Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1384. 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. 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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 07-Dec-2015 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.c hk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- chairTS 321G method 1 --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.09046 1.33602 0. H 0.99193 1.92189 0. C -0.42774 1.01343 -1.19096 H -1.32509 0.43095 -1.28546 H 0.05054 1.33491 -2.09515 C -0.42774 1.01343 1.19096 H 0.05054 1.33491 2.09515 H -1.32509 0.43095 1.28546 C -0.09046 -1.33602 0. H -0.99193 -1.92189 0. C 0.42774 -1.01343 1.19096 H 1.32509 -0.43095 1.28546 H -0.05054 -1.33491 2.09515 C 0.42774 -1.01343 -1.19096 H -0.05054 -1.33491 -2.09515 H 1.32509 -0.43095 -1.28546 Add virtual bond connecting atoms C11 and C6 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H8 Dist= 4.30D+00. Add virtual bond connecting atoms H12 and C6 Dist= 4.30D+00. Add virtual bond connecting atoms H12 and H7 Dist= 4.39D+00. Add virtual bond connecting atoms H13 and H8 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0751 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3383 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3383 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.074 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0722 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R8 R(6,11) 2.2 calculate D2E/DX2 analytically ! ! R9 R(6,12) 2.2732 calculate D2E/DX2 analytically ! ! R10 R(7,12) 2.3234 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.2732 calculate D2E/DX2 analytically ! ! R12 R(8,13) 2.3234 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0751 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3383 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3383 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.074 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.0722 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.074 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.1312 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.1312 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 125.7264 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 122.1792 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 120.3617 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4591 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 120.3617 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 122.1792 calculate D2E/DX2 analytically ! ! A9 A(1,6,11) 94.1006 calculate D2E/DX2 analytically ! ! A10 A(1,6,12) 83.7758 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 117.4591 calculate D2E/DX2 analytically ! ! A12 A(7,6,11) 95.899 calculate D2E/DX2 analytically ! ! A13 A(8,6,12) 107.2175 calculate D2E/DX2 analytically ! ! A14 A(6,8,13) 89.113 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.1312 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 117.1312 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 125.7264 calculate D2E/DX2 analytically ! ! A18 A(6,11,9) 94.1006 calculate D2E/DX2 analytically ! ! A19 A(6,11,13) 95.899 calculate D2E/DX2 analytically ! ! A20 A(8,11,9) 83.7758 calculate D2E/DX2 analytically ! ! A21 A(8,11,12) 107.2175 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 122.1792 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 120.3617 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 117.4591 calculate D2E/DX2 analytically ! ! A25 A(7,12,11) 89.113 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 120.3617 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 122.1792 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 117.4591 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 179.978 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 0.0063 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -1.2766 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 178.7517 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -0.0063 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -179.978 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,11) -99.2952 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -73.5284 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) -178.7517 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) 1.2766 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,11) 81.9594 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,12) 107.7262 calculate D2E/DX2 analytically ! ! D13 D(1,6,8,13) 109.9796 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,13) -69.9929 calculate D2E/DX2 analytically ! ! D15 D(12,6,8,13) 16.4891 calculate D2E/DX2 analytically ! ! D16 D(1,6,11,9) -53.697 calculate D2E/DX2 analytically ! ! D17 D(1,6,11,13) -174.8188 calculate D2E/DX2 analytically ! ! D18 D(7,6,11,9) -174.8188 calculate D2E/DX2 analytically ! ! D19 D(7,6,11,13) 64.0594 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,6) -99.2952 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,8) -73.5284 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) -179.978 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,13) -0.0063 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,6) 81.9594 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,8) 107.7262 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,12) 1.2766 calculate D2E/DX2 analytically ! ! D27 D(14,9,11,13) -178.7517 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) 0.0063 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) 179.978 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,15) 178.7517 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,16) -1.2766 calculate D2E/DX2 analytically ! ! D32 D(8,11,12,7) 16.4891 calculate D2E/DX2 analytically ! ! D33 D(9,11,12,7) 109.9796 calculate D2E/DX2 analytically ! ! D34 D(13,11,12,7) -69.9929 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 91 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090458 1.336021 0.000000 2 1 0 0.991934 1.921888 0.000000 3 6 0 -0.427745 1.013427 -1.190958 4 1 0 -1.325092 0.430951 -1.285457 5 1 0 0.050538 1.334911 -2.095149 6 6 0 -0.427745 1.013427 1.190958 7 1 0 0.050538 1.334911 2.095149 8 1 0 -1.325092 0.430951 1.285457 9 6 0 -0.090458 -1.336021 0.000000 10 1 0 -0.991934 -1.921888 0.000000 11 6 0 0.427745 -1.013427 1.190958 12 1 0 1.325092 -0.430951 1.285457 13 1 0 -0.050538 -1.334911 2.095149 14 6 0 0.427745 -1.013427 -1.190958 15 1 0 -0.050538 -1.334911 -2.095149 16 1 0 1.325092 -0.430951 -1.285457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075128 0.000000 3 C 1.338276 2.063776 0.000000 4 H 2.115498 3.040379 1.073983 0.000000 5 H 2.095529 2.370742 1.072226 1.834422 0.000000 6 C 1.338276 2.063776 2.381916 2.697618 3.336256 7 H 2.095529 2.370742 3.336256 3.760053 4.190298 8 H 2.115498 3.040379 2.697618 2.570913 3.760053 9 C 2.678159 3.433008 2.655569 2.509763 3.397559 10 H 3.433008 4.325547 3.217572 2.701712 4.010379 11 C 2.655569 3.217572 3.242457 3.360252 4.056535 12 H 2.509763 2.701712 3.360252 3.791563 4.021349 13 H 3.397559 4.010379 4.056535 4.021349 4.969584 14 C 2.655569 3.217572 2.200000 2.273235 2.544511 15 H 3.397559 4.010379 2.544511 2.323437 2.671735 16 H 2.509763 2.701712 2.273235 2.786818 2.323437 6 7 8 9 10 6 C 0.000000 7 H 1.072226 0.000000 8 H 1.073983 1.834422 0.000000 9 C 2.655569 3.397559 2.509763 0.000000 10 H 3.217572 4.010379 2.701712 1.075128 0.000000 11 C 2.200000 2.544511 2.273235 1.338276 2.063776 12 H 2.273235 2.323437 2.786818 2.115498 3.040379 13 H 2.544511 2.671735 2.323437 2.095529 2.370742 14 C 3.242457 4.056535 3.360252 1.338276 2.063776 15 H 4.056535 4.969584 4.021349 2.095529 2.370742 16 H 3.360252 4.021349 3.791563 2.115498 3.040379 11 12 13 14 15 11 C 0.000000 12 H 1.073983 0.000000 13 H 1.072226 1.834422 0.000000 14 C 2.381916 2.697618 3.336256 0.000000 15 H 3.336256 3.760053 4.190298 1.072226 0.000000 16 H 2.697618 2.570913 3.760053 1.073983 1.834422 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 -0.279393 1.309608 0.000000 2 1 0 -1.254975 1.761428 0.000000 3 6 0 0.279393 1.063927 1.190958 4 1 0 1.250405 0.614878 1.285457 5 1 0 -0.239721 1.314183 2.095149 6 6 0 0.279393 1.063927 -1.190958 7 1 0 -0.239721 1.314183 -2.095149 8 1 0 1.250405 0.614878 -1.285457 9 6 0 0.279393 -1.309608 0.000000 10 1 0 1.254975 -1.761428 0.000000 11 6 0 -0.279393 -1.063927 -1.190958 12 1 0 -1.250405 -0.614878 -1.285457 13 1 0 0.239721 -1.314183 -2.095149 14 6 0 -0.279393 -1.063927 1.190958 15 1 0 0.239721 -1.314183 2.095149 16 1 0 -1.250405 -0.614878 1.285457 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6932083 4.0248482 2.4924872 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 234.3152797596 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= 5.52D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (BU) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AG) (BU) (AU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (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) = -231.569728833 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 1.9992 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= 8.63D-02 1.52D-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= 8.80D-03 4.75D-02. 15 vectors produced by pass 2 Test12= 6.52D-15 5.56D-09 XBig12= 2.18D-04 2.98D-03. 15 vectors produced by pass 3 Test12= 6.52D-15 5.56D-09 XBig12= 3.19D-06 4.07D-04. 15 vectors produced by pass 4 Test12= 6.52D-15 5.56D-09 XBig12= 4.42D-08 4.24D-05. 15 vectors produced by pass 5 Test12= 6.52D-15 5.56D-09 XBig12= 3.89D-10 4.41D-06. 15 vectors produced by pass 6 Test12= 6.52D-15 5.56D-09 XBig12= 3.85D-12 3.32D-07. 5 vectors produced by pass 7 Test12= 6.52D-15 5.56D-09 XBig12= 3.19D-14 3.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.44D-15 Solved reduced A of dimension 110 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) (BU) (AU) Virtual (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (AG) (AU) (BG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (BG) (AU) (BU) (BU) (AG) (AU) (BG) (AU) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (BG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.16393 -11.16326 -11.16300 -11.16278 -11.14441 Alpha occ. eigenvalues -- -11.14413 -1.11788 -1.05168 -0.96052 -0.88243 Alpha occ. eigenvalues -- -0.76263 -0.74908 -0.66632 -0.64769 -0.62151 Alpha occ. eigenvalues -- -0.59743 -0.53732 -0.52418 -0.50432 -0.50260 Alpha occ. eigenvalues -- -0.47675 -0.31838 -0.27507 Alpha virt. eigenvalues -- 0.13394 0.19520 0.26885 0.28317 0.29472 Alpha virt. eigenvalues -- 0.29691 0.33017 0.36017 0.36852 0.38582 Alpha virt. eigenvalues -- 0.39197 0.39444 0.42883 0.54841 0.56447 Alpha virt. eigenvalues -- 0.60172 0.61866 0.88903 0.90459 0.90794 Alpha virt. eigenvalues -- 0.91414 0.97180 1.01871 1.03632 1.08528 Alpha virt. eigenvalues -- 1.08789 1.09224 1.12483 1.18249 1.19230 Alpha virt. eigenvalues -- 1.23741 1.31339 1.32790 1.33417 1.35164 Alpha virt. eigenvalues -- 1.36354 1.37002 1.41595 1.41848 1.45283 Alpha virt. eigenvalues -- 1.49059 1.58903 1.62444 1.66550 1.74961 Alpha virt. eigenvalues -- 1.78086 1.85841 2.10455 2.20097 2.28005 Alpha virt. eigenvalues -- 2.71360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.358780 0.409301 0.437166 -0.054792 -0.053802 0.437166 2 H 0.409301 0.453094 -0.041152 0.002110 -0.002319 -0.041152 3 C 0.437166 -0.041152 5.374613 0.407156 0.398628 -0.105231 4 H -0.054792 0.002110 0.407156 0.451309 -0.019267 0.002075 5 H -0.053802 -0.002319 0.398628 -0.019267 0.457767 0.002947 6 C 0.437166 -0.041152 -0.105231 0.002075 0.002947 5.374613 7 H -0.053802 -0.002319 0.002947 -0.000002 -0.000063 0.398628 8 H -0.054792 0.002110 0.002075 0.001526 -0.000002 0.407156 9 C -0.063144 0.000363 -0.047496 -0.007493 0.001012 -0.047496 10 H 0.000363 0.000003 0.000298 0.000540 -0.000008 0.000298 11 C -0.047496 0.000298 -0.016285 0.000520 0.000080 0.046536 12 H -0.007493 0.000540 0.000520 0.000027 -0.000003 -0.018160 13 H 0.001012 -0.000008 0.000080 -0.000003 0.000000 -0.004702 14 C -0.047496 0.000298 0.046536 -0.018160 -0.004702 -0.016285 15 H 0.001012 -0.000008 -0.004702 -0.000952 -0.000305 0.000080 16 H -0.007493 0.000540 -0.018160 0.001302 -0.000952 0.000520 7 8 9 10 11 12 1 C -0.053802 -0.054792 -0.063144 0.000363 -0.047496 -0.007493 2 H -0.002319 0.002110 0.000363 0.000003 0.000298 0.000540 3 C 0.002947 0.002075 -0.047496 0.000298 -0.016285 0.000520 4 H -0.000002 0.001526 -0.007493 0.000540 0.000520 0.000027 5 H -0.000063 -0.000002 0.001012 -0.000008 0.000080 -0.000003 6 C 0.398628 0.407156 -0.047496 0.000298 0.046536 -0.018160 7 H 0.457767 -0.019267 0.001012 -0.000008 -0.004702 -0.000952 8 H -0.019267 0.451309 -0.007493 0.000540 -0.018160 0.001302 9 C 0.001012 -0.007493 5.358780 0.409301 0.437166 -0.054792 10 H -0.000008 0.000540 0.409301 0.453094 -0.041152 0.002110 11 C -0.004702 -0.018160 0.437166 -0.041152 5.374613 0.407156 12 H -0.000952 0.001302 -0.054792 0.002110 0.407156 0.451309 13 H -0.000305 -0.000952 -0.053802 -0.002319 0.398628 -0.019267 14 C 0.000080 0.000520 0.437166 -0.041152 -0.105231 0.002075 15 H 0.000000 -0.000003 -0.053802 -0.002319 0.002947 -0.000002 16 H -0.000003 0.000027 -0.054792 0.002110 0.002075 0.001526 13 14 15 16 1 C 0.001012 -0.047496 0.001012 -0.007493 2 H -0.000008 0.000298 -0.000008 0.000540 3 C 0.000080 0.046536 -0.004702 -0.018160 4 H -0.000003 -0.018160 -0.000952 0.001302 5 H 0.000000 -0.004702 -0.000305 -0.000952 6 C -0.004702 -0.016285 0.000080 0.000520 7 H -0.000305 0.000080 0.000000 -0.000003 8 H -0.000952 0.000520 -0.000003 0.000027 9 C -0.053802 0.437166 -0.053802 -0.054792 10 H -0.002319 -0.041152 -0.002319 0.002110 11 C 0.398628 -0.105231 0.002947 0.002075 12 H -0.019267 0.002075 -0.000002 0.001526 13 H 0.457767 0.002947 -0.000063 -0.000002 14 C 0.002947 5.374613 0.398628 0.407156 15 H -0.000063 0.398628 0.457767 -0.019267 16 H -0.000002 0.407156 -0.019267 0.451309 Mulliken charges: 1 1 C -0.254491 2 H 0.218300 3 C -0.436993 4 H 0.234102 5 H 0.220987 6 C -0.436993 7 H 0.220987 8 H 0.234102 9 C -0.254491 10 H 0.218300 11 C -0.436993 12 H 0.234102 13 H 0.220987 14 C -0.436993 15 H 0.220987 16 H 0.234102 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036191 3 C 0.018096 6 C 0.018096 9 C -0.036191 11 C 0.018096 14 C 0.018096 APT charges: 1 1 C -0.468056 2 H 0.479766 3 C -0.847406 4 H 0.325335 5 H 0.516215 6 C -0.847406 7 H 0.516215 8 H 0.325335 9 C -0.468056 10 H 0.479766 11 C -0.847406 12 H 0.325335 13 H 0.516215 14 C -0.847406 15 H 0.516215 16 H 0.325335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.011710 3 C -0.005855 6 C -0.005855 9 C 0.011710 11 C -0.005855 14 C -0.005855 Electronic spatial extent (au): = 562.6796 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= -37.2917 YY= -45.1963 ZZ= -35.3811 XY= -3.8288 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9980 YY= -5.9066 ZZ= 3.9086 XY= -3.8288 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= -88.0054 YYYY= -401.7445 ZZZZ= -299.7979 XXXY= -8.0259 XXXZ= 0.0000 YYYX= -18.3200 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -76.2176 XXZZ= -67.3735 YYZZ= -113.3435 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -8.3577 N-N= 2.343152797596D+02 E-N=-1.007251316043D+03 KE= 2.317559014949D+02 Symmetry AG KE= 7.480564194841D+01 Symmetry BG KE= 3.967735838845D+01 Symmetry AU KE= 4.138095217962D+01 Symmetry BU KE= 7.589194897840D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.496 -1.370 68.062 0.000 0.000 75.007 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 0.004090218 0.072196367 0.000000000 2 1 0.003248665 -0.000146422 0.000000000 3 6 -0.003136877 -0.040282835 -0.032465185 4 1 -0.009532372 0.022255693 -0.001284153 5 1 -0.005579390 0.003688977 -0.002079225 6 6 -0.003136877 -0.040282835 0.032465185 7 1 -0.005579390 0.003688977 0.002079225 8 1 -0.009532372 0.022255693 0.001284153 9 6 -0.004090218 -0.072196367 0.000000000 10 1 -0.003248665 0.000146422 0.000000000 11 6 0.003136877 0.040282835 0.032465185 12 1 0.009532372 -0.022255693 0.001284153 13 1 0.005579390 -0.003688977 0.002079225 14 6 0.003136877 0.040282835 -0.032465185 15 1 0.005579390 -0.003688977 -0.002079225 16 1 0.009532372 -0.022255693 -0.001284153 ------------------------------------------------------------------- Cartesian Forces: Max 0.072196367 RMS 0.022254658 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042406966 RMS 0.015151773 Search for a saddle point. Step number 1 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08728 0.00113 0.00944 0.01162 0.01535 Eigenvalues --- 0.01676 0.01820 0.02000 0.02219 0.03053 Eigenvalues --- 0.04543 0.04629 0.05982 0.07025 0.07397 Eigenvalues --- 0.08012 0.09250 0.12602 0.12772 0.14172 Eigenvalues --- 0.14469 0.15693 0.16387 0.16989 0.17136 Eigenvalues --- 0.26164 0.30476 0.32391 0.36850 0.37246 Eigenvalues --- 0.38849 0.39230 0.39327 0.39942 0.40215 Eigenvalues --- 0.40327 0.40369 0.44477 0.65069 0.71382 Eigenvalues --- 0.81066 0.91720 Eigenvectors required to have negative eigenvalues: R8 D31 D3 D13 D33 1 -0.33874 -0.22354 -0.22354 0.22332 0.22332 D28 D2 D9 D27 R14 1 0.21053 0.21053 0.19444 0.19444 0.15010 RFO step: Lambda0=3.530340223D-04 Lambda=-4.34374920D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07005645 RMS(Int)= 0.00551361 Iteration 2 RMS(Cart)= 0.00510596 RMS(Int)= 0.00202224 Iteration 3 RMS(Cart)= 0.00004092 RMS(Int)= 0.00202202 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00202202 ClnCor: largest displacement from symmetrization is 2.44D-01 for atom 13. