAWFORD, JR., 1953 Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 20 14:32:21 2015.