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03170 0.00264 0.00000 0.00205 0.00205 2.03375 R2 2.52897 0.04241 0.00000 0.04564 0.04564 2.57461 R3 2.52897 0.04157 0.00000 0.07200 0.07200 2.60098 R4 2.02953 -0.00399 0.00000 -0.00561 -0.00561 2.02393 R5 2.02621 0.00037 0.00000 0.00011 0.00011 2.02633 R6 2.02621 -0.00744 0.00000 -0.00141 -0.00115 2.02506 R7 2.02953 -0.00548 0.00000 -0.01403 -0.01390 2.01563 R8 4.15740 0.02670 0.00000 -0.05557 -0.05531 4.10209 R9 4.29579 0.01571 0.00000 0.07964 0.07949 4.37528 R10 4.39066 0.00057 0.00000 0.08353 0.08339 4.47404 R11 4.29579 0.01571 0.00000 0.07964 0.07949 4.37528 R12 4.39066 0.00057 0.00000 0.08353 0.08339 4.47404 R13 2.03170 0.00264 0.00000 0.00205 0.00205 2.03375 R14 2.52897 0.04157 0.00000 0.07200 0.07200 2.60098 R15 2.52897 0.04241 0.00000 0.04564 0.04564 2.57461 R16 2.02953 -0.00548 0.00000 -0.01403 -0.01390 2.01563 R17 2.02621 -0.00744 0.00000 -0.00141 -0.00115 2.02506 R18 2.02621 0.00037 0.00000 0.00011 0.00011 2.02633 R19 2.02953 -0.00399 0.00000 -0.00561 -0.00561 2.02393 A1 2.04433 0.00459 0.00000 0.02182 0.02014 2.06447 A2 2.04433 0.00499 0.00000 0.00680 0.00518 2.04951 A3 2.19434 -0.00960 0.00000 -0.02668 -0.02832 2.16601 A4 2.13243 0.00026 0.00000 -0.02064 -0.02667 2.10576 A5 2.10071 0.00332 0.00000 0.01889 0.01287 2.11358 A6 2.05005 -0.00357 0.00000 0.00184 -0.00431 2.04574 A7 2.10071 -0.00195 0.00000 -0.00570 -0.00810 2.09261 A8 2.13243 0.00287 0.00000 -0.00109 -0.00616 2.12627 A9 1.64236 0.03078 0.00000 0.05949 0.05932 1.70168 A10 1.46216 0.03002 0.00000 0.05905 0.05965 1.52181 A11 2.05005 -0.00091 0.00000 0.00686 0.00399 2.05404 A12 1.67375 -0.00846 0.00000 0.00368 0.00356 1.67731 A13 1.87130 -0.00682 0.00000 0.06222 0.06198 1.93328 A14 1.55531 0.00401 0.00000 -0.06194 -0.06141 1.49390 A15 2.04433 0.00499 0.00000 0.00680 0.00518 2.04951 A16 2.04433 0.00459 0.00000 0.02182 0.02014 2.06447 A17 2.19434 -0.00960 0.00000 -0.02668 -0.02832 2.16601 A18 1.64236 0.03078 0.00000 0.05949 0.05932 1.70168 A19 1.67375 -0.00846 0.00000 0.00368 0.00356 1.67731 A20 1.46216 0.03002 0.00000 0.05905 0.05965 1.52181 A21 1.87130 -0.00682 0.00000 0.06222 0.06198 1.93328 A22 2.13243 0.00287 0.00000 -0.00109 -0.00616 2.12627 A23 2.10071 -0.00195 0.00000 -0.00570 -0.00810 2.09261 A24 2.05005 -0.00091 0.00000 0.00686 0.00399 2.05404 A25 1.55531 0.00401 0.00000 -0.06194 -0.06141 1.49390 A26 2.10071 0.00332 0.00000 0.01889 0.01287 2.11358 A27 2.13243 0.00026 0.00000 -0.02064 -0.02667 2.10576 A28 2.05005 -0.00357 0.00000 0.00184 -0.00431 2.04574 D1 3.14121 0.02088 0.00000 0.11320 0.11240 -3.02957 D2 0.00011 -0.00494 0.00000 -0.09734 -0.09708 -0.09697 D3 -0.02228 0.02007 0.00000 0.22272 0.22246 0.20018 D4 3.11981 -0.00575 0.00000 0.01219 0.01298 3.13279 D5 -0.00011 0.01608 0.00000 0.08050 0.07984 0.07973 D6 -3.14121 -0.00767 0.00000 -0.07746 -0.07767 3.06431 D7 -1.73303 0.00768 0.00000 0.04114 0.04124 -1.69179 D8 -1.28331 0.00319 0.00000 0.03296 0.03306 -1.25025 D9 -3.11981 0.01690 0.00000 -0.02919 -0.02952 3.13386 D10 0.02228 -0.00685 0.00000 -0.18715 -0.18703 -0.16475 D11 1.43046 0.00850 0.00000 -0.06855 -0.06812 1.36234 D12 1.88018 0.00401 0.00000 -0.07673 -0.07630 1.80388 D13 1.91951 0.03294 0.00000 0.10686 0.10676 2.02627 D14 -1.22161 0.00984 0.00000 -0.04674 -0.04742 -1.26902 D15 0.28779 -0.00062 0.00000 -0.00591 -0.00695 0.28084 D16 -0.93719 0.00433 0.00000 0.01953 0.01754 -0.91964 D17 -3.05116 0.00250 0.00000 0.01502 0.01423 -3.03694 D18 -3.05116 0.00250 0.00000 0.01502 0.01423 -3.03694 D19 1.11805 0.00067 0.00000 0.01052 0.01091 1.12896 D20 -1.73303 0.00768 0.00000 0.04114 0.04124 -1.69179 D21 -1.28331 0.00319 0.00000 0.03296 0.03306 -1.25025 D22 -3.14121 -0.00767 0.00000 -0.07746 -0.07767 3.06431 D23 -0.00011 0.01608 0.00000 0.08050 0.07984 0.07973 D24 1.43046 0.00850 0.00000 -0.06855 -0.06812 1.36234 D25 1.88018 0.00401 0.00000 -0.07673 -0.07630 1.80388 D26 0.02228 -0.00685 0.00000 -0.18715 -0.18703 -0.16475 D27 -3.11981 0.01690 0.00000 -0.02919 -0.02952 3.13386 D28 0.00011 -0.00494 0.00000 -0.09734 -0.09708 -0.09697 D29 3.14121 0.02088 0.00000 0.11320 0.11240 -3.02957 D30 3.11981 -0.00575 0.00000 0.01219 0.01298 3.13279 D31 -0.02228 0.02007 0.00000 0.22272 0.22246 0.20018 D32 0.28779 -0.00062 0.00000 -0.00591 -0.00695 0.28084 D33 1.91951 0.03294 0.00000 0.10686 0.10676 2.02627 D34 -1.22161 0.00984 0.00000 -0.04674 -0.04742 -1.26902 Item Value Threshold Converged? Maximum Force 0.042407 0.000450 NO RMS Force 0.015152 0.000300 NO Maximum Displacement 0.236861 0.001800 NO RMS Displacement 0.069359 0.001200 NO Predicted change in Energy=-2.955291D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076869 1.400382 -0.012532 2 1 0 0.989384 1.970916 -0.018674 3 6 0 -0.463844 1.034509 -1.208347 4 1 0 -1.421209 0.556293 -1.251232 5 1 0 -0.046028 1.379220 -2.133765 6 6 0 -0.414302 1.003182 1.210332 7 1 0 0.069087 1.326077 2.110575 8 1 0 -1.347837 0.495739 1.303643 9 6 0 -0.076869 -1.400382 -0.012532 10 1 0 -0.989384 -1.970916 -0.018674 11 6 0 0.414302 -1.003182 1.210332 12 1 0 1.347837 -0.495739 1.303643 13 1 0 -0.069087 -1.326077 2.110575 14 6 0 0.463844 -1.034509 -1.208347 15 1 0 0.046028 -1.379220 -2.133765 16 1 0 1.421209 -0.556293 -1.251232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076212 0.000000 3 C 1.362426 2.098583 0.000000 4 H 2.119222 3.054720 1.071017 0.000000 5 H 2.124895 2.428124 1.072285 1.829534 0.000000 6 C 1.376377 2.101737 2.419389 2.696826 3.385264 7 H 2.124421 2.407585 3.374058 3.757033 4.246233 8 H 2.140206 3.063866 2.716948 2.556646 3.780346 9 C 2.804980 3.535899 2.740149 2.677724 3.496679 10 H 3.535899 4.410619 3.274766 2.844724 4.072707 11 C 2.717789 3.269011 3.282276 3.443887 4.131674 12 H 2.634948 2.821595 3.454553 3.911748 4.156212 13 H 3.458680 4.065000 4.091875 4.083295 5.033248 14 C 2.740149 3.274766 2.267475 2.466965 2.634854 15 H 3.496679 4.072707 2.634854 2.584155 2.759976 16 H 2.677724 2.844724 2.466965 3.052407 2.584155 6 7 8 9 10 6 C 0.000000 7 H 1.071617 0.000000 8 H 1.066627 1.829829 0.000000 9 C 2.717789 3.458680 2.634948 0.000000 10 H 3.269011 4.065000 2.821595 1.076212 0.000000 11 C 2.170732 2.520924 2.315297 1.376377 2.101737 12 H 2.315297 2.367563 2.872226 2.140206 3.063866 13 H 2.520924 2.655751 2.367563 2.124421 2.407585 14 C 3.282276 4.091875 3.454553 1.362426 2.098583 15 H 4.131674 5.033248 4.156212 2.124895 2.428124 16 H 3.443887 4.083295 3.911748 2.119222 3.054720 11 12 13 14 15 11 C 0.000000 12 H 1.066627 0.000000 13 H 1.071617 1.829829 0.000000 14 C 2.419389 2.716948 3.374058 0.000000 15 H 3.385264 3.780346 4.246233 1.072285 0.000000 16 H 2.696826 2.556646 3.757033 1.071017 1.829534 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C02H [SGH(C2H2),X(C4H8)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270811 1.376096 0.010239 2 1 0 -1.253783 1.814226 0.016382 3 6 0 0.315517 1.088949 1.206054 4 1 0 1.330069 0.748475 1.248940 5 1 0 -0.146166 1.372225 2.131472 6 6 0 0.270811 1.051038 -1.212625 7 1 0 -0.252774 1.303595 -2.112868 8 1 0 1.265827 0.678308 -1.305936 9 6 0 0.270811 -1.376096 0.010239 10 1 0 1.253783 -1.814226 0.016382 11 6 0 -0.270811 -1.051038 -1.212625 12 1 0 -1.265827 -0.678308 -1.305936 13 1 0 0.252774 -1.303595 -2.112868 14 6 0 -0.315517 -1.088949 1.206054 15 1 0 0.146166 -1.372225 2.131472 16 1 0 -1.330069 -0.748475 1.248940 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5607906 3.8177449 2.3900748 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.0290895050 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.87D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.000000 0.000000 0.004321 Ang= 0.50 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.600157660 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0012 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 -0.009780545 0.033663942 -0.000108293 2 1 0.001040076 -0.001099843 -0.000532655 3 6 0.006775336 -0.019283743 -0.001226496 4 1 -0.003453708 0.008087376 -0.001929895 5 1 -0.001932606 0.001399097 -0.000567508 6 6 0.012943792 -0.031614785 0.000921641 7 1 -0.005005649 0.004113781 0.002167592 8 1 -0.010844969 0.015225572 0.001275614 9 6 0.009780545 -0.033663942 -0.000108293 10 1 -0.001040076 0.001099843 -0.000532655 11 6 -0.012943792 0.031614785 0.000921641 12 1 0.010844969 -0.015225572 0.001275614 13 1 0.005005649 -0.004113781 0.002167592 14 6 -0.006775336 0.019283743 -0.001226496 15 1 0.001932606 -0.001399097 -0.000567508 16 1 0.003453708 -0.008087376 -0.001929895 ------------------------------------------------------------------- Cartesian Forces: Max 0.033663942 RMS 0.011732211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010766621 RMS 0.004092749 Search for a saddle point. Step number 2 out of a maximum of 91 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 --- -0.08627 0.00114 0.00944 0.01262 0.01676 Eigenvalues --- 0.01799 0.01995 0.02050 0.02330 0.03048 Eigenvalues --- 0.04518 0.04665 0.05957 0.06991 0.07367 Eigenvalues --- 0.07898 0.09206 0.12571 0.12771 0.14129 Eigenvalues --- 0.14465 0.15602 0.16334 0.16944 0.17081 Eigenvalues --- 0.26151 0.30304 0.32351 0.36838 0.37244 Eigenvalues --- 0.38764 0.39135 0.39327 0.39942 0.40156 Eigenvalues --- 0.40327 0.40368 0.44197 0.65065 0.70828 Eigenvalues --- 0.81059 0.90663 Eigenvectors required to have negative eigenvalues: R8 D33 D13 D31 D3 1 -0.35123 0.23566 0.23566 -0.19969 -0.19969 D28 D2 D9 D27 R14 1 0.19882 0.19882 0.18691 0.18691 0.15143 RFO step: Lambda0=4.310626331D-04 Lambda=-1.74735016D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.946 Iteration 1 RMS(Cart)= 0.04092989 RMS(Int)= 0.00395663 Iteration 2 RMS(Cart)= 0.00469255 RMS(Int)= 0.00204546 Iteration 3 RMS(Cart)= 0.00001842 RMS(Int)= 0.00204540 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00204540 ClnCor: largest displacement from symmetrization is 2.73D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03375 0.00030 0.00000 -0.00154 -0.00154 2.03220 R2 2.57461 0.00535 0.00000 0.02489 0.02489 2.59950 R3 2.60098 0.00782 0.00000 0.00698 0.00698 2.60796 R4 2.02393 -0.00045 0.00000 0.00147 0.00147 2.02539 R5 2.02633 0.00019 0.00000 0.00081 0.00081 2.02714 R6 2.02506 -0.00123 0.00000 0.00133 0.00119 2.02626 R7 2.01563 0.00008 0.00000 0.00304 0.00332 2.01895 R8 4.10209 0.00178 0.00000 -0.06942 -0.07032 4.03177 R9 4.37528 0.00507 0.00000 0.08884 0.08891 4.46419 R10 4.47404 0.00241 0.00000 0.12618 0.12645 4.60049 R11 4.37528 0.00507 0.00000 0.08884 0.08891 4.46419 R12 4.47404 0.00241 0.00000 0.12618 0.12645 4.60049 R13 2.03375 0.00030 0.00000 -0.00154 -0.00154 2.03220 R14 2.60098 0.00782 0.00000 0.00698 0.00698 2.60796 R15 2.57461 0.00535 0.00000 0.02489 0.02489 2.59950 R16 2.01563 0.00008 0.00000 0.00304 0.00332 2.01895 R17 2.02506 -0.00123 0.00000 0.00133 0.00119 2.02626 R18 2.02633 0.00019 0.00000 0.00081 0.00081 2.02714 R19 2.02393 -0.00045 0.00000 0.00147 0.00147 2.02539 A1 2.06447 0.00102 0.00000 0.00953 0.00748 2.07195 A2 2.04951 0.00165 0.00000 0.01331 0.01123 2.06074 A3 2.16601 -0.00289 0.00000 -0.03157 -0.03361 2.13240 A4 2.10576 0.00061 0.00000 -0.01612 -0.02200 2.08376 A5 2.11358 -0.00015 0.00000 -0.00628 -0.01215 2.10142 A6 2.04574 -0.00206 0.00000 -0.01395 -0.02033 2.02541 A7 2.09261 -0.00144 0.00000 0.00650 0.00391 2.09652 A8 2.12627 0.00089 0.00000 -0.01654 -0.02041 2.10586 A9 1.70168 0.00854 0.00000 0.03417 0.03397 1.73566 A10 1.52181 0.00796 0.00000 0.03463 0.03517 1.55698 A11 2.05404 -0.00088 0.00000 -0.01034 -0.01409 2.03995 A12 1.67731 -0.00124 0.00000 0.01685 0.01673 1.69404 A13 1.93328 0.00130 0.00000 0.07460 0.07463 2.00791 A14 1.49390 -0.00179 0.00000 -0.07867 -0.07829 1.41561 A15 2.04951 0.00165 0.00000 0.01331 0.01123 2.06074 A16 2.06447 0.00102 0.00000 0.00953 0.00748 2.07195 A17 2.16601 -0.00289 0.00000 -0.03157 -0.03361 2.13240 A18 1.70168 0.00854 0.00000 0.03417 0.03397 1.73566 A19 1.67731 -0.00124 0.00000 0.01685 0.01673 1.69404 A20 1.52181 0.00796 0.00000 0.03463 0.03517 1.55698 A21 1.93328 0.00130 0.00000 0.07460 0.07463 2.00791 A22 2.12627 0.00089 0.00000 -0.01654 -0.02041 2.10586 A23 2.09261 -0.00144 0.00000 0.00650 0.00391 2.09652 A24 2.05404 -0.00088 0.00000 -0.01034 -0.01409 2.03995 A25 1.49390 -0.00179 0.00000 -0.07867 -0.07829 1.41561 A26 2.11358 -0.00015 0.00000 -0.00628 -0.01215 2.10142 A27 2.10576 0.00061 0.00000 -0.01612 -0.02200 2.08376 A28 2.04574 -0.00206 0.00000 -0.01395 -0.02033 2.02541 D1 -3.02957 0.00609 0.00000 0.08784 0.08689 -2.94268 D2 -0.09697 -0.00326 0.00000 -0.12104 -0.11983 -0.21680 D3 0.20018 0.00905 0.00000 0.20722 0.20601 0.40618 D4 3.13279 -0.00031 0.00000 -0.00166 -0.00072 3.13207 D5 0.07973 0.00600 0.00000 0.07249 0.07253 0.15226 D6 3.06431 -0.00494 0.00000 -0.08328 -0.08299 2.98132 D7 -1.69179 0.00259 0.00000 0.03000 0.03027 -1.66152 D8 -1.25025 0.00199 0.00000 0.02505 0.02436 -1.22589 D9 3.13386 0.00304 0.00000 -0.04609 -0.04601 3.08785 D10 -0.16475 -0.00790 0.00000 -0.20186 -0.20153 -0.36628 D11 1.36234 -0.00037 0.00000 -0.08859 -0.08827 1.27407 D12 1.80388 -0.00097 0.00000 -0.09354 -0.09418 1.70970 D13 2.02627 0.01077 0.00000 0.08490 0.08413 2.11040 D14 -1.26902 0.00001 0.00000 -0.06610 -0.06494 -1.33396 D15 0.28084 -0.00074 0.00000 -0.00313 -0.00346 0.27737 D16 -0.91964 -0.00055 0.00000 0.01511 0.01361 -0.90604 D17 -3.03694 -0.00055 0.00000 -0.00228 -0.00232 -3.03926 D18 -3.03694 -0.00055 0.00000 -0.00228 -0.00232 -3.03926 D19 1.12896 -0.00054 0.00000 -0.01968 -0.01825 1.11071 D20 -1.69179 0.00259 0.00000 0.03000 0.03027 -1.66152 D21 -1.25025 0.00199 0.00000 0.02505 0.02436 -1.22589 D22 3.06431 -0.00494 0.00000 -0.08328 -0.08299 2.98132 D23 0.07973 0.00600 0.00000 0.07249 0.07253 0.15226 D24 1.36234 -0.00037 0.00000 -0.08859 -0.08827 1.27407 D25 1.80388 -0.00097 0.00000 -0.09354 -0.09418 1.70970 D26 -0.16475 -0.00790 0.00000 -0.20186 -0.20153 -0.36628 D27 3.13386 0.00304 0.00000 -0.04609 -0.04601 3.08785 D28 -0.09697 -0.00326 0.00000 -0.12104 -0.11983 -0.21680 D29 -3.02957 0.00609 0.00000 0.08784 0.08689 -2.94268 D30 3.13279 -0.00031 0.00000 -0.00166 -0.00072 3.13207 D31 0.20018 0.00905 0.00000 0.20722 0.20601 0.40618 D32 0.28084 -0.00074 0.00000 -0.00313 -0.00346 0.27737 D33 2.02627 0.01077 0.00000 0.08490 0.08413 2.11040 D34 -1.26902 0.00001 0.00000 -0.06610 -0.06494 -1.33396 Item Value Threshold Converged? Maximum Force 0.010767 0.000450 NO RMS Force 0.004093 0.000300 NO Maximum Displacement 0.130665 0.001800 NO RMS Displacement 0.039431 0.001200 NO Predicted change in Energy=-1.187754D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066879 1.422341 -0.016449 2 1 0 0.988211 1.976521 -0.039005 3 6 0 -0.464296 0.974646 -1.203751 4 1 0 -1.463037 0.586062 -1.219829 5 1 0 -0.084887 1.337422 -2.139250 6 6 0 -0.400391 0.988768 1.207591 7 1 0 0.070166 1.321526 2.111785 8 1 0 -1.376828 0.564884 1.298908 9 6 0 -0.066879 -1.422341 -0.016449 10 1 0 -0.988211 -1.976521 -0.039005 11 6 0 0.400391 -0.988768 1.207591 12 1 0 1.376828 -0.564884 1.298908 13 1 0 -0.070166 -1.321526 2.111785 14 6 0 0.464296 -0.974646 -1.203751 15 1 0 0.084887 -1.337422 -2.139250 16 1 0 1.463037 -0.586062 -1.219829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075396 0.000000 3 C 1.375596 2.114276 0.000000 4 H 2.118520 3.055542 1.071793 0.000000 5 H 2.129912 2.443566 1.072714 1.819114 0.000000 6 C 1.380073 2.111368 2.412231 2.680253 3.379711 7 H 2.130623 2.428522 3.376204 3.740490 4.253891 8 H 2.132999 3.062048 2.695166 2.520301 3.753246 9 C 2.847824 3.558930 2.704288 2.725998 3.481795 10 H 3.558930 4.419591 3.215666 2.861230 4.026070 11 C 2.724510 3.269935 3.227577 3.441631 4.104632 12 H 2.719410 2.898236 3.467447 3.966553 4.192410 13 H 3.475193 4.077153 4.052225 4.083948 5.014131 14 C 2.704288 3.215666 2.159172 2.480057 2.553903 15 H 3.481795 4.026070 2.553903 2.634615 2.680226 16 H 2.725998 2.861230 2.480057 3.152108 2.634615 6 7 8 9 10 6 C 0.000000 7 H 1.072249 0.000000 8 H 1.068384 1.824025 0.000000 9 C 2.724510 3.475193 2.719410 0.000000 10 H 3.269935 4.077153 2.898236 1.075396 0.000000 11 C 2.133519 2.502814 2.362347 1.380073 2.111368 12 H 2.362347 2.434477 2.976407 2.132999 3.062048 13 H 2.502814 2.646776 2.434477 2.130623 2.428522 14 C 3.227577 4.052225 3.467447 1.375596 2.114276 15 H 4.104632 5.014131 4.192410 2.129912 2.443566 16 H 3.441631 4.083948 3.966553 2.118520 3.055542 11 12 13 14 15 11 C 0.000000 12 H 1.068384 0.000000 13 H 1.072249 1.824025 0.000000 14 C 2.412231 2.695166 3.376204 0.000000 15 H 3.379711 3.753246 4.253891 1.072714 0.000000 16 H 2.680253 2.520301 3.740490 1.071793 1.819114 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261135 1.399762 0.013708 2 1 0 -1.249711 1.822476 0.036264 3 6 0 0.326372 1.029071 1.201010 4 1 0 1.368937 0.780998 1.217088 5 1 0 -0.099166 1.336439 2.136509 6 6 0 0.261135 1.034304 -1.210332 7 1 0 -0.250578 1.299448 -2.114526 8 1 0 1.286443 0.748207 -1.301649 9 6 0 0.261135 -1.399762 0.013708 10 1 0 1.249711 -1.822476 0.036264 11 6 0 -0.261135 -1.034304 -1.210332 12 1 0 -1.286443 -0.748207 -1.301649 13 1 0 0.250578 -1.299448 -2.114526 14 6 0 -0.326372 -1.029071 1.201010 15 1 0 0.099166 -1.336439 2.136509 16 1 0 -1.368937 -0.780998 1.217088 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5759969 3.8753691 2.4208507 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4500292339 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.22D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 0.000000 0.003295 Ang= 0.38 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612741551 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0015 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 -0.006923457 0.016779962 0.006284053 2 1 0.000828734 -0.000809898 -0.000588830 3 6 0.007544287 -0.013088741 -0.001076274 4 1 -0.001173765 0.002077638 -0.002035255 5 1 -0.000928850 0.001022959 -0.000888647 6 6 0.008331610 -0.015155337 -0.004815665 7 1 -0.003333123 0.003202516 0.001571414 8 1 -0.005918345 0.008615321 0.001549204 9 6 0.006923457 -0.016779962 0.006284053 10 1 -0.000828734 0.000809898 -0.000588830 11 6 -0.008331610 0.015155337 -0.004815665 12 1 0.005918345 -0.008615321 0.001549204 13 1 0.003333123 -0.003202516 0.001571414 14 6 -0.007544287 0.013088741 -0.001076274 15 1 0.000928850 -0.001022959 -0.000888647 16 1 0.001173765 -0.002077638 -0.002035255 ------------------------------------------------------------------- Cartesian Forces: Max 0.016779962 RMS 0.006678266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006040661 RMS 0.002333342 Search for a saddle point. Step number 3 out of a maximum of 91 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 --- -0.08690 0.00051 0.00943 0.01287 0.01674 Eigenvalues --- 0.01674 0.01809 0.01979 0.02224 0.03030 Eigenvalues --- 0.04439 0.04609 0.05880 0.06882 0.07282 Eigenvalues --- 0.07736 0.09083 0.12543 0.12768 0.14013 Eigenvalues --- 0.14390 0.15367 0.16158 0.16791 0.16967 Eigenvalues --- 0.26118 0.30183 0.32192 0.36815 0.37235 Eigenvalues --- 0.38750 0.39052 0.39326 0.39941 0.40118 Eigenvalues --- 0.40327 0.40363 0.44149 0.65053 0.70783 Eigenvalues --- 0.81042 0.90312 Eigenvectors required to have negative eigenvalues: R8 D33 D13 D31 D3 1 -0.34276 0.22787 0.22787 -0.21153 -0.21153 D28 D2 D27 D9 R14 1 0.20289 0.20289 0.18844 0.18844 0.15156 RFO step: Lambda0=1.774292724D-04 Lambda=-1.05510836D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.05245427 RMS(Int)= 0.00205735 Iteration 2 RMS(Cart)= 0.00239287 RMS(Int)= 0.00097868 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.00097868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097868 ClnCor: largest displacement from symmetrization is 4.62D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03220 0.00030 0.00000 -0.00069 -0.00069 2.03151 R2 2.59950 0.00460 0.00000 0.01763 0.01763 2.61713 R3 2.60796 0.00015 0.00000 0.00116 0.00116 2.60912 R4 2.02539 0.00037 0.00000 0.00082 0.00082 2.02622 R5 2.02714 0.00079 0.00000 0.00375 0.00375 2.03088 R6 2.02626 0.00087 0.00000 0.00083 0.00035 2.02661 R7 2.01895 0.00122 0.00000 0.00470 0.00527 2.02422 R8 4.03177 -0.00406 0.00000 -0.09566 -0.09649 3.93528 R9 4.46419 0.00037 0.00000 0.04917 0.04896 4.51315 R10 4.60049 0.00314 0.00000 0.14025 0.14075 4.74124 R11 4.46419 0.00037 0.00000 0.04917 0.04896 4.51315 R12 4.60049 0.00314 0.00000 0.14025 0.14075 4.74124 R13 2.03220 0.00030 0.00000 -0.00069 -0.00069 2.03151 R14 2.60796 0.00015 0.00000 0.00116 0.00116 2.60912 R15 2.59950 0.00460 0.00000 0.01763 0.01763 2.61713 R16 2.01895 0.00122 0.00000 0.00470 0.00527 2.02422 R17 2.02626 0.00087 0.00000 0.00083 0.00035 2.02661 R18 2.02714 0.00079 0.00000 0.00375 0.00375 2.03088 R19 2.02539 0.00037 0.00000 0.00082 0.00082 2.02622 A1 2.07195 -0.00170 0.00000 -0.00233 -0.00331 2.06864 A2 2.06074 -0.00008 0.00000 0.01212 0.01101 2.07176 A3 2.13240 0.00107 0.00000 -0.02440 -0.02542 2.10698 A4 2.08376 0.00152 0.00000 0.00187 0.00037 2.08413 A5 2.10142 -0.00070 0.00000 -0.01474 -0.01623 2.08519 A6 2.02541 -0.00176 0.00000 -0.02508 -0.02679 1.99862 A7 2.09652 -0.00151 0.00000 -0.00034 -0.00201 2.09451 A8 2.10586 0.00253 0.00000 -0.00372 -0.00591 2.09995 A9 1.73566 -0.00145 0.00000 0.01545 0.01453 1.75019 A10 1.55698 -0.00202 0.00000 -0.01186 -0.01151 1.54547 A11 2.03995 -0.00160 0.00000 -0.02945 -0.03234 2.00761 A12 1.69404 0.00164 0.00000 0.02148 0.02170 1.71574 A13 2.00791 0.00206 0.00000 0.07366 0.07313 2.08104 A14 1.41561 -0.00185 0.00000 -0.09163 -0.09108 1.32452 A15 2.06074 -0.00008 0.00000 0.01212 0.01101 2.07176 A16 2.07195 -0.00170 0.00000 -0.00233 -0.00331 2.06864 A17 2.13240 0.00107 0.00000 -0.02440 -0.02542 2.10698 A18 1.73566 -0.00145 0.00000 0.01545 0.01453 1.75019 A19 1.69404 0.00164 0.00000 0.02148 0.02170 1.71574 A20 1.55698 -0.00202 0.00000 -0.01186 -0.01151 1.54547 A21 2.00791 0.00206 0.00000 0.07366 0.07313 2.08104 A22 2.10586 0.00253 0.00000 -0.00372 -0.00591 2.09995 A23 2.09652 -0.00151 0.00000 -0.00034 -0.00201 2.09451 A24 2.03995 -0.00160 0.00000 -0.02945 -0.03234 2.00761 A25 1.41561 -0.00185 0.00000 -0.09163 -0.09108 1.32452 A26 2.10142 -0.00070 0.00000 -0.01474 -0.01623 2.08519 A27 2.08376 0.00152 0.00000 0.00187 0.00037 2.08413 A28 2.02541 -0.00176 0.00000 -0.02508 -0.02679 1.99862 D1 -2.94268 0.00005 0.00000 0.05776 0.05767 -2.88501 D2 -0.21680 -0.00293 0.00000 -0.05154 -0.05092 -0.26772 D3 0.40618 0.00412 0.00000 0.13895 0.13833 0.54451 D4 3.13207 0.00113 0.00000 0.02965 0.02974 -3.12138 D5 0.15226 0.00063 0.00000 0.07642 0.07662 0.22888 D6 2.98132 -0.00182 0.00000 -0.05350 -0.05342 2.92790 D7 -1.66152 0.00007 0.00000 0.04091 0.04181 -1.61971 D8 -1.22589 0.00010 0.00000 0.02606 0.02514 -1.20075 D9 3.08785 -0.00359 0.00000 -0.00588 -0.00581 3.08204 D10 -0.36628 -0.00604 0.00000 -0.13580 -0.13584 -0.50212 D11 1.27407 -0.00415 0.00000 -0.04138 -0.04062 1.23345 D12 1.70970 -0.00412 0.00000 -0.05623 -0.05729 1.65241 D13 2.11040 -0.00044 0.00000 0.07535 0.07503 2.18543 D14 -1.33396 -0.00283 0.00000 -0.04564 -0.04388 -1.37784 D15 0.27737 -0.00091 0.00000 0.03905 0.03919 0.31656 D16 -0.90604 -0.00421 0.00000 -0.07575 -0.07662 -0.98265 D17 -3.03926 -0.00272 0.00000 -0.08518 -0.08477 -3.12402 D18 -3.03926 -0.00272 0.00000 -0.08518 -0.08477 -3.12402 D19 1.11071 -0.00122 0.00000 -0.09462 -0.09292 1.01779 D20 -1.66152 0.00007 0.00000 0.04091 0.04181 -1.61971 D21 -1.22589 0.00010 0.00000 0.02606 0.02514 -1.20075 D22 2.98132 -0.00182 0.00000 -0.05350 -0.05342 2.92790 D23 0.15226 0.00063 0.00000 0.07642 0.07662 0.22888 D24 1.27407 -0.00415 0.00000 -0.04138 -0.04062 1.23345 D25 1.70970 -0.00412 0.00000 -0.05623 -0.05729 1.65241 D26 -0.36628 -0.00604 0.00000 -0.13580 -0.13584 -0.50212 D27 3.08785 -0.00359 0.00000 -0.00588 -0.00581 3.08204 D28 -0.21680 -0.00293 0.00000 -0.05154 -0.05092 -0.26772 D29 -2.94268 0.00005 0.00000 0.05776 0.05767 -2.88501 D30 3.13207 0.00113 0.00000 0.02965 0.02974 -3.12138 D31 0.40618 0.00412 0.00000 0.13895 0.13833 0.54451 D32 0.27737 -0.00091 0.00000 0.03905 0.03919 0.31656 D33 2.11040 -0.00044 0.00000 0.07535 0.07503 2.18543 D34 -1.33396 -0.00283 0.00000 -0.04564 -0.04388 -1.37784 Item Value Threshold Converged? Maximum Force 0.006041 0.000450 NO RMS Force 0.002333 0.000300 NO Maximum Displacement 0.161918 0.001800 NO RMS Displacement 0.053716 0.001200 NO Predicted change in Energy=-6.189528D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063962 1.436878 0.002574 2 1 0 0.982888 1.994774 0.006246 3 6 0 -0.404990 0.942874 -1.203272 4 1 0 -1.417550 0.597051 -1.272571 5 1 0 0.000797 1.321614 -2.123525 6 6 0 -0.422092 0.951840 1.200398 7 1 0 -0.012243 1.303028 2.127118 8 1 0 -1.419822 0.567108 1.263032 9 6 0 -0.063962 -1.436878 0.002574 10 1 0 -0.982888 -1.994774 0.006246 11 6 0 0.422092 -0.951840 1.200398 12 1 0 1.419822 -0.567108 1.263032 13 1 0 0.012243 -1.303028 2.127118 14 6 0 0.404990 -0.942874 -1.203272 15 1 0 -0.000797 -1.321614 -2.123525 16 1 0 1.417550 -0.597051 -1.272571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075029 0.000000 3 C 1.384926 2.120291 0.000000 4 H 2.127482 3.057958 1.072228 0.000000 5 H 2.130157 2.439994 1.074696 1.805774 0.000000 6 C 1.380686 2.118415 2.403748 2.689310 3.371058 7 H 2.130120 2.442723 3.372752 3.745821 4.250703 8 H 2.132339 3.064434 2.693277 2.535781 3.749160 9 C 2.876601 3.587776 2.689532 2.755913 3.483355 10 H 3.587776 4.447557 3.229036 2.922645 4.062264 11 C 2.696110 3.228471 3.170432 3.449481 4.049018 12 H 2.728199 2.886808 3.419450 3.979350 4.129125 13 H 3.467484 4.039276 4.038522 4.148794 4.995682 14 C 2.689532 3.229036 2.052344 2.387011 2.477528 15 H 3.483355 4.062264 2.477528 2.532308 2.643228 16 H 2.755913 2.922645 2.387011 3.076307 2.532308 6 7 8 9 10 6 C 0.000000 7 H 1.072436 0.000000 8 H 1.071171 1.808177 0.000000 9 C 2.696110 3.467484 2.728199 0.000000 10 H 3.228471 4.039276 2.886808 1.075029 0.000000 11 C 2.082461 2.476264 2.388258 1.380686 2.118415 12 H 2.388258 2.508957 3.057782 2.132339 3.064434 13 H 2.476264 2.606171 2.508957 2.130120 2.442723 14 C 3.170432 4.038522 3.419450 1.384926 2.120291 15 H 4.049018 4.995682 4.129125 2.130157 2.439994 16 H 3.449481 4.148794 3.979350 2.127482 3.057958 11 12 13 14 15 11 C 0.000000 12 H 1.071171 0.000000 13 H 1.072436 1.808177 0.000000 14 C 2.403748 2.693277 3.372752 0.000000 15 H 3.371058 3.749160 4.250703 1.074696 0.000000 16 H 2.689310 2.535781 3.745821 1.072228 1.805774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.267143 1.413274 -0.002639 2 1 0 -1.255918 1.835174 -0.006311 3 6 0 0.267143 0.990789 1.203207 4 1 0 1.318520 0.792100 1.272506 5 1 0 -0.188266 1.308136 2.123460 6 6 0 0.282800 1.002090 -1.200464 7 1 0 -0.172722 1.291588 -2.127183 8 1 0 1.325017 0.762782 -1.263097 9 6 0 0.267143 -1.413274 -0.002639 10 1 0 1.255918 -1.835174 -0.006311 11 6 0 -0.282800 -1.002090 -1.200464 12 1 0 -1.325017 -0.762782 -1.263097 13 1 0 0.172722 -1.291588 -2.127183 14 6 0 -0.267143 -0.990789 1.203207 15 1 0 0.188266 -1.308136 2.123460 16 1 0 -1.318520 -0.792100 1.272506 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6091423 3.9689533 2.4565411 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4995657332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.53D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002555 Ang= -0.29 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618102474 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0015 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 -0.004926699 0.005752370 0.005263933 2 1 0.000718678 -0.000608344 0.000337454 3 6 0.002450657 -0.010686806 -0.004658641 4 1 -0.001950368 0.002936069 -0.000257752 5 1 -0.000633928 0.000841077 -0.000472938 6 6 0.003905352 -0.003104735 -0.001575849 7 1 -0.000810202 0.002465173 0.001559074 8 1 -0.002353048 0.003681420 -0.000195281 9 6 0.004926699 -0.005752370 0.005263933 10 1 -0.000718678 0.000608344 0.000337454 11 6 -0.003905352 0.003104735 -0.001575849 12 1 0.002353048 -0.003681420 -0.000195281 13 1 0.000810202 -0.002465173 0.001559074 14 6 -0.002450657 0.010686806 -0.004658641 15 1 0.000633928 -0.000841077 -0.000472938 16 1 0.001950368 -0.002936069 -0.000257752 ------------------------------------------------------------------- Cartesian Forces: Max 0.010686806 RMS 0.003520644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007202386 RMS 0.002038719 Search for a saddle point. Step number 4 out of a maximum of 91 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 --- -0.08480 0.00453 0.00941 0.01216 0.01536 Eigenvalues --- 0.01672 0.01955 0.01957 0.02246 0.03012 Eigenvalues --- 0.04370 0.04587 0.05821 0.06740 0.07180 Eigenvalues --- 0.07568 0.08941 0.12572 0.12761 0.13861 Eigenvalues --- 0.14293 0.15082 0.15971 0.16633 0.17062 Eigenvalues --- 0.26076 0.30249 0.31900 0.36834 0.37189 Eigenvalues --- 0.38758 0.39024 0.39325 0.39941 0.40104 Eigenvalues --- 0.40327 0.40368 0.44156 0.65039 0.70804 Eigenvalues --- 0.81020 0.89820 Eigenvectors required to have negative eigenvalues: R8 D31 D3 D28 D2 1 -0.31583 -0.25173 -0.25173 0.21434 0.21434 D33 D13 D27 D9 D24 1 0.20336 0.20336 0.18627 0.18627 0.15667 RFO step: Lambda0=1.272777533D-03 Lambda=-3.23268865D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02592180 RMS(Int)= 0.00186955 Iteration 2 RMS(Cart)= 0.00197042 RMS(Int)= 0.00134844 Iteration 3 RMS(Cart)= 0.00000537 RMS(Int)= 0.00134844 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00134844 ClnCor: largest displacement from symmetrization is 8.39D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03151 0.00030 0.00000 0.00139 0.00139 2.03290 R2 2.61713 0.00720 0.00000 0.00294 0.00294 2.62007 R3 2.60912 -0.00233 0.00000 0.01655 0.01655 2.62566 R4 2.02622 0.00091 0.00000 0.00410 0.00410 2.03031 R5 2.03088 0.00046 0.00000 0.00263 0.00263 2.03351 R6 2.02661 0.00212 0.00000 0.00523 0.00522 2.03183 R7 2.02422 -0.00075 0.00000 0.00154 0.00189 2.02611 R8 3.93528 -0.00280 0.00000 -0.15889 -0.15920 3.77608 R9 4.51315 0.00086 0.00000 -0.01006 -0.01095 4.50220 R10 4.74124 0.00199 0.00000 0.03886 0.03967 4.78091 R11 4.51315 0.00086 0.00000 -0.01006 -0.01095 4.50220 R12 4.74124 0.00199 0.00000 0.03886 0.03967 4.78091 R13 2.03151 0.00030 0.00000 0.00139 0.00139 2.03290 R14 2.60912 -0.00233 0.00000 0.01655 0.01655 2.62566 R15 2.61713 0.00720 0.00000 0.00294 0.00294 2.62007 R16 2.02422 -0.00075 0.00000 0.00154 0.00189 2.02611 R17 2.02661 0.00212 0.00000 0.00523 0.00522 2.03183 R18 2.03088 0.00046 0.00000 0.00263 0.00263 2.03351 R19 2.02622 0.00091 0.00000 0.00410 0.00410 2.03031 A1 2.06864 0.00160 0.00000 -0.00178 -0.00239 2.06624 A2 2.07176 0.00058 0.00000 -0.01367 -0.01417 2.05758 A3 2.10698 -0.00269 0.00000 0.00020 -0.00034 2.10665 A4 2.08413 -0.00161 0.00000 -0.00587 -0.00601 2.07813 A5 2.08519 0.00005 0.00000 -0.00247 -0.00261 2.08258 A6 1.99862 -0.00021 0.00000 -0.00567 -0.00583 1.99279 A7 2.09451 0.00276 0.00000 -0.02799 -0.03145 2.06306 A8 2.09995 -0.00128 0.00000 -0.02084 -0.02560 2.07436 A9 1.75019 -0.00305 0.00000 0.03563 0.03619 1.78638 A10 1.54547 -0.00126 0.00000 0.04675 0.04753 1.59300 A11 2.00761 -0.00134 0.00000 -0.01547 -0.02025 1.98736 A12 1.71574 0.00059 0.00000 0.04263 0.04253 1.75827 A13 2.08104 0.00166 0.00000 0.07171 0.07116 2.15220 A14 1.32452 -0.00102 0.00000 -0.05246 -0.05319 1.27134 A15 2.07176 0.00058 0.00000 -0.01367 -0.01417 2.05758 A16 2.06864 0.00160 0.00000 -0.00178 -0.00239 2.06624 A17 2.10698 -0.00269 0.00000 0.00020 -0.00034 2.10665 A18 1.75019 -0.00305 0.00000 0.03563 0.03619 1.78638 A19 1.71574 0.00059 0.00000 0.04263 0.04253 1.75827 A20 1.54547 -0.00126 0.00000 0.04675 0.04753 1.59300 A21 2.08104 0.00166 0.00000 0.07171 0.07116 2.15220 A22 2.09995 -0.00128 0.00000 -0.02084 -0.02560 2.07436 A23 2.09451 0.00276 0.00000 -0.02799 -0.03145 2.06306 A24 2.00761 -0.00134 0.00000 -0.01547 -0.02025 1.98736 A25 1.32452 -0.00102 0.00000 -0.05246 -0.05319 1.27134 A26 2.08519 0.00005 0.00000 -0.00247 -0.00261 2.08258 A27 2.08413 -0.00161 0.00000 -0.00587 -0.00601 2.07813 A28 1.99862 -0.00021 0.00000 -0.00567 -0.00583 1.99279 D1 -2.88501 0.00195 0.00000 -0.00612 -0.00625 -2.89126 D2 -0.26772 -0.00184 0.00000 -0.03727 -0.03734 -0.30505 D3 0.54451 0.00386 0.00000 0.05597 0.05603 0.60055 D4 -3.12138 0.00007 0.00000 0.02482 0.02495 -3.09643 D5 0.22888 0.00024 0.00000 0.09682 0.09529 0.32418 D6 2.92790 0.00027 0.00000 -0.07309 -0.07209 2.85581 D7 -1.61971 0.00053 0.00000 0.03199 0.03261 -1.58710 D8 -1.20075 0.00096 0.00000 0.03838 0.03793 -1.16283 D9 3.08204 -0.00151 0.00000 0.03655 0.03520 3.11724 D10 -0.50212 -0.00148 0.00000 -0.13337 -0.13219 -0.63431 D11 1.23345 -0.00121 0.00000 -0.02828 -0.02749 1.20597 D12 1.65241 -0.00079 0.00000 -0.02190 -0.02217 1.63024 D13 2.18543 -0.00252 0.00000 0.07368 0.07271 2.25814 D14 -1.37784 -0.00149 0.00000 -0.09117 -0.09041 -1.46825 D15 0.31656 -0.00108 0.00000 -0.03149 -0.03246 0.28410 D16 -0.98265 0.00474 0.00000 0.03245 0.03115 -0.95150 D17 -3.12402 0.00253 0.00000 0.03853 0.03841 -3.08561 D18 -3.12402 0.00253 0.00000 0.03853 0.03841 -3.08561 D19 1.01779 0.00032 0.00000 0.04460 0.04567 1.06346 D20 -1.61971 0.00053 0.00000 0.03199 0.03261 -1.58710 D21 -1.20075 0.00096 0.00000 0.03838 0.03793 -1.16283 D22 2.92790 0.00027 0.00000 -0.07309 -0.07209 2.85581 D23 0.22888 0.00024 0.00000 0.09682 0.09529 0.32418 D24 1.23345 -0.00121 0.00000 -0.02828 -0.02749 1.20597 D25 1.65241 -0.00079 0.00000 -0.02190 -0.02217 1.63024 D26 -0.50212 -0.00148 0.00000 -0.13337 -0.13219 -0.63431 D27 3.08204 -0.00151 0.00000 0.03655 0.03520 3.11724 D28 -0.26772 -0.00184 0.00000 -0.03727 -0.03734 -0.30505 D29 -2.88501 0.00195 0.00000 -0.00612 -0.00625 -2.89126 D30 -3.12138 0.00007 0.00000 0.02482 0.02495 -3.09643 D31 0.54451 0.00386 0.00000 0.05597 0.05603 0.60055 D32 0.31656 -0.00108 0.00000 -0.03149 -0.03246 0.28410 D33 2.18543 -0.00252 0.00000 0.07368 0.07271 2.25814 D34 -1.37784 -0.00149 0.00000 -0.09117 -0.09041 -1.46825 Item Value Threshold Converged? Maximum Force 0.007202 0.000450 NO RMS Force 0.002039 0.000300 NO Maximum Displacement 0.080688 0.001800 NO RMS Displacement 0.026321 0.001200 NO Predicted change in Energy=-1.230827D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047146 1.436908 -0.001410 2 1 0 0.976009 1.979572 -0.000039 3 6 0 -0.424714 0.940901 -1.207089 4 1 0 -1.443839 0.606809 -1.271066 5 1 0 -0.030706 1.332848 -2.128558 6 6 0 -0.402232 0.914565 1.205140 7 1 0 0.007373 1.313627 2.115648 8 1 0 -1.426884 0.609806 1.287374 9 6 0 -0.047146 -1.436908 -0.001410 10 1 0 -0.976009 -1.979572 -0.000039 11 6 0 0.402232 -0.914565 1.205140 12 1 0 1.426884 -0.609806 1.287374 13 1 0 -0.007373 -1.313627 2.115648 14 6 0 0.424714 -0.940901 -1.207089 15 1 0 0.030706 -1.332848 -2.128558 16 1 0 1.443839 -0.606809 -1.271066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075766 0.000000 3 C 1.386483 2.120809 0.000000 4 H 2.126999 3.058701 1.074396 0.000000 5 H 2.131114 2.441786 1.076089 1.805373 0.000000 6 C 1.389441 2.118076 2.412478 2.703934 3.380316 7 H 2.121017 2.420303 3.371380 3.751725 4.244420 8 H 2.125517 3.050833 2.708563 2.558498 3.760411 9 C 2.875362 3.566396 2.692619 2.782006 3.492359 10 H 3.566396 4.414203 3.207812 2.919545 4.049236 11 C 2.666697 3.187115 3.153640 3.442986 4.043741 12 H 2.784543 2.926704 3.472096 4.033214 4.191307 13 H 3.471361 4.035880 4.037035 4.149860 5.001765 14 C 2.692619 3.207812 2.064632 2.427136 2.495285 15 H 3.492359 4.049236 2.495285 2.582991 2.666403 16 H 2.782006 2.919545 2.427136 3.132340 2.582991 6 7 8 9 10 6 C 0.000000 7 H 1.075198 0.000000 8 H 1.072171 1.799581 0.000000 9 C 2.666697 3.471361 2.784543 0.000000 10 H 3.187115 4.035880 2.926704 1.075766 0.000000 11 C 1.998218 2.439216 2.382463 1.389441 2.118076 12 H 2.382463 2.529949 3.103456 2.125517 3.050833 13 H 2.439216 2.627295 2.529949 2.121017 2.420303 14 C 3.153640 4.037035 3.472096 1.386483 2.120809 15 H 4.043741 5.001765 4.191307 2.131114 2.441786 16 H 3.442986 4.149860 4.033214 2.126999 3.058701 11 12 13 14 15 11 C 0.000000 12 H 1.072171 0.000000 13 H 1.075198 1.799581 0.000000 14 C 2.412478 2.708563 3.371380 0.000000 15 H 3.380316 3.760411 4.244420 1.076089 0.000000 16 H 2.703934 2.558498 3.751725 1.074396 1.805373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261166 1.413760 0.000680 2 1 0 -1.260643 1.811650 -0.000692 3 6 0 0.279464 0.993769 1.206359 4 1 0 1.337049 0.815590 1.270336 5 1 0 -0.168650 1.322492 2.127827 6 6 0 0.261166 0.964371 -1.205871 7 1 0 -0.203431 1.297800 -2.116378 8 1 0 1.319836 0.816022 -1.288104 9 6 0 0.261166 -1.413760 0.000680 10 1 0 1.260643 -1.811650 -0.000692 11 6 0 -0.261166 -0.964371 -1.205871 12 1 0 -1.319836 -0.816022 -1.288104 13 1 0 0.203431 -1.297800 -2.116378 14 6 0 -0.279464 -0.993769 1.206359 15 1 0 0.168650 -1.322492 2.127827 16 1 0 -1.337049 -0.815590 1.270336 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5896986 4.0167739 2.4669352 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6281363302 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.92D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001119 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619514982 A.U. after 11 cycles NFock= 11 Conv=0.94D-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 -0.000039992 0.000815233 -0.010089566 2 1 0.000004929 0.000172612 -0.000682215 3 6 0.001053623 0.006309787 0.004449036 4 1 0.000943923 -0.001105078 -0.000144250 5 1 0.000235391 -0.000738903 0.000213668 6 6 0.002122525 -0.006537745 0.004813637 7 1 -0.000589286 0.000067884 0.001276068 8 1 -0.001891896 -0.000047711 0.000163623 9 6 0.000039992 -0.000815233 -0.010089566 10 1 -0.000004929 -0.000172612 -0.000682215 11 6 -0.002122525 0.006537745 0.004813637 12 1 0.001891896 0.000047711 0.000163623 13 1 0.000589286 -0.000067884 0.001276068 14 6 -0.001053623 -0.006309787 0.004449036 15 1 -0.000235391 0.000738903 0.000213668 16 1 -0.000943923 0.001105078 -0.000144250 ------------------------------------------------------------------- Cartesian Forces: Max 0.010089566 RMS 0.003178477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008191285 RMS 0.001987896 Search for a saddle point. Step number 5 out of a maximum of 91 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 --- -0.10311 0.00493 0.00939 0.01301 0.01670 Eigenvalues --- 0.01908 0.01914 0.02177 0.02250 0.02999 Eigenvalues --- 0.04341 0.04567 0.05818 0.06588 0.07053 Eigenvalues --- 0.07299 0.08731 0.12569 0.12752 0.13664 Eigenvalues --- 0.14181 0.14778 0.15833 0.16513 0.16903 Eigenvalues --- 0.26033 0.30392 0.31568 0.36716 0.37129 Eigenvalues --- 0.38788 0.39077 0.39325 0.39940 0.40098 Eigenvalues --- 0.40327 0.40371 0.44039 0.65026 0.70791 Eigenvalues --- 0.80994 0.89057 Eigenvectors required to have negative eigenvalues: R8 D33 D13 D31 D3 1 -0.34938 0.22571 0.22571 -0.20500 -0.20500 D27 D9 D28 D2 R14 1 0.18092 0.18092 0.17761 0.17761 0.16227 RFO step: Lambda0=1.069628748D-03 Lambda=-6.40125519D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01189472 RMS(Int)= 0.00013044 Iteration 2 RMS(Cart)= 0.00013030 RMS(Int)= 0.00007627 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007627 ClnCor: largest displacement from symmetrization is 8.90D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03290 0.00009 0.00000 0.00017 0.00017 2.03307 R2 2.62007 -0.00629 0.00000 0.00315 0.00315 2.62322 R3 2.62566 0.00819 0.00000 -0.00152 -0.00152 2.62415 R4 2.03031 -0.00054 0.00000 -0.00069 -0.00069 2.02963 R5 2.03351 -0.00037 0.00000 -0.00081 -0.00081 2.03270 R6 2.03183 0.00033 0.00000 0.00204 0.00205 2.03388 R7 2.02611 0.00230 0.00000 0.00431 0.00435 2.03046 R8 3.77608 0.00004 0.00000 0.05155 0.05162 3.82770 R9 4.50220 -0.00037 0.00000 0.02086 0.02076 4.52296 R10 4.78091 -0.00030 0.00000 0.02461 0.02466 4.80557 R11 4.50220 -0.00037 0.00000 0.02086 0.02076 4.52296 R12 4.78091 -0.00030 0.00000 0.02461 0.02466 4.80557 R13 2.03290 0.00009 0.00000 0.00017 0.00017 2.03307 R14 2.62566 0.00819 0.00000 -0.00152 -0.00152 2.62415 R15 2.62007 -0.00629 0.00000 0.00315 0.00315 2.62322 R16 2.02611 0.00230 0.00000 0.00431 0.00435 2.03046 R17 2.03183 0.00033 0.00000 0.00204 0.00205 2.03388 R18 2.03351 -0.00037 0.00000 -0.00081 -0.00081 2.03270 R19 2.03031 -0.00054 0.00000 -0.00069 -0.00069 2.02963 A1 2.06624 -0.00206 0.00000 -0.00356 -0.00356 2.06268 A2 2.05758 -0.00060 0.00000 0.00675 0.00675 2.06433 A3 2.10665 0.00292 0.00000 -0.00283 -0.00283 2.10381 A4 2.07813 0.00091 0.00000 -0.00416 -0.00429 2.07384 A5 2.08258 0.00024 0.00000 -0.00427 -0.00440 2.07818 A6 1.99279 -0.00020 0.00000 -0.00618 -0.00633 1.98647 A7 2.06306 -0.00148 0.00000 0.01676 0.01671 2.07976 A8 2.07436 0.00000 0.00000 -0.00149 -0.00176 2.07260 A9 1.78638 0.00271 0.00000 -0.00749 -0.00749 1.77889 A10 1.59300 0.00155 0.00000 -0.00910 -0.00911 1.58389 A11 1.98736 0.00044 0.00000 0.00112 0.00100 1.98836 A12 1.75827 0.00001 0.00000 -0.00489 -0.00492 1.75335 A13 2.15220 -0.00024 0.00000 -0.01533 -0.01543 2.13677 A14 1.27134 0.00010 0.00000 0.00835 0.00832 1.27966 A15 2.05758 -0.00060 0.00000 0.00675 0.00675 2.06433 A16 2.06624 -0.00206 0.00000 -0.00356 -0.00356 2.06268 A17 2.10665 0.00292 0.00000 -0.00283 -0.00283 2.10381 A18 1.78638 0.00271 0.00000 -0.00749 -0.00749 1.77889 A19 1.75827 0.00001 0.00000 -0.00489 -0.00492 1.75335 A20 1.59300 0.00155 0.00000 -0.00910 -0.00911 1.58389 A21 2.15220 -0.00024 0.00000 -0.01533 -0.01543 2.13677 A22 2.07436 0.00000 0.00000 -0.00149 -0.00176 2.07260 A23 2.06306 -0.00148 0.00000 0.01676 0.01671 2.07976 A24 1.98736 0.00044 0.00000 0.00112 0.00100 1.98836 A25 1.27134 0.00010 0.00000 0.00835 0.00832 1.27966 A26 2.08258 0.00024 0.00000 -0.00427 -0.00440 2.07818 A27 2.07813 0.00091 0.00000 -0.00416 -0.00429 2.07384 A28 1.99279 -0.00020 0.00000 -0.00618 -0.00633 1.98647 D1 -2.89126 -0.00081 0.00000 0.02214 0.02211 -2.86916 D2 -0.30505 0.00100 0.00000 -0.00840 -0.00837 -0.31342 D3 0.60055 -0.00149 0.00000 0.01967 0.01964 0.62018 D4 -3.09643 0.00031 0.00000 -0.01087 -0.01083 -3.10727 D5 0.32418 0.00079 0.00000 -0.01977 -0.01987 0.30431 D6 2.85581 -0.00087 0.00000 0.00895 0.00896 2.86477 D7 -1.58710 -0.00035 0.00000 -0.01608 -0.01601 -1.60311 D8 -1.16283 -0.00003 0.00000 -0.01749 -0.01747 -1.18029 D9 3.11724 0.00118 0.00000 -0.01931 -0.01941 3.09783 D10 -0.63431 -0.00047 0.00000 0.00941 0.00942 -0.62489 D11 1.20597 0.00004 0.00000 -0.01562 -0.01555 1.19041 D12 1.63024 0.00036 0.00000 -0.01703 -0.01701 1.61323 D13 2.25814 0.00292 0.00000 -0.01654 -0.01651 2.24162 D14 -1.46825 0.00070 0.00000 0.01629 0.01621 -1.45203 D15 0.28410 0.00084 0.00000 0.01187 0.01174 0.29585 D16 -0.95150 -0.00200 0.00000 0.00331 0.00321 -0.94829 D17 -3.08561 -0.00139 0.00000 -0.01032 -0.01036 -3.09597 D18 -3.08561 -0.00139 0.00000 -0.01032 -0.01036 -3.09597 D19 1.06346 -0.00077 0.00000 -0.02395 -0.02394 1.03953 D20 -1.58710 -0.00035 0.00000 -0.01608 -0.01601 -1.60311 D21 -1.16283 -0.00003 0.00000 -0.01749 -0.01747 -1.18029 D22 2.85581 -0.00087 0.00000 0.00895 0.00896 2.86477 D23 0.32418 0.00079 0.00000 -0.01977 -0.01987 0.30431 D24 1.20597 0.00004 0.00000 -0.01562 -0.01555 1.19041 D25 1.63024 0.00036 0.00000 -0.01703 -0.01701 1.61323 D26 -0.63431 -0.00047 0.00000 0.00941 0.00942 -0.62489 D27 3.11724 0.00118 0.00000 -0.01931 -0.01941 3.09783 D28 -0.30505 0.00100 0.00000 -0.00840 -0.00837 -0.31342 D29 -2.89126 -0.00081 0.00000 0.02214 0.02211 -2.86916 D30 -3.09643 0.00031 0.00000 -0.01087 -0.01083 -3.10727 D31 0.60055 -0.00149 0.00000 0.01967 0.01964 0.62018 D32 0.28410 0.00084 0.00000 0.01187 0.01174 0.29585 D33 2.25814 0.00292 0.00000 -0.01654 -0.01651 2.24162 D34 -1.46825 0.00070 0.00000 0.01629 0.01621 -1.45203 Item Value Threshold Converged? Maximum Force 0.008191 0.000450 NO RMS Force 0.001988 0.000300 NO Maximum Displacement 0.034899 0.001800 NO RMS Displacement 0.011876 0.001200 NO Predicted change in Energy= 2.186057D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050423 1.439234 -0.002364 2 1 0 0.975187 1.989003 -0.008039 3 6 0 -0.412794 0.923023 -1.204827 4 1 0 -1.435028 0.600040 -1.270122 5 1 0 -0.021175 1.314380 -2.127062 6 6 0 -0.403990 0.928703 1.206431 7 1 0 0.000117 1.317568 2.125054 8 1 0 -1.427508 0.610343 1.280929 9 6 0 -0.050423 -1.439234 -0.002364 10 1 0 -0.975187 -1.989003 -0.008039 11 6 0 0.403990 -0.928703 1.206431 12 1 0 1.427508 -0.610343 1.280929 13 1 0 -0.000117 -1.317568 2.125054 14 6 0 0.412794 -0.923023 -1.204827 15 1 0 0.021175 -1.314380 -2.127062 16 1 0 1.435028 -0.600040 -1.270122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 C 1.388150 2.120166 0.000000 4 H 2.125564 3.054703 1.074032 0.000000 5 H 2.129567 2.436824 1.075660 1.801002 0.000000 6 C 1.388639 2.121628 2.411280 2.702661 3.377494 7 H 2.131488 2.439605 3.378501 3.755224 4.252171 8 H 2.125602 3.055338 2.703034 2.551083 3.753378 9 C 2.880235 3.578369 2.675348 2.771819 3.478159 10 H 3.578369 4.430406 3.198200 2.916754 4.038903 11 C 2.682037 3.211575 3.148045 3.442725 4.040342 12 H 2.782799 2.936432 3.452086 4.020821 4.173445 13 H 3.482589 4.053976 4.034682 4.154927 5.000809 14 C 2.675348 3.198200 2.022246 2.395502 2.458621 15 H 3.478159 4.038903 2.458621 2.553406 2.629102 16 H 2.771819 2.916754 2.395502 3.110855 2.553406 6 7 8 9 10 6 C 0.000000 7 H 1.076284 0.000000 8 H 1.074473 1.803005 0.000000 9 C 2.682037 3.482589 2.782799 0.000000 10 H 3.211575 4.053976 2.936432 1.075856 0.000000 11 C 2.025534 2.460227 2.393448 1.388639 2.121628 12 H 2.393448 2.542997 3.105026 2.125602 3.055338 13 H 2.460227 2.635137 2.542997 2.131488 2.439605 14 C 3.148045 4.034682 3.452086 1.388150 2.120166 15 H 4.040342 5.000809 4.173445 2.129567 2.436824 16 H 3.442725 4.154927 4.020821 2.125564 3.054703 11 12 13 14 15 11 C 0.000000 12 H 1.074473 0.000000 13 H 1.076284 1.803005 0.000000 14 C 2.411280 2.703034 3.378501 0.000000 15 H 3.377494 3.753378 4.252171 1.075660 0.000000 16 H 2.702661 2.551083 3.755224 1.074032 1.801002 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262412 1.416008 0.002199 2 1 0 -1.258225 1.823182 0.007874 3 6 0 0.271958 0.973863 1.204661 4 1 0 1.330682 0.805382 1.269957 5 1 0 -0.173161 1.303096 2.126897 6 6 0 0.262412 0.978180 -1.206596 7 1 0 -0.194690 1.303105 -2.125219 8 1 0 1.321722 0.814461 -1.281094 9 6 0 0.262412 -1.416008 0.002199 10 1 0 1.258225 -1.823182 0.007874 11 6 0 -0.262412 -0.978180 -1.206596 12 1 0 -1.321722 -0.814461 -1.281094 13 1 0 0.194690 -1.303105 -2.125219 14 6 0 -0.271958 -0.973863 1.204661 15 1 0 0.173161 -1.303096 2.126897 16 1 0 -1.330682 -0.805382 1.269957 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5946929 4.0257593 2.4695199 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7290927525 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.88D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000017 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619305312 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 0.000604611 0.000862085 0.001086710 2 1 0.000168082 -0.000260021 0.000093786 3 6 -0.000174901 -0.000743564 -0.000797717 4 1 -0.000110684 -0.000217497 -0.000131231 5 1 0.000141477 0.000101623 -0.000163510 6 6 -0.000506666 -0.000276826 -0.000012675 7 1 -0.000201517 0.000089622 -0.000336068 8 1 0.000214604 -0.000027230 0.000260705 9 6 -0.000604611 -0.000862085 0.001086710 10 1 -0.000168082 0.000260021 0.000093786 11 6 0.000506666 0.000276826 -0.000012675 12 1 -0.000214604 0.000027230 0.000260705 13 1 0.000201517 -0.000089622 -0.000336068 14 6 0.000174901 0.000743564 -0.000797717 15 1 -0.000141477 -0.000101623 -0.000163510 16 1 0.000110684 0.000217497 -0.000131231 ------------------------------------------------------------------- Cartesian Forces: Max 0.001086710 RMS 0.000426120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001314012 RMS 0.000337455 Search for a saddle point. Step number 6 out of a maximum of 91 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 --- -0.11509 0.00409 0.00940 0.01343 0.01670 Eigenvalues --- 0.01923 0.01980 0.02130 0.02334 0.02996 Eigenvalues --- 0.04318 0.04615 0.05865 0.06603 0.07065 Eigenvalues --- 0.07409 0.08766 0.12547 0.12751 0.13713 Eigenvalues --- 0.14179 0.14826 0.15845 0.16514 0.17047 Eigenvalues --- 0.26040 0.30671 0.31641 0.36759 0.37135 Eigenvalues --- 0.38802 0.39325 0.39392 0.39940 0.40194 Eigenvalues --- 0.40327 0.40413 0.44136 0.65027 0.70730 Eigenvalues --- 0.80999 0.89152 Eigenvectors required to have negative eigenvalues: R8 D13 D33 D3 D31 1 0.34122 -0.22543 -0.22543 0.21072 0.21072 D27 D9 D28 D2 R2 1 -0.18379 -0.18379 -0.17459 -0.17459 0.17110 RFO step: Lambda0=6.851510696D-06 Lambda=-5.45562516D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01368721 RMS(Int)= 0.00012508 Iteration 2 RMS(Cart)= 0.00018348 RMS(Int)= 0.00001460 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001460 ClnCor: largest displacement from symmetrization is 1.64D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00001 0.00000 -0.00015 -0.00015 2.03293 R2 2.62322 0.00131 0.00000 0.00161 0.00161 2.62483 R3 2.62415 0.00003 0.00000 0.00128 0.00128 2.62543 R4 2.02963 0.00018 0.00000 0.00043 0.00043 2.03006 R5 2.03270 0.00023 0.00000 0.00066 0.00066 2.03337 R6 2.03388 -0.00018 0.00000 -0.00094 -0.00093 2.03295 R7 2.03046 -0.00016 0.00000 0.00014 0.00016 2.03062 R8 3.82770 -0.00041 0.00000 -0.00795 -0.00798 3.81972 R9 4.52296 -0.00019 0.00000 0.00376 0.00376 4.52673 R10 4.80557 0.00008 0.00000 0.01963 0.01964 4.82521 R11 4.52296 -0.00019 0.00000 0.00376 0.00376 4.52673 R12 4.80557 0.00008 0.00000 0.01963 0.01964 4.82521 R13 2.03307 0.00001 0.00000 -0.00015 -0.00015 2.03293 R14 2.62415 0.00003 0.00000 0.00128 0.00128 2.62543 R15 2.62322 0.00131 0.00000 0.00161 0.00161 2.62483 R16 2.03046 -0.00016 0.00000 0.00014 0.00016 2.03062 R17 2.03388 -0.00018 0.00000 -0.00094 -0.00093 2.03295 R18 2.03270 0.00023 0.00000 0.00066 0.00066 2.03337 R19 2.02963 0.00018 0.00000 0.00043 0.00043 2.03006 A1 2.06268 -0.00004 0.00000 0.00178 0.00177 2.06445 A2 2.06433 -0.00017 0.00000 -0.00052 -0.00052 2.06381 A3 2.10381 0.00012 0.00000 -0.00272 -0.00273 2.10108 A4 2.07384 0.00030 0.00000 0.00020 0.00020 2.07404 A5 2.07818 -0.00016 0.00000 -0.00083 -0.00083 2.07735 A6 1.98647 -0.00004 0.00000 0.00003 0.00003 1.98649 A7 2.07976 -0.00016 0.00000 0.00009 0.00009 2.07986 A8 2.07260 0.00052 0.00000 0.00288 0.00288 2.07548 A9 1.77889 -0.00062 0.00000 -0.00475 -0.00476 1.77414 A10 1.58389 -0.00064 0.00000 -0.01210 -0.01207 1.57183 A11 1.98836 -0.00020 0.00000 -0.00446 -0.00447 1.98389 A12 1.75335 0.00021 0.00000 0.00139 0.00137 1.75472 A13 2.13677 0.00011 0.00000 0.00678 0.00674 2.14351 A14 1.27966 -0.00009 0.00000 -0.01159 -0.01161 1.26805 A15 2.06433 -0.00017 0.00000 -0.00052 -0.00052 2.06381 A16 2.06268 -0.00004 0.00000 0.00178 0.00177 2.06445 A17 2.10381 0.00012 0.00000 -0.00272 -0.00273 2.10108 A18 1.77889 -0.00062 0.00000 -0.00475 -0.00476 1.77414 A19 1.75335 0.00021 0.00000 0.00139 0.00137 1.75472 A20 1.58389 -0.00064 0.00000 -0.01210 -0.01207 1.57183 A21 2.13677 0.00011 0.00000 0.00678 0.00674 2.14351 A22 2.07260 0.00052 0.00000 0.00288 0.00288 2.07548 A23 2.07976 -0.00016 0.00000 0.00009 0.00009 2.07986 A24 1.98836 -0.00020 0.00000 -0.00446 -0.00447 1.98389 A25 1.27966 -0.00009 0.00000 -0.01159 -0.01161 1.26805 A26 2.07818 -0.00016 0.00000 -0.00083 -0.00083 2.07735 A27 2.07384 0.00030 0.00000 0.00020 0.00020 2.07404 A28 1.98647 -0.00004 0.00000 0.00003 0.00003 1.98649 D1 -2.86916 -0.00029 0.00000 0.00314 0.00313 -2.86602 D2 -0.31342 -0.00012 0.00000 0.00204 0.00204 -0.31138 D3 0.62018 0.00003 0.00000 0.00791 0.00791 0.62810 D4 -3.10727 0.00020 0.00000 0.00682 0.00682 -3.10045 D5 0.30431 -0.00012 0.00000 0.01340 0.01340 0.31771 D6 2.86477 0.00012 0.00000 0.00920 0.00920 2.87397 D7 -1.60311 0.00010 0.00000 0.01483 0.01486 -1.58825 D8 -1.18029 0.00003 0.00000 0.01023 0.01020 -1.17009 D9 3.09783 -0.00042 0.00000 0.00907 0.00907 3.10691 D10 -0.62489 -0.00017 0.00000 0.00486 0.00487 -0.62002 D11 1.19041 -0.00019 0.00000 0.01050 0.01053 1.20094 D12 1.61323 -0.00026 0.00000 0.00590 0.00587 1.61910 D13 2.24162 -0.00056 0.00000 0.00350 0.00349 2.24512 D14 -1.45203 -0.00034 0.00000 0.00081 0.00081 -1.45123 D15 0.29585 -0.00020 0.00000 0.01279 0.01279 0.30863 D16 -0.94829 -0.00064 0.00000 -0.02393 -0.02393 -0.97222 D17 -3.09597 -0.00033 0.00000 -0.02285 -0.02284 -3.11882 D18 -3.09597 -0.00033 0.00000 -0.02285 -0.02284 -3.11882 D19 1.03953 -0.00001 0.00000 -0.02176 -0.02175 1.01778 D20 -1.60311 0.00010 0.00000 0.01483 0.01486 -1.58825 D21 -1.18029 0.00003 0.00000 0.01023 0.01020 -1.17009 D22 2.86477 0.00012 0.00000 0.00920 0.00920 2.87397 D23 0.30431 -0.00012 0.00000 0.01340 0.01340 0.31771 D24 1.19041 -0.00019 0.00000 0.01050 0.01053 1.20094 D25 1.61323 -0.00026 0.00000 0.00590 0.00587 1.61910 D26 -0.62489 -0.00017 0.00000 0.00486 0.00487 -0.62002 D27 3.09783 -0.00042 0.00000 0.00907 0.00907 3.10691 D28 -0.31342 -0.00012 0.00000 0.00204 0.00204 -0.31138 D29 -2.86916 -0.00029 0.00000 0.00314 0.00313 -2.86602 D30 -3.10727 0.00020 0.00000 0.00682 0.00682 -3.10045 D31 0.62018 0.00003 0.00000 0.00791 0.00791 0.62810 D32 0.29585 -0.00020 0.00000 0.01279 0.01279 0.30863 D33 2.24162 -0.00056 0.00000 0.00350 0.00349 2.24512 D34 -1.45203 -0.00034 0.00000 0.00081 0.00081 -1.45123 Item Value Threshold Converged? Maximum Force 0.001314 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.045606 0.001800 NO RMS Displacement 0.013723 0.001200 NO Predicted change in Energy=-2.401405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051546 1.438298 0.001676 2 1 0 0.978345 1.984487 0.006413 3 6 0 -0.403575 0.924686 -1.205960 4 1 0 -1.427487 0.608572 -1.281524 5 1 0 -0.000282 1.314542 -2.124202 6 6 0 -0.413647 0.922128 1.204741 7 1 0 -0.024017 1.312545 2.128370 8 1 0 -1.436167 0.598398 1.270487 9 6 0 -0.051546 -1.438298 0.001676 10 1 0 -0.978345 -1.984487 0.006413 11 6 0 0.413647 -0.922128 1.204741 12 1 0 1.436167 -0.598398 1.270487 13 1 0 0.024017 -1.312545 2.128370 14 6 0 0.403575 -0.924686 -1.205960 15 1 0 0.000282 -1.314542 -2.124202 16 1 0 1.427487 -0.608572 -1.281524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075779 0.000000 3 C 1.388999 2.121963 0.000000 4 H 2.126638 3.056133 1.074260 0.000000 5 H 2.130108 2.438454 1.076011 1.801503 0.000000 6 C 1.389317 2.121848 2.410724 2.703277 3.377384 7 H 2.131748 2.441094 3.378203 3.754022 4.252638 8 H 2.128051 3.057612 2.702869 2.552046 3.754802 9 C 2.878443 3.574375 2.676940 2.780197 3.478522 10 H 3.574375 4.425086 3.203669 2.929926 4.047186 11 C 2.673966 3.194259 3.144846 3.451715 4.031860 12 H 2.770413 2.911835 3.440527 4.021200 4.152907 13 H 3.477171 4.035327 4.038043 4.174318 4.998654 14 C 2.676940 3.203669 2.017837 2.389431 2.453652 15 H 3.478522 4.047186 2.453652 2.539095 2.629084 16 H 2.780197 2.929926 2.389431 3.103598 2.539095 6 7 8 9 10 6 C 0.000000 7 H 1.075791 0.000000 8 H 1.074556 1.800037 0.000000 9 C 2.673966 3.477171 2.770413 0.000000 10 H 3.194259 4.035327 2.911835 1.075779 0.000000 11 C 2.021310 2.457316 2.395440 1.389317 2.121848 12 H 2.395440 2.553390 3.111691 2.128051 3.057612 13 H 2.457316 2.625529 2.553390 2.131748 2.441094 14 C 3.144846 4.038043 3.440527 1.388999 2.121963 15 H 4.031860 4.998654 4.152907 2.130108 2.438454 16 H 3.451715 4.174318 4.021200 2.126638 3.056133 11 12 13 14 15 11 C 0.000000 12 H 1.074556 0.000000 13 H 1.075791 1.800037 0.000000 14 C 2.410724 2.702869 3.378203 0.000000 15 H 3.377384 3.754802 4.252638 1.076011 0.000000 16 H 2.703277 2.552046 3.754022 1.074260 1.801503 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262917 1.415003 -0.001577 2 1 0 -1.260081 1.818665 -0.006313 3 6 0 0.262917 0.974059 1.206060 4 1 0 1.322232 0.812270 1.281623 5 1 0 -0.193419 1.300235 2.124301 6 6 0 0.273255 0.973013 -1.204642 7 1 0 -0.169649 1.301756 -2.128270 8 1 0 1.332316 0.803486 -1.270387 9 6 0 0.262917 -1.415003 -0.001577 10 1 0 1.260081 -1.818665 -0.006313 11 6 0 -0.273255 -0.973013 -1.204642 12 1 0 -1.332316 -0.803486 -1.270387 13 1 0 0.169649 -1.301756 -2.128270 14 6 0 -0.262917 -0.974059 1.206060 15 1 0 0.193419 -1.300235 2.124301 16 1 0 -1.322232 -0.812270 1.281623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5937337 4.0361255 2.4742618 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8189023874 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.91D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000215 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619309960 A.U. after 11 cycles NFock= 11 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 -0.000381427 0.000207900 0.000712434 2 1 0.000047523 -0.000087693 0.000016856 3 6 -0.000117227 -0.000257020 -0.000553464 4 1 -0.000012788 0.000033125 -0.000028981 5 1 -0.000099292 0.000133176 0.000017873 6 6 0.000073330 0.000202883 0.000077547 7 1 0.000349466 0.000178194 -0.000022771 8 1 0.000248521 -0.000056329 -0.000219494 9 6 0.000381427 -0.000207900 0.000712434 10 1 -0.000047523 0.000087693 0.000016856 11 6 -0.000073330 -0.000202883 0.000077547 12 1 -0.000248521 0.000056329 -0.000219494 13 1 -0.000349466 -0.000178194 -0.000022771 14 6 0.000117227 0.000257020 -0.000553464 15 1 0.000099292 -0.000133176 0.000017873 16 1 0.000012788 -0.000033125 -0.000028981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000712434 RMS 0.000245179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000599536 RMS 0.000192617 Search for a saddle point. Step number 7 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11536 0.00612 0.00939 0.01372 0.01670 Eigenvalues --- 0.01922 0.01994 0.02067 0.02359 0.02995 Eigenvalues --- 0.04316 0.04678 0.05856 0.06584 0.07064 Eigenvalues --- 0.07638 0.08762 0.12562 0.12750 0.13700 Eigenvalues --- 0.14166 0.14805 0.15831 0.16503 0.17123 Eigenvalues --- 0.26036 0.30620 0.31593 0.36758 0.37119 Eigenvalues --- 0.38796 0.39324 0.39411 0.39940 0.40220 Eigenvalues --- 0.40327 0.40411 0.44158 0.65025 0.70716 Eigenvalues --- 0.80997 0.89526 Eigenvectors required to have negative eigenvalues: R8 D13 D33 D3 D31 1 0.33964 -0.22224 -0.22224 0.21560 0.21560 D27 D9 D28 D2 R15 1 -0.18193 -0.18193 -0.17856 -0.17856 0.17297 RFO step: Lambda0=2.769744122D-08 Lambda=-2.33340754D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00659294 RMS(Int)= 0.00003465 Iteration 2 RMS(Cart)= 0.00005465 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000599 ClnCor: largest displacement from symmetrization is 6.35D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03293 0.00000 0.00000 0.00008 0.00008 2.03301 R2 2.62483 0.00060 0.00000 0.00015 0.00015 2.62498 R3 2.62543 -0.00032 0.00000 -0.00029 -0.00029 2.62514 R4 2.03006 0.00000 0.00000 -0.00010 -0.00010 2.02996 R5 2.03337 0.00000 0.00000 -0.00003 -0.00003 2.03334 R6 2.03295 0.00009 0.00000 0.00044 0.00044 2.03339 R7 2.03062 -0.00013 0.00000 -0.00050 -0.00049 2.03012 R8 3.81972 0.00036 0.00000 0.00152 0.00151 3.82123 R9 4.52673 0.00002 0.00000 -0.00377 -0.00378 4.52295 R10 4.82521 -0.00006 0.00000 -0.00979 -0.00978 4.81543 R11 4.52673 0.00002 0.00000 -0.00377 -0.00378 4.52295 R12 4.82521 -0.00006 0.00000 -0.00979 -0.00978 4.81543 R13 2.03293 0.00000 0.00000 0.00008 0.00008 2.03301 R14 2.62543 -0.00032 0.00000 -0.00029 -0.00029 2.62514 R15 2.62483 0.00060 0.00000 0.00015 0.00015 2.62498 R16 2.03062 -0.00013 0.00000 -0.00050 -0.00049 2.03012 R17 2.03295 0.00009 0.00000 0.00044 0.00044 2.03339 R18 2.03337 0.00000 0.00000 -0.00003 -0.00003 2.03334 R19 2.03006 0.00000 0.00000 -0.00010 -0.00010 2.02996 A1 2.06445 -0.00010 0.00000 -0.00143 -0.00143 2.06303 A2 2.06381 -0.00014 0.00000 -0.00064 -0.00064 2.06317 A3 2.10108 0.00027 0.00000 0.00194 0.00194 2.10302 A4 2.07404 0.00002 0.00000 0.00118 0.00118 2.07522 A5 2.07735 -0.00009 0.00000 -0.00047 -0.00047 2.07688 A6 1.98649 -0.00002 0.00000 -0.00026 -0.00026 1.98623 A7 2.07986 -0.00013 0.00000 -0.00246 -0.00246 2.07739 A8 2.07548 -0.00026 0.00000 -0.00088 -0.00088 2.07461 A9 1.77414 0.00039 0.00000 0.00320 0.00320 1.77734 A10 1.57183 0.00037 0.00000 0.00710 0.00711 1.57894 A11 1.98389 0.00027 0.00000 0.00235 0.00236 1.98625 A12 1.75472 -0.00006 0.00000 0.00138 0.00137 1.75609 A13 2.14351 -0.00015 0.00000 -0.00305 -0.00307 2.14044 A14 1.26805 0.00017 0.00000 0.00638 0.00637 1.27442 A15 2.06381 -0.00014 0.00000 -0.00064 -0.00064 2.06317 A16 2.06445 -0.00010 0.00000 -0.00143 -0.00143 2.06303 A17 2.10108 0.00027 0.00000 0.00194 0.00194 2.10302 A18 1.77414 0.00039 0.00000 0.00320 0.00320 1.77734 A19 1.75472 -0.00006 0.00000 0.00138 0.00137 1.75609 A20 1.57183 0.00037 0.00000 0.00710 0.00711 1.57894 A21 2.14351 -0.00015 0.00000 -0.00305 -0.00307 2.14044 A22 2.07548 -0.00026 0.00000 -0.00088 -0.00088 2.07461 A23 2.07986 -0.00013 0.00000 -0.00246 -0.00246 2.07739 A24 1.98389 0.00027 0.00000 0.00235 0.00236 1.98625 A25 1.26805 0.00017 0.00000 0.00638 0.00637 1.27442 A26 2.07735 -0.00009 0.00000 -0.00047 -0.00047 2.07688 A27 2.07404 0.00002 0.00000 0.00118 0.00118 2.07522 A28 1.98649 -0.00002 0.00000 -0.00026 -0.00026 1.98623 D1 -2.86602 0.00006 0.00000 -0.00375 -0.00375 -2.86977 D2 -0.31138 -0.00011 0.00000 -0.00300 -0.00300 -0.31438 D3 0.62810 0.00000 0.00000 -0.00322 -0.00322 0.62488 D4 -3.10045 -0.00017 0.00000 -0.00247 -0.00247 -3.10291 D5 0.31771 0.00012 0.00000 -0.00254 -0.00255 0.31517 D6 2.87397 0.00001 0.00000 -0.00358 -0.00358 2.87039 D7 -1.58825 -0.00001 0.00000 -0.00532 -0.00531 -1.59356 D8 -1.17009 -0.00003 0.00000 -0.00270 -0.00270 -1.17279 D9 3.10691 0.00019 0.00000 -0.00323 -0.00324 3.10367 D10 -0.62002 0.00007 0.00000 -0.00428 -0.00427 -0.62429 D11 1.20094 0.00006 0.00000 -0.00601 -0.00600 1.19494 D12 1.61910 0.00004 0.00000 -0.00339 -0.00339 1.61571 D13 2.24512 0.00030 0.00000 -0.00127 -0.00128 2.24384 D14 -1.45123 0.00008 0.00000 -0.00374 -0.00374 -1.45497 D15 0.30863 0.00012 0.00000 -0.00826 -0.00826 0.30037 D16 -0.97222 0.00021 0.00000 0.01200 0.01200 -0.96023 D17 -3.11882 0.00023 0.00000 0.01302 0.01302 -3.10580 D18 -3.11882 0.00023 0.00000 0.01302 0.01302 -3.10580 D19 1.01778 0.00026 0.00000 0.01404 0.01403 1.03181 D20 -1.58825 -0.00001 0.00000 -0.00532 -0.00531 -1.59356 D21 -1.17009 -0.00003 0.00000 -0.00270 -0.00270 -1.17279 D22 2.87397 0.00001 0.00000 -0.00358 -0.00358 2.87039 D23 0.31771 0.00012 0.00000 -0.00254 -0.00255 0.31517 D24 1.20094 0.00006 0.00000 -0.00601 -0.00600 1.19494 D25 1.61910 0.00004 0.00000 -0.00339 -0.00339 1.61571 D26 -0.62002 0.00007 0.00000 -0.00428 -0.00427 -0.62429 D27 3.10691 0.00019 0.00000 -0.00323 -0.00324 3.10367 D28 -0.31138 -0.00011 0.00000 -0.00300 -0.00300 -0.31438 D29 -2.86602 0.00006 0.00000 -0.00375 -0.00375 -2.86977 D30 -3.10045 -0.00017 0.00000 -0.00247 -0.00247 -3.10291 D31 0.62810 0.00000 0.00000 -0.00322 -0.00322 0.62488 D32 0.30863 0.00012 0.00000 -0.00826 -0.00826 0.30037 D33 2.24512 0.00030 0.00000 -0.00127 -0.00128 2.24384 D34 -1.45123 0.00008 0.00000 -0.00374 -0.00374 -1.45497 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000193 0.000300 YES Maximum Displacement 0.022875 0.001800 NO RMS Displacement 0.006591 0.001200 NO Predicted change in Energy=-1.167333D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050221 1.439202 0.000150 2 1 0 0.976702 1.986037 0.000356 3 6 0 -0.407975 0.924446 -1.205926 4 1 0 -1.430636 0.603796 -1.278501 5 1 0 -0.009474 1.316400 -2.125347 6 6 0 -0.408903 0.924677 1.206073 7 1 0 -0.011912 1.316989 2.126026 8 1 0 -1.431651 0.603678 1.277168 9 6 0 -0.050221 -1.439202 0.000150 10 1 0 -0.976702 -1.986037 0.000356 11 6 0 0.408903 -0.924677 1.206073 12 1 0 1.431651 -0.603678 1.277168 13 1 0 0.011912 -1.316989 2.126026 14 6 0 0.407975 -0.924446 -1.205926 15 1 0 0.009474 -1.316400 -2.125347 16 1 0 1.430636 -0.603796 -1.278501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075823 0.000000 3 C 1.389077 2.121184 0.000000 4 H 2.127390 3.056361 1.074206 0.000000 5 H 2.129879 2.437123 1.075996 1.801293 0.000000 6 C 1.389165 2.121353 2.411999 2.705552 3.378069 7 H 2.130292 2.437920 3.378292 3.756624 4.251374 8 H 2.127162 3.056359 2.704914 2.555669 3.756018 9 C 2.880156 3.575868 2.677581 2.777469 3.480336 10 H 3.575868 4.426416 3.201481 2.923827 4.044778 11 C 2.677840 3.201313 3.147108 3.448658 4.036809 12 H 2.777136 2.922987 3.447484 4.022701 4.164210 13 H 3.481006 4.044660 4.037603 4.166673 5.000937 14 C 2.677581 3.201481 2.020935 2.391920 2.457843 15 H 3.480336 4.044778 2.457843 2.545234 2.632868 16 H 2.777469 2.923827 2.391920 3.105665 2.545234 6 7 8 9 10 6 C 0.000000 7 H 1.076022 0.000000 8 H 1.074294 1.801397 0.000000 9 C 2.677840 3.481006 2.777136 0.000000 10 H 3.201313 4.044660 2.922987 1.075823 0.000000 11 C 2.022107 2.459363 2.393442 1.389165 2.121353 12 H 2.393442 2.548215 3.107444 2.127162 3.056359 13 H 2.459363 2.634087 2.548215 2.130292 2.437920 14 C 3.147108 4.037603 3.447484 1.389077 2.121184 15 H 4.036809 5.000937 4.164210 2.129879 2.437123 16 H 3.448658 4.166673 4.022701 2.127390 3.056361 11 12 13 14 15 11 C 0.000000 12 H 1.074294 0.000000 13 H 1.076022 1.801397 0.000000 14 C 2.411999 2.704914 3.378292 0.000000 15 H 3.378069 3.756018 4.251374 1.075996 0.000000 16 H 2.705552 2.555669 3.756624 1.074206 1.801293 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265035 1.415479 -0.000086 2 1 0 -1.262918 1.817506 -0.000291 3 6 0 0.265035 0.975090 1.205990 4 1 0 1.324166 0.811094 1.278566 5 1 0 -0.187636 1.302993 2.125412 6 6 0 0.265918 0.975457 -1.206009 7 1 0 -0.185313 1.303941 -2.125961 8 1 0 1.325187 0.811130 -1.277103 9 6 0 0.265035 -1.415479 -0.000086 10 1 0 1.262918 -1.817506 -0.000291 11 6 0 -0.265918 -0.975457 -1.206009 12 1 0 -1.325187 -0.811130 -1.277103 13 1 0 0.185313 -1.303941 -2.125961 14 6 0 -0.265035 -0.975090 1.205990 15 1 0 0.187636 -1.302993 2.125412 16 1 0 -1.324166 -0.811094 1.278566 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5918507 4.0301592 2.4705500 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7338291253 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001118 Ang= -0.13 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321615 A.U. after 10 cycles NFock= 10 Conv=0.19D-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 -0.000004454 -0.000033101 0.000196649 2 1 0.000035843 -0.000040497 0.000011197 3 6 -0.000060271 -0.000152485 -0.000277354 4 1 -0.000031964 0.000026206 0.000048722 5 1 0.000010269 -0.000021230 -0.000012748 6 6 -0.000087649 0.000002727 0.000069881 7 1 0.000057948 -0.000061139 -0.000029120 8 1 0.000057211 -0.000034762 -0.000007226 9 6 0.000004454 0.000033101 0.000196649 10 1 -0.000035843 0.000040497 0.000011197 11 6 0.000087649 -0.000002727 0.000069881 12 1 -0.000057211 0.000034762 -0.000007226 13 1 -0.000057948 0.000061139 -0.000029120 14 6 0.000060271 0.000152485 -0.000277354 15 1 -0.000010269 0.000021230 -0.000012748 16 1 0.000031964 -0.000026206 0.000048722 ------------------------------------------------------------------- Cartesian Forces: Max 0.000277354 RMS 0.000085756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000291280 RMS 0.000088804 Search for a saddle point. Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11629 0.00476 0.00939 0.01532 0.01670 Eigenvalues --- 0.01825 0.01921 0.02078 0.02353 0.02995 Eigenvalues --- 0.04317 0.04701 0.05881 0.06592 0.07063 Eigenvalues --- 0.07735 0.08762 0.12568 0.12750 0.13702 Eigenvalues --- 0.14184 0.14807 0.15887 0.16504 0.17212 Eigenvalues --- 0.26037 0.30910 0.31617 0.36777 0.37124 Eigenvalues --- 0.38798 0.39324 0.39409 0.39940 0.40221 Eigenvalues --- 0.40327 0.40428 0.44186 0.65026 0.70655 Eigenvalues --- 0.80997 0.89572 Eigenvectors required to have negative eigenvalues: R8 D13 D33 D3 D31 1 0.33485 -0.22554 -0.22554 0.21658 0.21658 D27 D9 D28 D2 R2 1 -0.18654 -0.18654 -0.18530 -0.18530 0.17187 RFO step: Lambda0=7.002602781D-07 Lambda=-2.93557150D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202174 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000087 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000087 ClnCor: largest displacement from symmetrization is 6.38D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00001 0.00000 0.00004 0.00004 2.03305 R2 2.62498 0.00029 0.00000 0.00001 0.00001 2.62498 R3 2.62514 -0.00007 0.00000 0.00014 0.00014 2.62529 R4 2.02996 0.00002 0.00000 0.00006 0.00006 2.03001 R5 2.03334 0.00001 0.00000 -0.00006 -0.00006 2.03328 R6 2.03339 0.00003 0.00000 -0.00010 -0.00010 2.03328 R7 2.03012 -0.00008 0.00000 0.00000 0.00000 2.03013 R8 3.82123 -0.00019 0.00000 -0.00307 -0.00307 3.81816 R9 4.52295 -0.00001 0.00000 -0.00185 -0.00185 4.52110 R10 4.81543 -0.00003 0.00000 -0.00682 -0.00682 4.80860 R11 4.52295 -0.00001 0.00000 -0.00185 -0.00185 4.52110 R12 4.81543 -0.00003 0.00000 -0.00682 -0.00682 4.80860 R13 2.03301 0.00001 0.00000 0.00004 0.00004 2.03305 R14 2.62514 -0.00007 0.00000 0.00014 0.00014 2.62529 R15 2.62498 0.00029 0.00000 0.00001 0.00001 2.62498 R16 2.03012 -0.00008 0.00000 0.00000 0.00000 2.03013 R17 2.03339 0.00003 0.00000 -0.00010 -0.00010 2.03328 R18 2.03334 0.00001 0.00000 -0.00006 -0.00006 2.03328 R19 2.02996 0.00002 0.00000 0.00006 0.00006 2.03001 A1 2.06303 0.00007 0.00000 -0.00007 -0.00007 2.06295 A2 2.06317 0.00003 0.00000 -0.00045 -0.00045 2.06272 A3 2.10302 -0.00011 0.00000 0.00003 0.00003 2.10306 A4 2.07522 -0.00009 0.00000 -0.00062 -0.00062 2.07461 A5 2.07688 0.00005 0.00000 0.00048 0.00048 2.07736 A6 1.98623 0.00003 0.00000 0.00025 0.00025 1.98648 A7 2.07739 0.00014 0.00000 -0.00003 -0.00003 2.07736 A8 2.07461 -0.00004 0.00000 0.00043 0.00043 2.07504 A9 1.77734 -0.00020 0.00000 0.00047 0.00047 1.77781 A10 1.57894 -0.00012 0.00000 0.00158 0.00158 1.58052 A11 1.98625 -0.00005 0.00000 -0.00018 -0.00018 1.98607 A12 1.75609 -0.00001 0.00000 -0.00142 -0.00142 1.75467 A13 2.14044 0.00009 0.00000 0.00043 0.00043 2.14087 A14 1.27442 -0.00007 0.00000 0.00052 0.00052 1.27493 A15 2.06317 0.00003 0.00000 -0.00045 -0.00045 2.06272 A16 2.06303 0.00007 0.00000 -0.00007 -0.00007 2.06295 A17 2.10302 -0.00011 0.00000 0.00003 0.00003 2.10306 A18 1.77734 -0.00020 0.00000 0.00047 0.00047 1.77781 A19 1.75609 -0.00001 0.00000 -0.00142 -0.00142 1.75467 A20 1.57894 -0.00012 0.00000 0.00158 0.00158 1.58052 A21 2.14044 0.00009 0.00000 0.00043 0.00043 2.14087 A22 2.07461 -0.00004 0.00000 0.00043 0.00043 2.07504 A23 2.07739 0.00014 0.00000 -0.00003 -0.00003 2.07736 A24 1.98625 -0.00005 0.00000 -0.00018 -0.00018 1.98607 A25 1.27442 -0.00007 0.00000 0.00052 0.00052 1.27493 A26 2.07688 0.00005 0.00000 0.00048 0.00048 2.07736 A27 2.07522 -0.00009 0.00000 -0.00062 -0.00062 2.07461 A28 1.98623 0.00003 0.00000 0.00025 0.00025 1.98648 D1 -2.86977 0.00000 0.00000 -0.00159 -0.00159 -2.87136 D2 -0.31438 -0.00001 0.00000 -0.00131 -0.00131 -0.31569 D3 0.62488 0.00004 0.00000 0.00006 0.00006 0.62494 D4 -3.10291 0.00003 0.00000 0.00034 0.00034 -3.10257 D5 0.31517 -0.00004 0.00000 -0.00051 -0.00051 0.31466 D6 2.87039 0.00005 0.00000 -0.00016 -0.00016 2.87023 D7 -1.59356 0.00005 0.00000 0.00092 0.00092 -1.59265 D8 -1.17279 0.00005 0.00000 0.00168 0.00168 -1.17111 D9 3.10367 -0.00007 0.00000 -0.00208 -0.00208 3.10158 D10 -0.62429 0.00002 0.00000 -0.00174 -0.00174 -0.62603 D11 1.19494 0.00002 0.00000 -0.00066 -0.00066 1.19428 D12 1.61571 0.00002 0.00000 0.00011 0.00010 1.61581 D13 2.24384 -0.00017 0.00000 0.00069 0.00069 2.24453 D14 -1.45497 -0.00003 0.00000 0.00105 0.00105 -1.45392 D15 0.30037 -0.00004 0.00000 -0.00237 -0.00237 0.29801 D16 -0.96023 0.00019 0.00000 0.00233 0.00233 -0.95790 D17 -3.10580 0.00011 0.00000 0.00272 0.00271 -3.10309 D18 -3.10580 0.00011 0.00000 0.00272 0.00271 -3.10309 D19 1.03181 0.00003 0.00000 0.00310 0.00310 1.03491 D20 -1.59356 0.00005 0.00000 0.00092 0.00092 -1.59265 D21 -1.17279 0.00005 0.00000 0.00168 0.00168 -1.17111 D22 2.87039 0.00005 0.00000 -0.00016 -0.00016 2.87023 D23 0.31517 -0.00004 0.00000 -0.00051 -0.00051 0.31466 D24 1.19494 0.00002 0.00000 -0.00066 -0.00066 1.19428 D25 1.61571 0.00002 0.00000 0.00011 0.00010 1.61581 D26 -0.62429 0.00002 0.00000 -0.00174 -0.00174 -0.62603 D27 3.10367 -0.00007 0.00000 -0.00208 -0.00208 3.10158 D28 -0.31438 -0.00001 0.00000 -0.00131 -0.00131 -0.31569 D29 -2.86977 0.00000 0.00000 -0.00159 -0.00159 -2.87136 D30 -3.10291 0.00003 0.00000 0.00034 0.00034 -3.10257 D31 0.62488 0.00004 0.00000 0.00006 0.00006 0.62494 D32 0.30037 -0.00004 0.00000 -0.00237 -0.00237 0.29801 D33 2.24384 -0.00017 0.00000 0.00069 0.00069 2.24453 D34 -1.45497 -0.00003 0.00000 0.00105 0.00105 -1.45392 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.005875 0.001800 NO RMS Displacement 0.002021 0.001200 NO Predicted change in Energy=-1.117363D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049810 1.438451 -0.000513 2 1 0 0.976983 1.984150 -0.001166 3 6 0 -0.409444 0.923259 -1.206003 4 1 0 -1.432249 0.602590 -1.276886 5 1 0 -0.011995 1.314482 -2.126153 6 6 0 -0.408038 0.924171 1.206087 7 1 0 -0.008803 1.315495 2.125425 8 1 0 -1.431018 0.604360 1.279208 9 6 0 -0.049810 -1.438451 -0.000513 10 1 0 -0.976983 -1.984150 -0.001166 11 6 0 0.408038 -0.924171 1.206087 12 1 0 1.431018 -0.604360 1.279208 13 1 0 0.008803 -1.315495 2.125425 14 6 0 0.409444 -0.923259 -1.206003 15 1 0 0.011995 -1.314482 -2.126153 16 1 0 1.432249 -0.602590 -1.276886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075842 0.000000 3 C 1.389081 2.121156 0.000000 4 H 2.127039 3.056234 1.074236 0.000000 5 H 2.130149 2.437643 1.075964 1.801435 0.000000 6 C 1.389242 2.121155 2.412091 2.705102 3.378316 7 H 2.130297 2.437471 3.378280 3.756349 4.251580 8 H 2.127497 3.056410 2.705842 2.556094 3.756911 9 C 2.878627 3.573304 2.675859 2.775989 3.478279 10 H 3.573304 4.423277 3.197930 2.919923 4.040761 11 C 2.676975 3.199920 3.146340 3.447146 4.036313 12 H 2.778218 2.923335 3.449231 4.023511 4.166620 13 H 3.479298 4.043194 4.035513 4.163100 4.999313 14 C 2.675859 3.197930 2.019953 2.392713 2.455967 15 H 3.478279 4.040761 2.455967 2.546029 2.629074 16 H 2.775989 2.919923 2.392713 3.107702 2.546029 6 7 8 9 10 6 C 0.000000 7 H 1.075968 0.000000 8 H 1.074296 1.801247 0.000000 9 C 2.676975 3.479298 2.778218 0.000000 10 H 3.199920 4.043194 2.923335 1.075842 0.000000 11 C 2.020482 2.456632 2.392463 1.389242 2.121155 12 H 2.392463 2.544604 3.106807 2.127497 3.056410 13 H 2.456632 2.631048 2.544604 2.130297 2.437471 14 C 3.146340 4.035513 3.449231 1.389081 2.121156 15 H 4.036313 4.999313 4.166620 2.130149 2.437643 16 H 3.447146 4.163100 4.023511 2.127039 3.056234 11 12 13 14 15 11 C 0.000000 12 H 1.074296 0.000000 13 H 1.075968 1.801247 0.000000 14 C 2.412091 2.705842 3.378280 0.000000 15 H 3.378316 3.756911 4.251580 1.075964 0.000000 16 H 2.705102 2.556094 3.756349 1.074236 1.801435 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264885 1.414729 0.000419 2 1 0 -1.263386 1.815269 0.001072 3 6 0 0.266412 0.974206 1.205910 4 1 0 1.325730 0.810489 1.276793 5 1 0 -0.185194 1.301426 2.126060 6 6 0 0.264885 0.974896 -1.206180 7 1 0 -0.188502 1.301949 -2.125519 8 1 0 1.324247 0.812054 -1.279301 9 6 0 0.264885 -1.414729 0.000419 10 1 0 1.263386 -1.815269 0.001072 11 6 0 -0.264885 -0.974896 -1.206180 12 1 0 -1.324247 -0.812054 -1.279301 13 1 0 0.188502 -1.301949 -2.125519 14 6 0 -0.266412 -0.974206 1.205910 15 1 0 0.185194 -1.301426 2.126060 16 1 0 -1.325730 -0.810489 1.276793 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911291 4.0347853 2.4722736 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7779712179 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000011 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321902 A.U. after 9 cycles NFock= 9 Conv=0.73D-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 0.000060850 0.000106129 0.000212319 2 1 0.000011911 -0.000005005 -0.000013344 3 6 0.000024294 -0.000037183 -0.000166757 4 1 0.000005579 -0.000049336 -0.000014692 5 1 -0.000008056 0.000062724 -0.000003487 6 6 -0.000047571 -0.000008938 0.000049672 7 1 0.000017361 0.000063927 -0.000008982 8 1 0.000037414 -0.000027413 -0.000054729 9 6 -0.000060850 -0.000106129 0.000212319 10 1 -0.000011911 0.000005005 -0.000013344 11 6 0.000047571 0.000008938 0.000049672 12 1 -0.000037414 0.000027413 -0.000054729 13 1 -0.000017361 -0.000063927 -0.000008982 14 6 -0.000024294 0.000037183 -0.000166757 15 1 0.000008056 -0.000062724 -0.000003487 16 1 -0.000005579 0.000049336 -0.000014692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212319 RMS 0.000068096 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225566 RMS 0.000073593 Search for a saddle point. Step number 9 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12141 0.00091 0.00939 0.01291 0.01670 Eigenvalues --- 0.01874 0.01922 0.02067 0.02387 0.02995 Eigenvalues --- 0.04318 0.04750 0.05845 0.06594 0.07064 Eigenvalues --- 0.07811 0.08761 0.12584 0.12750 0.13699 Eigenvalues --- 0.14204 0.14803 0.15901 0.16501 0.17528 Eigenvalues --- 0.26037 0.31361 0.31617 0.36828 0.37129 Eigenvalues --- 0.38777 0.39325 0.39361 0.39940 0.40218 Eigenvalues --- 0.40327 0.40439 0.44585 0.65025 0.70242 Eigenvalues --- 0.80997 0.89555 Eigenvectors required to have negative eigenvalues: R8 D33 D13 D3 D31 1 0.33044 -0.22748 -0.22748 0.22502 0.22502 D28 D2 D9 D27 R2 1 -0.18508 -0.18508 -0.17564 -0.17564 0.17356 RFO step: Lambda0=4.865125792D-08 Lambda=-1.46808881D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133977 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000211 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 6.23D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00005 0.00005 2.03309 R2 2.62498 0.00016 0.00000 0.00055 0.00055 2.62553 R3 2.62529 0.00005 0.00000 -0.00006 -0.00006 2.62523 R4 2.03001 0.00001 0.00000 -0.00003 -0.00003 2.02998 R5 2.03328 0.00002 0.00000 0.00009 0.00009 2.03337 R6 2.03328 -0.00001 0.00000 0.00005 0.00005 2.03333 R7 2.03013 0.00003 0.00000 -0.00019 -0.00019 2.02993 R8 3.81816 0.00009 0.00000 -0.00076 -0.00076 3.81740 R9 4.52110 -0.00005 0.00000 -0.00316 -0.00316 4.51795 R10 4.80860 0.00002 0.00000 -0.00458 -0.00458 4.80403 R11 4.52110 -0.00005 0.00000 -0.00316 -0.00316 4.51795 R12 4.80860 0.00002 0.00000 -0.00458 -0.00458 4.80403 R13 2.03305 0.00001 0.00000 0.00005 0.00005 2.03309 R14 2.62529 0.00005 0.00000 -0.00006 -0.00006 2.62523 R15 2.62498 0.00016 0.00000 0.00055 0.00055 2.62553 R16 2.03013 0.00003 0.00000 -0.00019 -0.00019 2.02993 R17 2.03328 -0.00001 0.00000 0.00005 0.00005 2.03333 R18 2.03328 0.00002 0.00000 0.00009 0.00009 2.03337 R19 2.03001 0.00001 0.00000 -0.00003 -0.00003 2.02998 A1 2.06295 -0.00013 0.00000 -0.00075 -0.00075 2.06220 A2 2.06272 -0.00007 0.00000 0.00003 0.00003 2.06275 A3 2.10306 0.00021 0.00000 0.00060 0.00060 2.10365 A4 2.07461 0.00006 0.00000 0.00022 0.00022 2.07482 A5 2.07736 -0.00006 0.00000 -0.00097 -0.00097 2.07639 A6 1.98648 0.00000 0.00000 -0.00011 -0.00011 1.98637 A7 2.07736 -0.00015 0.00000 -0.00108 -0.00108 2.07628 A8 2.07504 0.00005 0.00000 0.00048 0.00048 2.07552 A9 1.77781 0.00010 0.00000 0.00091 0.00091 1.77872 A10 1.58052 0.00001 0.00000 0.00125 0.00125 1.58177 A11 1.98607 0.00008 0.00000 0.00078 0.00078 1.98685 A12 1.75467 0.00003 0.00000 0.00014 0.00014 1.75482 A13 2.14087 -0.00006 0.00000 -0.00114 -0.00114 2.13973 A14 1.27493 0.00005 0.00000 0.00187 0.00187 1.27681 A15 2.06272 -0.00007 0.00000 0.00003 0.00003 2.06275 A16 2.06295 -0.00013 0.00000 -0.00075 -0.00075 2.06220 A17 2.10306 0.00021 0.00000 0.00060 0.00060 2.10365 A18 1.77781 0.00010 0.00000 0.00091 0.00091 1.77872 A19 1.75467 0.00003 0.00000 0.00014 0.00014 1.75482 A20 1.58052 0.00001 0.00000 0.00125 0.00125 1.58177 A21 2.14087 -0.00006 0.00000 -0.00114 -0.00114 2.13973 A22 2.07504 0.00005 0.00000 0.00048 0.00048 2.07552 A23 2.07736 -0.00015 0.00000 -0.00108 -0.00108 2.07628 A24 1.98607 0.00008 0.00000 0.00078 0.00078 1.98685 A25 1.27493 0.00005 0.00000 0.00187 0.00187 1.27681 A26 2.07736 -0.00006 0.00000 -0.00097 -0.00097 2.07639 A27 2.07461 0.00006 0.00000 0.00022 0.00022 2.07482 A28 1.98648 0.00000 0.00000 -0.00011 -0.00011 1.98637 D1 -2.87136 -0.00003 0.00000 0.00032 0.00032 -2.87105 D2 -0.31569 -0.00004 0.00000 -0.00130 -0.00130 -0.31699 D3 0.62494 -0.00004 0.00000 0.00071 0.00071 0.62565 D4 -3.10257 -0.00005 0.00000 -0.00091 -0.00091 -3.10348 D5 0.31466 0.00001 0.00000 -0.00102 -0.00102 0.31364 D6 2.87023 -0.00001 0.00000 -0.00042 -0.00043 2.86981 D7 -1.59265 -0.00003 0.00000 -0.00135 -0.00135 -1.59400 D8 -1.17111 -0.00005 0.00000 -0.00072 -0.00072 -1.17183 D9 3.10158 0.00001 0.00000 -0.00157 -0.00157 3.10001 D10 -0.62603 -0.00001 0.00000 -0.00097 -0.00097 -0.62700 D11 1.19428 -0.00003 0.00000 -0.00190 -0.00189 1.19238 D12 1.61581 -0.00005 0.00000 -0.00126 -0.00126 1.61455 D13 2.24453 0.00008 0.00000 -0.00007 -0.00007 2.24445 D14 -1.45392 -0.00001 0.00000 -0.00010 -0.00010 -1.45402 D15 0.29801 0.00006 0.00000 -0.00137 -0.00137 0.29663 D16 -0.95790 -0.00023 0.00000 0.00116 0.00116 -0.95674 D17 -3.10309 -0.00011 0.00000 0.00195 0.00195 -3.10114 D18 -3.10309 -0.00011 0.00000 0.00195 0.00195 -3.10114 D19 1.03491 0.00001 0.00000 0.00274 0.00274 1.03766 D20 -1.59265 -0.00003 0.00000 -0.00135 -0.00135 -1.59400 D21 -1.17111 -0.00005 0.00000 -0.00072 -0.00072 -1.17183 D22 2.87023 -0.00001 0.00000 -0.00042 -0.00043 2.86981 D23 0.31466 0.00001 0.00000 -0.00102 -0.00102 0.31364 D24 1.19428 -0.00003 0.00000 -0.00190 -0.00189 1.19238 D25 1.61581 -0.00005 0.00000 -0.00126 -0.00126 1.61455 D26 -0.62603 -0.00001 0.00000 -0.00097 -0.00097 -0.62700 D27 3.10158 0.00001 0.00000 -0.00157 -0.00157 3.10001 D28 -0.31569 -0.00004 0.00000 -0.00130 -0.00130 -0.31699 D29 -2.87136 -0.00003 0.00000 0.00032 0.00032 -2.87105 D30 -3.10257 -0.00005 0.00000 -0.00091 -0.00091 -3.10348 D31 0.62494 -0.00004 0.00000 0.00071 0.00071 0.62565 D32 0.29801 0.00006 0.00000 -0.00137 -0.00137 0.29663 D33 2.24453 0.00008 0.00000 -0.00007 -0.00007 2.24445 D34 -1.45392 -0.00001 0.00000 -0.00010 -0.00010 -1.45402 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.004422 0.001800 NO RMS Displacement 0.001340 0.001200 NO Predicted change in Energy=-7.097889D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049508 1.439029 -0.000331 2 1 0 0.976162 1.985656 -0.001315 3 6 0 -0.408800 0.923456 -1.206356 4 1 0 -1.431248 0.601876 -1.278007 5 1 0 -0.011689 1.316822 -2.125796 6 6 0 -0.407395 0.924235 1.206372 7 1 0 -0.006832 1.315968 2.124990 8 1 0 -1.429964 0.603678 1.280443 9 6 0 -0.049508 -1.439029 -0.000331 10 1 0 -0.976162 -1.985656 -0.001315 11 6 0 0.407395 -0.924235 1.206372 12 1 0 1.429964 -0.603678 1.280443 13 1 0 0.006832 -1.315968 2.124990 14 6 0 0.408800 -0.923456 -1.206356 15 1 0 0.011689 -1.316822 -2.125796 16 1 0 1.431248 -0.601876 -1.278007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075867 0.000000 3 C 1.389373 2.120970 0.000000 4 H 2.127421 3.056210 1.074220 0.000000 5 H 2.129854 2.436516 1.076013 1.801400 0.000000 6 C 1.389211 2.121168 2.412729 2.706350 3.378469 7 H 2.129626 2.436377 3.378389 3.757563 4.250789 8 H 2.127682 3.056503 2.707250 2.558451 3.757997 9 C 2.879761 3.574979 2.676737 2.776140 3.480481 10 H 3.574979 4.425257 3.199525 2.921022 4.043513 11 C 2.677543 3.201480 3.146648 3.446994 4.037489 12 H 2.778254 2.924635 3.449255 4.023129 4.167631 13 H 3.479773 4.044935 4.035547 4.162523 5.000111 14 C 2.676737 3.199525 2.019790 2.391139 2.457850 15 H 3.480481 4.043513 2.457850 2.546020 2.633749 16 H 2.776140 2.921022 2.391139 3.105303 2.546020 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074193 1.801644 0.000000 9 C 2.677543 3.479773 2.778254 0.000000 10 H 3.201480 4.044935 2.924635 1.075867 0.000000 11 C 2.020081 2.456411 2.390794 1.389211 2.121168 12 H 2.390794 2.542181 3.104335 2.127682 3.056503 13 H 2.456411 2.631972 2.542181 2.129626 2.436377 14 C 3.146648 4.035547 3.449255 1.389373 2.120970 15 H 4.037489 5.000111 4.167631 2.129854 2.436516 16 H 3.446994 4.162523 4.023129 2.127421 3.056210 11 12 13 14 15 11 C 0.000000 12 H 1.074193 0.000000 13 H 1.075995 1.801644 0.000000 14 C 2.412729 2.707250 3.378389 0.000000 15 H 3.378469 3.757997 4.250789 1.076013 0.000000 16 H 2.706350 2.558451 3.757563 1.074220 1.801400 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264416 1.415394 0.000263 2 1 0 -1.262471 1.817111 0.001246 3 6 0 0.265922 0.974256 1.206287 4 1 0 1.324994 0.809392 1.277939 5 1 0 -0.185611 1.303728 2.125727 6 6 0 0.264416 0.974816 -1.206441 7 1 0 -0.190285 1.302156 -2.125059 8 1 0 1.323455 0.810982 -1.280511 9 6 0 0.264416 -1.415394 0.000263 10 1 0 1.262471 -1.817111 0.001246 11 6 0 -0.264416 -0.974816 -1.206441 12 1 0 -1.323455 -0.810982 -1.280511 13 1 0 0.190285 -1.302156 -2.125059 14 6 0 -0.265922 -0.974256 1.206287 15 1 0 0.185611 -1.303728 2.125727 16 1 0 -1.324994 -0.809392 1.277939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905342 4.0336927 2.4710133 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7546574258 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000036 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320974 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 0.000103441 -0.000153139 0.000016505 2 1 -0.000000365 -0.000000174 0.000036067 3 6 -0.000160804 -0.000051949 -0.000023338 4 1 -0.000041836 0.000056432 0.000002947 5 1 0.000020156 -0.000091356 -0.000026647 6 6 -0.000047809 0.000081465 -0.000010981 7 1 -0.000088156 0.000012014 0.000040691 8 1 -0.000037095 0.000057421 -0.000035245 9 6 -0.000103441 0.000153139 0.000016505 10 1 0.000000365 0.000000174 0.000036067 11 6 0.000047809 -0.000081465 -0.000010981 12 1 0.000037095 -0.000057421 -0.000035245 13 1 0.000088156 -0.000012014 0.000040691 14 6 0.000160804 0.000051949 -0.000023338 15 1 -0.000020156 0.000091356 -0.000026647 16 1 0.000041836 -0.000056432 0.000002947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160804 RMS 0.000065753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000311013 RMS 0.000113796 Search for a saddle point. Step number 10 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12530 -0.00732 0.00939 0.01247 0.01670 Eigenvalues --- 0.01804 0.01922 0.02099 0.02367 0.02995 Eigenvalues --- 0.04316 0.04809 0.05878 0.06596 0.07064 Eigenvalues --- 0.07985 0.08762 0.12619 0.12750 0.13700 Eigenvalues --- 0.14286 0.14803 0.15917 0.16501 0.17768 Eigenvalues --- 0.26036 0.31625 0.32184 0.36904 0.37130 Eigenvalues --- 0.38764 0.39325 0.39541 0.39940 0.40289 Eigenvalues --- 0.40327 0.40631 0.45880 0.65025 0.69850 Eigenvalues --- 0.80997 0.89710 Eigenvectors required to have negative eigenvalues: R8 D31 D3 D13 D33 1 0.28869 0.23913 0.23913 -0.22417 -0.22417 D28 D2 D27 D9 R2 1 -0.21322 -0.21322 -0.19715 -0.19715 0.18908 RFO step: Lambda0=7.305032583D-07 Lambda=-7.31850917D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.06581938 RMS(Int)= 0.00264160 Iteration 2 RMS(Cart)= 0.00455968 RMS(Int)= 0.00100146 Iteration 3 RMS(Cart)= 0.00001222 RMS(Int)= 0.00100143 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00100143 ClnCor: largest displacement from symmetrization is 2.14D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 -0.00011 -0.00011 2.03299 R2 2.62553 0.00013 0.00000 0.00041 0.00041 2.62594 R3 2.62523 -0.00012 0.00000 -0.00323 -0.00323 2.62200 R4 2.02998 0.00002 0.00000 -0.00164 -0.00164 2.02834 R5 2.03337 0.00000 0.00000 0.00005 0.00005 2.03342 R6 2.03333 0.00004 0.00000 0.00121 0.00200 2.03534 R7 2.02993 -0.00009 0.00000 0.00368 0.00422 2.03415 R8 3.81740 -0.00016 0.00000 0.06672 0.06453 3.88193 R9 4.51795 0.00005 0.00000 0.08306 0.08308 4.60103 R10 4.80403 0.00006 0.00000 0.16377 0.16407 4.96809 R11 4.51795 0.00005 0.00000 0.08306 0.08308 4.60103 R12 4.80403 0.00006 0.00000 0.16377 0.16407 4.96809 R13 2.03309 0.00000 0.00000 -0.00011 -0.00011 2.03299 R14 2.62523 -0.00012 0.00000 -0.00323 -0.00323 2.62200 R15 2.62553 0.00013 0.00000 0.00041 0.00041 2.62594 R16 2.02993 -0.00009 0.00000 0.00368 0.00422 2.03415 R17 2.03333 0.00004 0.00000 0.00121 0.00200 2.03534 R18 2.03337 0.00000 0.00000 0.00005 0.00005 2.03342 R19 2.02998 0.00002 0.00000 -0.00164 -0.00164 2.02834 A1 2.06220 0.00021 0.00000 -0.00281 -0.00289 2.05931 A2 2.06275 0.00009 0.00000 0.00911 0.00906 2.07182 A3 2.10365 -0.00031 0.00000 0.00009 0.00003 2.10368 A4 2.07482 -0.00007 0.00000 -0.00049 -0.00055 2.07427 A5 2.07639 0.00010 0.00000 -0.01468 -0.01474 2.06164 A6 1.98637 -0.00002 0.00000 0.00566 0.00559 1.99196 A7 2.07628 0.00023 0.00000 0.02026 0.02041 2.09669 A8 2.07552 -0.00008 0.00000 -0.01668 -0.01755 2.05797 A9 1.77872 -0.00023 0.00000 -0.02329 -0.02298 1.75574 A10 1.58177 -0.00012 0.00000 -0.06519 -0.06357 1.51820 A11 1.98685 -0.00009 0.00000 0.00677 0.00743 1.99429 A12 1.75482 -0.00001 0.00000 -0.00722 -0.00859 1.74622 A13 2.13973 0.00010 0.00000 0.01380 0.00977 2.14950 A14 1.27681 -0.00009 0.00000 -0.04982 -0.05176 1.22504 A15 2.06275 0.00009 0.00000 0.00911 0.00906 2.07182 A16 2.06220 0.00021 0.00000 -0.00281 -0.00289 2.05931 A17 2.10365 -0.00031 0.00000 0.00009 0.00003 2.10368 A18 1.77872 -0.00023 0.00000 -0.02329 -0.02298 1.75574 A19 1.75482 -0.00001 0.00000 -0.00722 -0.00859 1.74622 A20 1.58177 -0.00012 0.00000 -0.06519 -0.06357 1.51820 A21 2.13973 0.00010 0.00000 0.01380 0.00977 2.14950 A22 2.07552 -0.00008 0.00000 -0.01668 -0.01755 2.05797 A23 2.07628 0.00023 0.00000 0.02026 0.02041 2.09669 A24 1.98685 -0.00009 0.00000 0.00677 0.00743 1.99429 A25 1.27681 -0.00009 0.00000 -0.04982 -0.05176 1.22504 A26 2.07639 0.00010 0.00000 -0.01468 -0.01474 2.06164 A27 2.07482 -0.00007 0.00000 -0.00049 -0.00055 2.07427 A28 1.98637 -0.00002 0.00000 0.00566 0.00559 1.99196 D1 -2.87105 0.00004 0.00000 0.02583 0.02577 -2.84528 D2 -0.31699 0.00006 0.00000 0.01031 0.01029 -0.30670 D3 0.62565 0.00006 0.00000 0.00393 0.00396 0.62961 D4 -3.10348 0.00008 0.00000 -0.01158 -0.01153 -3.11501 D5 0.31364 -0.00002 0.00000 0.00865 0.00803 0.32167 D6 2.86981 0.00006 0.00000 0.02984 0.02958 2.89938 D7 -1.59400 0.00005 0.00000 0.02436 0.02559 -1.56841 D8 -1.17183 0.00006 0.00000 -0.00729 -0.00774 -1.17957 D9 3.10001 -0.00002 0.00000 0.02817 0.02761 3.12762 D10 -0.62700 0.00006 0.00000 0.04937 0.04916 -0.57784 D11 1.19238 0.00005 0.00000 0.04388 0.04516 1.23755 D12 1.61455 0.00006 0.00000 0.01224 0.01184 1.62639 D13 2.24445 -0.00021 0.00000 0.00252 0.00107 2.24552 D14 -1.45402 -0.00003 0.00000 0.02755 0.02620 -1.42782 D15 0.29663 -0.00005 0.00000 0.10102 0.09945 0.39608 D16 -0.95674 0.00030 0.00000 -0.09977 -0.10035 -1.05709 D17 -3.10114 0.00014 0.00000 -0.11069 -0.11129 3.07075 D18 -3.10114 0.00014 0.00000 -0.11069 -0.11129 3.07075 D19 1.03766 -0.00003 0.00000 -0.12161 -0.12224 0.91542 D20 -1.59400 0.00005 0.00000 0.02436 0.02559 -1.56841 D21 -1.17183 0.00006 0.00000 -0.00729 -0.00774 -1.17957 D22 2.86981 0.00006 0.00000 0.02984 0.02958 2.89938 D23 0.31364 -0.00002 0.00000 0.00865 0.00803 0.32167 D24 1.19238 0.00005 0.00000 0.04388 0.04516 1.23755 D25 1.61455 0.00006 0.00000 0.01224 0.01184 1.62639 D26 -0.62700 0.00006 0.00000 0.04937 0.04916 -0.57784 D27 3.10001 -0.00002 0.00000 0.02817 0.02761 3.12762 D28 -0.31699 0.00006 0.00000 0.01031 0.01029 -0.30670 D29 -2.87105 0.00004 0.00000 0.02583 0.02577 -2.84528 D30 -3.10348 0.00008 0.00000 -0.01158 -0.01153 -3.11501 D31 0.62565 0.00006 0.00000 0.00393 0.00396 0.62961 D32 0.29663 -0.00005 0.00000 0.10102 0.09945 0.39608 D33 2.24445 -0.00021 0.00000 0.00252 0.00107 2.24552 D34 -1.45402 -0.00003 0.00000 0.02755 0.02620 -1.42782 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.202304 0.001800 NO RMS Displacement 0.068123 0.001200 NO Predicted change in Energy=-6.620130D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053312 1.454089 0.022351 2 1 0 0.974343 2.008805 0.059212 3 6 0 -0.364703 0.965223 -1.209409 4 1 0 -1.386862 0.658830 -1.325143 5 1 0 0.070826 1.388800 -2.097530 6 6 0 -0.451990 0.922317 1.200081 7 1 0 -0.113887 1.297344 2.151442 8 1 0 -1.469955 0.572400 1.198996 9 6 0 -0.053312 -1.454089 0.022351 10 1 0 -0.974343 -2.008805 0.059212 11 6 0 0.451990 -0.922317 1.200081 12 1 0 1.469955 -0.572400 1.198996 13 1 0 0.113887 -1.297344 2.151442 14 6 0 0.364703 -0.965223 -1.209409 15 1 0 -0.070826 -1.388800 -2.097530 16 1 0 1.386862 -0.658830 -1.325143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075810 0.000000 3 C 1.389589 2.119317 0.000000 4 H 2.126565 3.051911 1.073350 0.000000 5 H 2.120959 2.419150 1.076040 1.803966 0.000000 6 C 1.387501 2.125197 2.411452 2.705581 3.371229 7 H 2.141391 2.463300 3.386522 3.756968 4.253969 8 H 2.117123 3.055644 2.678863 2.526985 3.729290 9 C 2.910132 3.612349 2.732630 2.838754 3.548426 10 H 3.612349 4.465262 3.290274 3.033626 4.157840 11 C 2.682032 3.188402 3.167875 3.501165 4.044847 12 H 2.738253 2.864849 3.395684 4.006071 4.083008 13 H 3.479524 4.006050 4.079654 4.262102 5.027027 14 C 2.732630 3.290274 2.063651 2.391427 2.533091 15 H 3.548426 4.157840 2.533091 2.553689 2.781210 16 H 2.838754 3.033626 2.391427 3.070794 2.553689 6 7 8 9 10 6 C 0.000000 7 H 1.077055 0.000000 8 H 1.076427 1.808762 0.000000 9 C 2.682032 3.479524 2.738253 0.000000 10 H 3.188402 4.006050 2.864849 1.075810 0.000000 11 C 2.054228 2.480363 2.434759 1.387501 2.125197 12 H 2.434759 2.629002 3.154938 2.117123 3.055644 13 H 2.480363 2.604667 2.629002 2.141391 2.463300 14 C 3.167875 4.079654 3.395684 1.389589 2.119317 15 H 4.044847 5.027027 4.083008 2.120959 2.419150 16 H 3.501165 4.262102 4.006071 2.126565 3.051911 11 12 13 14 15 11 C 0.000000 12 H 1.076427 0.000000 13 H 1.077055 1.808762 0.000000 14 C 2.411452 2.678863 3.386522 0.000000 15 H 3.371229 3.729290 4.253969 1.076040 0.000000 16 H 2.705581 2.526985 3.756968 1.073350 1.803966 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238501 1.435386 -0.019520 2 1 0 -1.222810 1.867987 -0.056381 3 6 0 0.238501 1.003883 1.212240 4 1 0 1.291411 0.830483 1.327974 5 1 0 -0.247537 1.368396 2.100362 6 6 0 0.330551 0.972471 -1.197250 7 1 0 -0.052660 1.301268 -2.148611 8 1 0 1.384857 0.755367 -1.196165 9 6 0 0.238501 -1.435386 -0.019520 10 1 0 1.222810 -1.867987 -0.056381 11 6 0 -0.330551 -0.972471 -1.197250 12 1 0 -1.384857 -0.755367 -1.196165 13 1 0 0.052660 -1.301268 -2.148611 14 6 0 -0.238501 -1.003883 1.212240 15 1 0 0.247537 -1.368396 2.100362 16 1 0 -1.291411 -0.830483 1.327974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5996485 3.9232742 2.4345517 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6711143931 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.91D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.000000 0.000000 0.009777 Ang= 1.12 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618013145 A.U. after 10 cycles NFock= 10 Conv=0.78D-08 -V/T= 2.0019 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 0.001014797 -0.002302210 -0.002130452 2 1 0.000116669 -0.000240764 0.000937445 3 6 -0.003371352 -0.000055824 0.001863715 4 1 -0.000682916 0.000604852 -0.000270526 5 1 0.000495822 -0.003213032 -0.001088513 6 6 0.000645791 -0.002768553 0.000500542 7 1 0.000092023 0.000232668 -0.001622900 8 1 0.002089559 -0.000533430 0.001810690 9 6 -0.001014797 0.002302210 -0.002130452 10 1 -0.000116669 0.000240764 0.000937445 11 6 -0.000645791 0.002768553 0.000500542 12 1 -0.002089559 0.000533430 0.001810690 13 1 -0.000092023 -0.000232668 -0.001622900 14 6 0.003371352 0.000055824 0.001863715 15 1 -0.000495822 0.003213032 -0.001088513 16 1 0.000682916 -0.000604852 -0.000270526 ------------------------------------------------------------------- Cartesian Forces: Max 0.003371352 RMS 0.001558307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009697560 RMS 0.003231328 Search for a saddle point. Step number 11 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12770 0.00148 0.00939 0.01242 0.01506 Eigenvalues --- 0.01670 0.01924 0.02044 0.02455 0.02993 Eigenvalues --- 0.04294 0.04837 0.05932 0.06497 0.07055 Eigenvalues --- 0.07989 0.08781 0.12678 0.12747 0.13722 Eigenvalues --- 0.14403 0.14852 0.16005 0.16537 0.17794 Eigenvalues --- 0.26036 0.31405 0.32619 0.36819 0.37037 Eigenvalues --- 0.38745 0.39324 0.39640 0.39940 0.40305 Eigenvalues --- 0.40327 0.40881 0.47086 0.65027 0.69918 Eigenvalues --- 0.80993 0.89837 Eigenvectors required to have negative eigenvalues: R8 D31 D3 D13 D33 1 0.29659 0.24857 0.24857 -0.21714 -0.21714 D28 D2 R2 R15 D27 1 -0.21273 -0.21273 0.19135 0.19135 -0.18909 RFO step: Lambda0=3.174244205D-04 Lambda=-2.76770063D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05520566 RMS(Int)= 0.00134987 Iteration 2 RMS(Cart)= 0.00186311 RMS(Int)= 0.00043561 Iteration 3 RMS(Cart)= 0.00000194 RMS(Int)= 0.00043561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043561 ClnCor: largest displacement from symmetrization is 2.74D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03299 0.00001 0.00000 -0.00033 -0.00033 2.03266 R2 2.62594 0.00156 0.00000 -0.00077 -0.00077 2.62517 R3 2.62200 -0.00230 0.00000 0.00499 0.00499 2.62699 R4 2.02834 0.00051 0.00000 0.00232 0.00232 2.03065 R5 2.03342 -0.00017 0.00000 -0.00003 -0.00003 2.03340 R6 2.03534 0.00077 0.00000 -0.00153 -0.00132 2.03402 R7 2.03415 -0.00269 0.00000 -0.00245 -0.00226 2.03190 R8 3.88193 -0.00552 0.00000 -0.05471 -0.05556 3.82637 R9 4.60103 -0.00062 0.00000 -0.03382 -0.03406 4.56697 R10 4.96809 -0.00074 0.00000 -0.04096 -0.04057 4.92752 R11 4.60103 -0.00062 0.00000 -0.03382 -0.03406 4.56697 R12 4.96809 -0.00074 0.00000 -0.04096 -0.04057 4.92752 R13 2.03299 0.00001 0.00000 -0.00033 -0.00033 2.03266 R14 2.62200 -0.00230 0.00000 0.00499 0.00499 2.62699 R15 2.62594 0.00156 0.00000 -0.00077 -0.00077 2.62517 R16 2.03415 -0.00269 0.00000 -0.00245 -0.00226 2.03190 R17 2.03534 0.00077 0.00000 -0.00153 -0.00132 2.03402 R18 2.03342 -0.00017 0.00000 -0.00003 -0.00003 2.03340 R19 2.02834 0.00051 0.00000 0.00232 0.00232 2.03065 A1 2.05931 0.00600 0.00000 0.00863 0.00844 2.06775 A2 2.07182 0.00310 0.00000 -0.00584 -0.00596 2.06586 A3 2.10368 -0.00970 0.00000 -0.01174 -0.01189 2.09179 A4 2.07427 -0.00103 0.00000 0.00018 0.00009 2.07437 A5 2.06164 0.00367 0.00000 0.02168 0.02159 2.08323 A6 1.99196 -0.00119 0.00000 -0.01033 -0.01043 1.98153 A7 2.09669 0.00550 0.00000 -0.01313 -0.01355 2.08314 A8 2.05797 -0.00149 0.00000 0.00496 0.00426 2.06224 A9 1.75574 -0.00621 0.00000 0.01199 0.01214 1.76788 A10 1.51820 -0.00270 0.00000 0.03758 0.03813 1.55633 A11 1.99429 -0.00277 0.00000 -0.01844 -0.01846 1.97582 A12 1.74622 0.00061 0.00000 0.02743 0.02694 1.77317 A13 2.14950 0.00263 0.00000 0.01229 0.01073 2.16024 A14 1.22504 -0.00131 0.00000 0.01615 0.01505 1.24009 A15 2.07182 0.00310 0.00000 -0.00584 -0.00596 2.06586 A16 2.05931 0.00600 0.00000 0.00863 0.00844 2.06775 A17 2.10368 -0.00970 0.00000 -0.01174 -0.01189 2.09179 A18 1.75574 -0.00621 0.00000 0.01199 0.01214 1.76788 A19 1.74622 0.00061 0.00000 0.02743 0.02694 1.77317 A20 1.51820 -0.00270 0.00000 0.03758 0.03813 1.55633 A21 2.14950 0.00263 0.00000 0.01229 0.01073 2.16024 A22 2.05797 -0.00149 0.00000 0.00496 0.00426 2.06224 A23 2.09669 0.00550 0.00000 -0.01313 -0.01355 2.08314 A24 1.99429 -0.00277 0.00000 -0.01844 -0.01846 1.97582 A25 1.22504 -0.00131 0.00000 0.01615 0.01505 1.24009 A26 2.06164 0.00367 0.00000 0.02168 0.02159 2.08323 A27 2.07427 -0.00103 0.00000 0.00018 0.00009 2.07437 A28 1.99196 -0.00119 0.00000 -0.01033 -0.01043 1.98153 D1 -2.84528 -0.00023 0.00000 -0.02134 -0.02144 -2.86672 D2 -0.30670 0.00191 0.00000 -0.00466 -0.00471 -0.31142 D3 0.62961 0.00109 0.00000 0.00950 0.00955 0.63916 D4 -3.11501 0.00322 0.00000 0.02618 0.02628 -3.08873 D5 0.32167 -0.00041 0.00000 0.03804 0.03766 0.35932 D6 2.89938 0.00103 0.00000 -0.01864 -0.01858 2.88081 D7 -1.56841 0.00089 0.00000 0.00162 0.00208 -1.56633 D8 -1.17957 0.00197 0.00000 0.02068 0.02035 -1.15922 D9 3.12762 -0.00122 0.00000 0.00969 0.00940 3.13702 D10 -0.57784 0.00022 0.00000 -0.04699 -0.04683 -0.62468 D11 1.23755 0.00008 0.00000 -0.02674 -0.02618 1.21137 D12 1.62639 0.00117 0.00000 -0.00767 -0.00791 1.61848 D13 2.24552 -0.00590 0.00000 0.00441 0.00394 2.24945 D14 -1.42782 -0.00195 0.00000 -0.04791 -0.04800 -1.47582 D15 0.39608 -0.00281 0.00000 -0.06154 -0.06243 0.33365 D16 -1.05709 0.00919 0.00000 0.06340 0.06325 -0.99384 D17 3.07075 0.00518 0.00000 0.06406 0.06390 3.13465 D18 3.07075 0.00518 0.00000 0.06406 0.06390 3.13465 D19 0.91542 0.00117 0.00000 0.06473 0.06454 0.97996 D20 -1.56841 0.00089 0.00000 0.00162 0.00208 -1.56633 D21 -1.17957 0.00197 0.00000 0.02068 0.02035 -1.15922 D22 2.89938 0.00103 0.00000 -0.01864 -0.01858 2.88081 D23 0.32167 -0.00041 0.00000 0.03804 0.03766 0.35932 D24 1.23755 0.00008 0.00000 -0.02674 -0.02618 1.21137 D25 1.62639 0.00117 0.00000 -0.00767 -0.00791 1.61848 D26 -0.57784 0.00022 0.00000 -0.04699 -0.04683 -0.62468 D27 3.12762 -0.00122 0.00000 0.00969 0.00940 3.13702 D28 -0.30670 0.00191 0.00000 -0.00466 -0.00471 -0.31142 D29 -2.84528 -0.00023 0.00000 -0.02134 -0.02144 -2.86672 D30 -3.11501 0.00322 0.00000 0.02618 0.02628 -3.08873 D31 0.62961 0.00109 0.00000 0.00950 0.00955 0.63916 D32 0.39608 -0.00281 0.00000 -0.06154 -0.06243 0.33365 D33 2.24552 -0.00590 0.00000 0.00441 0.00394 2.24945 D34 -1.42782 -0.00195 0.00000 -0.04791 -0.04800 -1.47582 Item Value Threshold Converged? Maximum Force 0.009698 0.000450 NO RMS Force 0.003231 0.000300 NO Maximum Displacement 0.177307 0.001800 NO RMS Displacement 0.054775 0.001200 NO Predicted change in Energy=-1.299620D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053316 1.438666 0.005304 2 1 0 0.986409 1.973673 0.015267 3 6 0 -0.400628 0.921311 -1.201388 4 1 0 -1.428029 0.616709 -1.281261 5 1 0 0.009624 1.294974 -2.123290 6 6 0 -0.423249 0.919696 1.203660 7 1 0 -0.062929 1.323665 2.133993 8 1 0 -1.450688 0.605762 1.247715 9 6 0 -0.053316 -1.438666 0.005304 10 1 0 -0.986409 -1.973673 0.015267 11 6 0 0.423249 -0.919696 1.203660 12 1 0 1.450688 -0.605762 1.247715 13 1 0 0.062929 -1.323665 2.133993 14 6 0 0.400628 -0.921311 -1.201388 15 1 0 -0.009624 -1.294974 -2.123290 16 1 0 1.428029 -0.616709 -1.281261 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075637 0.000000 3 C 1.389182 2.124050 0.000000 4 H 2.127262 3.058078 1.074576 0.000000 5 H 2.133886 2.447073 1.076027 1.798861 0.000000 6 C 1.390144 2.123742 2.405156 2.697446 3.375916 7 H 2.134961 2.452065 3.376493 3.745296 4.257998 8 H 2.121165 3.054431 2.683339 2.529101 3.737807 9 C 2.879307 3.567237 2.673242 2.787409 3.465207 10 H 3.567237 4.412884 3.194420 2.930203 4.031074 11 C 2.671101 3.178209 3.138844 3.458699 4.018015 12 H 2.770546 2.896199 3.428912 4.022085 4.129545 13 H 3.487390 4.026693 4.047169 4.201425 4.998457 14 C 2.673242 3.194420 2.009295 2.390789 2.432016 15 H 3.465207 4.031074 2.432016 2.524959 2.590019 16 H 2.787409 2.930203 2.390789 3.111010 2.524959 6 7 8 9 10 6 C 0.000000 7 H 1.076356 0.000000 8 H 1.075234 1.796315 0.000000 9 C 2.671101 3.487390 2.770546 0.000000 10 H 3.178209 4.026693 2.896199 1.075637 0.000000 11 C 2.024827 2.476805 2.416734 1.390144 2.123742 12 H 2.416734 2.607531 3.144166 2.121165 3.054431 13 H 2.476805 2.650321 2.607531 2.134961 2.452065 14 C 3.138844 4.047169 3.428912 1.389182 2.124050 15 H 4.018015 4.998457 4.129545 2.133886 2.447073 16 H 3.458699 4.201425 4.022085 2.127262 3.058078 11 12 13 14 15 11 C 0.000000 12 H 1.075234 0.000000 13 H 1.076356 1.796315 0.000000 14 C 2.405156 2.683339 3.376493 0.000000 15 H 3.375916 3.737807 4.257998 1.076027 0.000000 16 H 2.697446 2.529101 3.745296 1.074576 1.798861 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.262217 1.415572 -0.003657 2 1 0 -1.263263 1.809020 -0.013620 3 6 0 0.262217 0.969824 1.203035 4 1 0 1.323018 0.818058 1.282907 5 1 0 -0.198069 1.279773 2.124937 6 6 0 0.284831 0.971521 -1.202013 7 1 0 -0.130467 1.318722 -2.132347 8 1 0 1.347030 0.810527 -1.246068 9 6 0 0.262217 -1.415572 -0.003657 10 1 0 1.263263 -1.809020 -0.013620 11 6 0 -0.284831 -0.971521 -1.202013 12 1 0 -1.347030 -0.810527 -1.246068 13 1 0 0.130467 -1.318722 -2.132347 14 6 0 -0.262217 -0.969824 1.203035 15 1 0 0.198069 -1.279773 2.124937 16 1 0 -1.323018 -0.818058 1.282907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6024158 4.0379564 2.4822109 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9227015450 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.87D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.000000 0.000000 -0.007445 Ang= -0.85 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618994777 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000200664 -0.000689325 0.000902235 2 1 -0.000147129 0.000290476 -0.000125247 3 6 0.000902809 0.000138261 -0.001823601 4 1 0.000227325 -0.000447744 0.000448735 5 1 -0.000123004 0.001340953 0.000389399 6 6 -0.000631254 0.002243210 0.000386586 7 1 0.001761261 -0.001057079 -0.000388248 8 1 0.000920152 -0.001777079 0.000210142 9 6 0.000200664 0.000689325 0.000902235 10 1 0.000147129 -0.000290476 -0.000125247 11 6 0.000631254 -0.002243210 0.000386586 12 1 -0.000920152 0.001777079 0.000210142 13 1 -0.001761261 0.001057079 -0.000388248 14 6 -0.000902809 -0.000138261 -0.001823601 15 1 0.000123004 -0.001340953 0.000389399 16 1 -0.000227325 0.000447744 0.000448735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002243210 RMS 0.000958042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003891960 RMS 0.001142242 Search for a saddle point. Step number 12 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13338 0.00489 0.00939 0.01255 0.01468 Eigenvalues --- 0.01669 0.01910 0.02073 0.02448 0.02993 Eigenvalues --- 0.04316 0.04852 0.06110 0.06511 0.07036 Eigenvalues --- 0.08018 0.08724 0.12749 0.12832 0.13670 Eigenvalues --- 0.14417 0.14751 0.16006 0.16474 0.17754 Eigenvalues --- 0.26031 0.31450 0.33156 0.36871 0.37048 Eigenvalues --- 0.38763 0.39324 0.39698 0.39940 0.40311 Eigenvalues --- 0.40327 0.41088 0.49529 0.65022 0.70018 Eigenvalues --- 0.80990 0.90097 Eigenvectors required to have negative eigenvalues: R8 D31 D3 D13 D33 1 -0.30909 -0.22735 -0.22735 0.22489 0.22489 D28 D2 D27 D9 R2 1 0.19699 0.19699 0.19245 0.19245 -0.18925 RFO step: Lambda0=2.852473799D-05 Lambda=-7.48191665D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02754856 RMS(Int)= 0.00063365 Iteration 2 RMS(Cart)= 0.00110260 RMS(Int)= 0.00020540 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00020540 ClnCor: largest displacement from symmetrization is 1.00D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03266 0.00002 0.00000 0.00091 0.00091 2.03356 R2 2.62517 0.00014 0.00000 0.00403 0.00403 2.62921 R3 2.62699 0.00064 0.00000 -0.00110 -0.00110 2.62589 R4 2.03065 -0.00012 0.00000 -0.00032 -0.00032 2.03034 R5 2.03340 0.00009 0.00000 0.00030 0.00030 2.03370 R6 2.03402 -0.00027 0.00000 -0.00029 -0.00014 2.03388 R7 2.03190 0.00085 0.00000 -0.00137 -0.00125 2.03064 R8 3.82637 0.00173 0.00000 -0.02112 -0.02152 3.80484 R9 4.56697 -0.00043 0.00000 -0.05391 -0.05384 4.51312 R10 4.92752 -0.00114 0.00000 -0.12076 -0.12078 4.80674 R11 4.56697 -0.00043 0.00000 -0.05391 -0.05384 4.51312 R12 4.92752 -0.00114 0.00000 -0.12076 -0.12078 4.80674 R13 2.03266 0.00002 0.00000 0.00091 0.00091 2.03356 R14 2.62699 0.00064 0.00000 -0.00110 -0.00110 2.62589 R15 2.62517 0.00014 0.00000 0.00403 0.00403 2.62921 R16 2.03190 0.00085 0.00000 -0.00137 -0.00125 2.03064 R17 2.03402 -0.00027 0.00000 -0.00029 -0.00014 2.03388 R18 2.03340 0.00009 0.00000 0.00030 0.00030 2.03370 R19 2.03065 -0.00012 0.00000 -0.00032 -0.00032 2.03034 A1 2.06775 -0.00217 0.00000 -0.00981 -0.00981 2.05794 A2 2.06586 -0.00138 0.00000 -0.00615 -0.00614 2.05972 A3 2.09179 0.00389 0.00000 0.01540 0.01541 2.10720 A4 2.07437 0.00008 0.00000 -0.00401 -0.00411 2.07025 A5 2.08323 -0.00133 0.00000 -0.01355 -0.01366 2.06958 A6 1.98153 0.00074 0.00000 0.00519 0.00507 1.98660 A7 2.08314 -0.00188 0.00000 -0.01328 -0.01323 2.06991 A8 2.06224 0.00056 0.00000 0.01196 0.01174 2.07397 A9 1.76788 0.00206 0.00000 0.01485 0.01493 1.78282 A10 1.55633 0.00107 0.00000 0.03212 0.03247 1.58881 A11 1.97582 0.00111 0.00000 0.00985 0.00991 1.98574 A12 1.77317 -0.00030 0.00000 -0.00959 -0.00982 1.76335 A13 2.16024 -0.00107 0.00000 -0.01634 -0.01719 2.14305 A14 1.24009 0.00093 0.00000 0.03723 0.03692 1.27701 A15 2.06586 -0.00138 0.00000 -0.00615 -0.00614 2.05972 A16 2.06775 -0.00217 0.00000 -0.00981 -0.00981 2.05794 A17 2.09179 0.00389 0.00000 0.01540 0.01541 2.10720 A18 1.76788 0.00206 0.00000 0.01485 0.01493 1.78282 A19 1.77317 -0.00030 0.00000 -0.00959 -0.00982 1.76335 A20 1.55633 0.00107 0.00000 0.03212 0.03247 1.58881 A21 2.16024 -0.00107 0.00000 -0.01634 -0.01719 2.14305 A22 2.06224 0.00056 0.00000 0.01196 0.01174 2.07397 A23 2.08314 -0.00188 0.00000 -0.01328 -0.01323 2.06991 A24 1.97582 0.00111 0.00000 0.00985 0.00991 1.98574 A25 1.24009 0.00093 0.00000 0.03723 0.03692 1.27701 A26 2.08323 -0.00133 0.00000 -0.01355 -0.01366 2.06958 A27 2.07437 0.00008 0.00000 -0.00401 -0.00411 2.07025 A28 1.98153 0.00074 0.00000 0.00519 0.00507 1.98660 D1 -2.86672 0.00000 0.00000 -0.00232 -0.00235 -2.86907 D2 -0.31142 -0.00070 0.00000 -0.02343 -0.02341 -0.33482 D3 0.63916 -0.00074 0.00000 0.00073 0.00070 0.63985 D4 -3.08873 -0.00144 0.00000 -0.02039 -0.02036 -3.10908 D5 0.35932 -0.00034 0.00000 -0.03205 -0.03211 0.32722 D6 2.88081 -0.00030 0.00000 -0.01392 -0.01404 2.86676 D7 -1.56633 -0.00058 0.00000 -0.02474 -0.02447 -1.59080 D8 -1.15922 -0.00064 0.00000 -0.00714 -0.00722 -1.16644 D9 3.13702 0.00023 0.00000 -0.03585 -0.03591 3.10112 D10 -0.62468 0.00027 0.00000 -0.01773 -0.01785 -0.64252 D11 1.21137 -0.00001 0.00000 -0.02854 -0.02827 1.18309 D12 1.61848 -0.00006 0.00000 -0.01094 -0.01103 1.60746 D13 2.24945 0.00173 0.00000 -0.00162 -0.00208 2.24738 D14 -1.47582 0.00075 0.00000 0.00742 0.00718 -1.46864 D15 0.33365 0.00052 0.00000 -0.04577 -0.04580 0.28785 D16 -0.99384 -0.00239 0.00000 0.04552 0.04530 -0.94854 D17 3.13465 -0.00102 0.00000 0.05795 0.05781 -3.09072 D18 3.13465 -0.00102 0.00000 0.05795 0.05781 -3.09072 D19 0.97996 0.00035 0.00000 0.07037 0.07032 1.05028 D20 -1.56633 -0.00058 0.00000 -0.02474 -0.02447 -1.59080 D21 -1.15922 -0.00064 0.00000 -0.00714 -0.00722 -1.16644 D22 2.88081 -0.00030 0.00000 -0.01392 -0.01404 2.86676 D23 0.35932 -0.00034 0.00000 -0.03205 -0.03211 0.32722 D24 1.21137 -0.00001 0.00000 -0.02854 -0.02827 1.18309 D25 1.61848 -0.00006 0.00000 -0.01094 -0.01103 1.60746 D26 -0.62468 0.00027 0.00000 -0.01773 -0.01785 -0.64252 D27 3.13702 0.00023 0.00000 -0.03585 -0.03591 3.10112 D28 -0.31142 -0.00070 0.00000 -0.02343 -0.02341 -0.33482 D29 -2.86672 0.00000 0.00000 -0.00232 -0.00235 -2.86907 D30 -3.08873 -0.00144 0.00000 -0.02039 -0.02036 -3.10908 D31 0.63916 -0.00074 0.00000 0.00073 0.00070 0.63985 D32 0.33365 0.00052 0.00000 -0.04577 -0.04580 0.28785 D33 2.24945 0.00173 0.00000 -0.00162 -0.00208 2.24738 D34 -1.47582 0.00075 0.00000 0.00742 0.00718 -1.46864 Item Value Threshold Converged? Maximum Force 0.003892 0.000450 NO RMS Force 0.001142 0.000300 NO Maximum Displacement 0.112691 0.001800 NO RMS Displacement 0.027619 0.001200 NO Predicted change in Energy=-3.878851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045013 1.438958 -0.000429 2 1 0 0.973156 1.983541 -0.002652 3 6 0 -0.408572 0.920125 -1.209080 4 1 0 -1.432564 0.602912 -1.280982 5 1 0 -0.014122 1.326551 -2.124177 6 6 0 -0.405207 0.921569 1.208078 7 1 0 -0.003295 1.323277 2.122126 8 1 0 -1.429231 0.605615 1.287117 9 6 0 -0.045013 -1.438958 -0.000429 10 1 0 -0.973156 -1.983541 -0.002652 11 6 0 0.405207 -0.921569 1.208078 12 1 0 1.429231 -0.605615 1.287117 13 1 0 0.003295 -1.323277 2.122126 14 6 0 0.408572 -0.920125 -1.209080 15 1 0 0.014122 -1.326551 -2.124177 16 1 0 1.432564 -0.602912 -1.280982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076116 0.000000 3 C 1.391317 2.120258 0.000000 4 H 2.126505 3.054138 1.074409 0.000000 5 H 2.127542 2.430478 1.076186 1.801835 0.000000 6 C 1.389561 2.119796 2.417160 2.711536 3.379479 7 H 2.126254 2.429832 3.379898 3.760702 4.246318 8 H 2.127353 3.055102 2.715079 2.568102 3.762872 9 C 2.879325 3.570739 2.675498 2.781070 3.487019 10 H 3.570739 4.418809 3.194605 2.921459 4.046891 11 C 2.676251 3.198140 3.145906 3.449183 4.041510 12 H 2.784621 2.928350 3.454910 4.030575 4.177733 13 H 3.483809 4.048500 4.037254 4.165698 5.005295 14 C 2.675498 3.194605 2.013517 2.390522 2.462444 15 H 3.487019 4.046891 2.462444 2.554742 2.653253 16 H 2.781070 2.921459 2.390522 3.108532 2.554742 6 7 8 9 10 6 C 0.000000 7 H 1.076283 0.000000 8 H 1.074569 1.801547 0.000000 9 C 2.676251 3.483809 2.784621 0.000000 10 H 3.198140 4.048500 2.928350 1.076116 0.000000 11 C 2.013437 2.457985 2.388242 1.389561 2.119796 12 H 2.388242 2.543618 3.104493 2.127353 3.055102 13 H 2.457985 2.646562 2.543618 2.126254 2.429832 14 C 3.145906 4.037254 3.454910 1.391317 2.120258 15 H 4.041510 5.005295 4.177733 2.127542 2.430478 16 H 3.449183 4.165698 4.030575 2.126505 3.054138 11 12 13 14 15 11 C 0.000000 12 H 1.074569 0.000000 13 H 1.076283 1.801547 0.000000 14 C 2.417160 2.715079 3.379898 0.000000 15 H 3.379479 3.762872 4.246318 1.076186 0.000000 16 H 2.711536 2.568102 3.760702 1.074409 1.801835 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.261556 1.415703 0.000118 2 1 0 -1.261227 1.814049 0.002341 3 6 0 0.265101 0.971228 1.208769 4 1 0 1.325226 0.812107 1.280671 5 1 0 -0.186142 1.313502 2.123866 6 6 0 0.261556 0.972147 -1.208389 7 1 0 -0.196351 1.308632 -2.122437 8 1 0 1.321523 0.814277 -1.287428 9 6 0 0.261556 -1.415703 0.000118 10 1 0 1.261227 -1.814049 0.002341 11 6 0 -0.261556 -0.972147 -1.208389 12 1 0 -1.321523 -0.814277 -1.287428 13 1 0 0.196351 -1.308632 -2.122437 14 6 0 -0.265101 -0.971228 1.208769 15 1 0 0.186142 -1.313502 2.123866 16 1 0 -1.325226 -0.812107 1.280671 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5831907 4.0419209 2.4697452 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7282872377 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002494 Ang= -0.29 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619248462 A.U. after 11 cycles NFock= 11 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 0.001438777 -0.001198891 -0.000743340 2 1 -0.000230661 0.000337026 0.000094340 3 6 -0.000793252 0.000902619 0.001454568 4 1 0.000083535 -0.000306819 -0.000313154 5 1 0.000144732 -0.000946729 -0.000303967 6 6 -0.001190636 0.001371817 -0.000406643 7 1 -0.000020779 -0.000716270 0.000221714 8 1 0.000225845 -0.000232766 -0.000003517 9 6 -0.001438777 0.001198891 -0.000743340 10 1 0.000230661 -0.000337026 0.000094340 11 6 0.001190636 -0.001371817 -0.000406643 12 1 -0.000225845 0.000232766 -0.000003517 13 1 0.000020779 0.000716270 0.000221714 14 6 0.000793252 -0.000902619 0.001454568 15 1 -0.000144732 0.000946729 -0.000303967 16 1 -0.000083535 0.000306819 -0.000313154 ------------------------------------------------------------------- Cartesian Forces: Max 0.001454568 RMS 0.000739845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002342890 RMS 0.000715849 Search for a saddle point. Step number 13 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13364 0.00497 0.00939 0.01310 0.01528 Eigenvalues --- 0.01669 0.01917 0.02032 0.02616 0.02990 Eigenvalues --- 0.04297 0.04850 0.06303 0.06576 0.07047 Eigenvalues --- 0.08114 0.08744 0.12747 0.13033 0.13680 Eigenvalues --- 0.14476 0.14765 0.16139 0.16479 0.17860 Eigenvalues --- 0.26030 0.31611 0.33436 0.36979 0.37119 Eigenvalues --- 0.38797 0.39324 0.39735 0.39940 0.40327 Eigenvalues --- 0.40328 0.41405 0.49848 0.65023 0.70028 Eigenvalues --- 0.80994 0.90837 Eigenvectors required to have negative eigenvalues: R8 D31 D3 D28 D2 1 -0.27985 -0.24104 -0.24104 0.21831 0.21831 D13 D33 R2 R15 D27 1 0.21695 0.21695 -0.20108 -0.20108 0.19802 RFO step: Lambda0=1.429718740D-05 Lambda=-1.68210233D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00718720 RMS(Int)= 0.00008254 Iteration 2 RMS(Cart)= 0.00015922 RMS(Int)= 0.00004063 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004063 ClnCor: largest displacement from symmetrization is 5.68D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03356 -0.00003 0.00000 -0.00049 -0.00049 2.03307 R2 2.62921 -0.00041 0.00000 -0.00423 -0.00423 2.62498 R3 2.62589 -0.00041 0.00000 -0.00080 -0.00080 2.62509 R4 2.03034 0.00003 0.00000 -0.00037 -0.00037 2.02997 R5 2.03370 -0.00005 0.00000 -0.00047 -0.00047 2.03323 R6 2.03388 0.00019 0.00000 -0.00061 -0.00060 2.03328 R7 2.03064 -0.00038 0.00000 -0.00062 -0.00062 2.03003 R8 3.80484 -0.00076 0.00000 0.01705 0.01701 3.82185 R9 4.51312 0.00002 0.00000 0.00954 0.00950 4.52263 R10 4.80674 0.00004 0.00000 0.00817 0.00820 4.81495 R11 4.51312 0.00002 0.00000 0.00954 0.00950 4.52263 R12 4.80674 0.00004 0.00000 0.00817 0.00820 4.81495 R13 2.03356 -0.00003 0.00000 -0.00049 -0.00049 2.03307 R14 2.62589 -0.00041 0.00000 -0.00080 -0.00080 2.62509 R15 2.62921 -0.00041 0.00000 -0.00423 -0.00423 2.62498 R16 2.03064 -0.00038 0.00000 -0.00062 -0.00062 2.03003 R17 2.03388 0.00019 0.00000 -0.00061 -0.00060 2.03328 R18 2.03370 -0.00005 0.00000 -0.00047 -0.00047 2.03323 R19 2.03034 0.00003 0.00000 -0.00037 -0.00037 2.02997 A1 2.05794 0.00121 0.00000 0.00514 0.00511 2.06305 A2 2.05972 0.00099 0.00000 0.00318 0.00315 2.06286 A3 2.10720 -0.00234 0.00000 -0.00367 -0.00370 2.10349 A4 2.07025 0.00035 0.00000 0.00401 0.00393 2.07418 A5 2.06958 0.00092 0.00000 0.00754 0.00745 2.07703 A6 1.98660 -0.00053 0.00000 0.00079 0.00069 1.98729 A7 2.06991 0.00114 0.00000 0.00782 0.00776 2.07767 A8 2.07397 0.00003 0.00000 0.00102 0.00095 2.07492 A9 1.78282 -0.00155 0.00000 -0.00658 -0.00655 1.77627 A10 1.58881 -0.00105 0.00000 -0.01166 -0.01162 1.57719 A11 1.98574 -0.00054 0.00000 0.00122 0.00119 1.98693 A12 1.76335 -0.00006 0.00000 -0.00792 -0.00794 1.75540 A13 2.14305 0.00036 0.00000 -0.00284 -0.00292 2.14013 A14 1.27701 -0.00032 0.00000 -0.00261 -0.00268 1.27433 A15 2.05972 0.00099 0.00000 0.00318 0.00315 2.06286 A16 2.05794 0.00121 0.00000 0.00514 0.00511 2.06305 A17 2.10720 -0.00234 0.00000 -0.00367 -0.00370 2.10349 A18 1.78282 -0.00155 0.00000 -0.00658 -0.00655 1.77627 A19 1.76335 -0.00006 0.00000 -0.00792 -0.00794 1.75540 A20 1.58881 -0.00105 0.00000 -0.01166 -0.01162 1.57719 A21 2.14305 0.00036 0.00000 -0.00284 -0.00292 2.14013 A22 2.07397 0.00003 0.00000 0.00102 0.00095 2.07492 A23 2.06991 0.00114 0.00000 0.00782 0.00776 2.07767 A24 1.98574 -0.00054 0.00000 0.00122 0.00119 1.98693 A25 1.27701 -0.00032 0.00000 -0.00261 -0.00268 1.27433 A26 2.06958 0.00092 0.00000 0.00754 0.00745 2.07703 A27 2.07025 0.00035 0.00000 0.00401 0.00393 2.07418 A28 1.98660 -0.00053 0.00000 0.00079 0.00069 1.98729 D1 -2.86907 -0.00042 0.00000 -0.00114 -0.00116 -2.87022 D2 -0.33482 0.00068 0.00000 0.02060 0.02063 -0.31419 D3 0.63985 -0.00021 0.00000 -0.01590 -0.01593 0.62392 D4 -3.10908 0.00090 0.00000 0.00584 0.00586 -3.10323 D5 0.32722 -0.00058 0.00000 -0.01144 -0.01149 0.31572 D6 2.86676 0.00035 0.00000 0.00672 0.00674 2.87350 D7 -1.59080 0.00003 0.00000 -0.00080 -0.00078 -1.59158 D8 -1.16644 0.00006 0.00000 -0.00473 -0.00472 -1.17116 D9 3.10112 -0.00075 0.00000 0.00374 0.00368 3.10480 D10 -0.64252 0.00018 0.00000 0.02190 0.02192 -0.62061 D11 1.18309 -0.00014 0.00000 0.01437 0.01440 1.19749 D12 1.60746 -0.00012 0.00000 0.01045 0.01046 1.61792 D13 2.24738 -0.00145 0.00000 -0.00449 -0.00452 2.24286 D14 -1.46864 -0.00002 0.00000 0.01502 0.01500 -1.45364 D15 0.28785 -0.00025 0.00000 0.01412 0.01407 0.30192 D16 -0.94854 0.00097 0.00000 -0.01349 -0.01349 -0.96203 D17 -3.09072 0.00033 0.00000 -0.01653 -0.01655 -3.10727 D18 -3.09072 0.00033 0.00000 -0.01653 -0.01655 -3.10727 D19 1.05028 -0.00032 0.00000 -0.01958 -0.01961 1.03067 D20 -1.59080 0.00003 0.00000 -0.00080 -0.00078 -1.59158 D21 -1.16644 0.00006 0.00000 -0.00473 -0.00472 -1.17116 D22 2.86676 0.00035 0.00000 0.00672 0.00674 2.87350 D23 0.32722 -0.00058 0.00000 -0.01144 -0.01149 0.31572 D24 1.18309 -0.00014 0.00000 0.01437 0.01440 1.19749 D25 1.60746 -0.00012 0.00000 0.01045 0.01046 1.61792 D26 -0.64252 0.00018 0.00000 0.02190 0.02192 -0.62061 D27 3.10112 -0.00075 0.00000 0.00374 0.00368 3.10480 D28 -0.33482 0.00068 0.00000 0.02060 0.02063 -0.31419 D29 -2.86907 -0.00042 0.00000 -0.00114 -0.00116 -2.87022 D30 -3.10908 0.00090 0.00000 0.00584 0.00586 -3.10323 D31 0.63985 -0.00021 0.00000 -0.01590 -0.01593 0.62392 D32 0.28785 -0.00025 0.00000 0.01412 0.01407 0.30192 D33 2.24738 -0.00145 0.00000 -0.00449 -0.00452 2.24286 D34 -1.46864 -0.00002 0.00000 0.01502 0.01500 -1.45364 Item Value Threshold Converged? Maximum Force 0.002343 0.000450 NO RMS Force 0.000716 0.000300 NO Maximum Displacement 0.021024 0.001800 NO RMS Displacement 0.007175 0.001200 NO Predicted change in Energy=-7.757615D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049789 1.438588 0.000365 2 1 0 0.976750 1.984671 0.001426 3 6 0 -0.408367 0.925257 -1.206337 4 1 0 -1.431326 0.605416 -1.278398 5 1 0 -0.009166 1.317430 -2.125292 6 6 0 -0.410297 0.924240 1.205962 7 1 0 -0.014014 1.316254 2.126283 8 1 0 -1.432442 0.601261 1.275991 9 6 0 -0.049789 -1.438588 0.000365 10 1 0 -0.976750 -1.984671 0.001426 11 6 0 0.410297 -0.924240 1.205962 12 1 0 1.432442 -0.601261 1.275991 13 1 0 0.014014 -1.316254 2.126283 14 6 0 0.408367 -0.925257 -1.206337 15 1 0 0.009166 -1.317430 -2.125292 16 1 0 1.431326 -0.605416 -1.278398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389081 2.121226 0.000000 4 H 2.126761 3.055998 1.074214 0.000000 5 H 2.129923 2.437247 1.075936 1.801869 0.000000 6 C 1.389136 2.121161 2.412301 2.704847 3.378278 7 H 2.130391 2.437912 3.378573 3.755785 4.251578 8 H 2.127287 3.056558 2.704747 2.554393 3.755974 9 C 2.878899 3.573862 2.678147 2.778818 3.480762 10 H 3.573862 4.424007 3.201474 2.924575 4.045123 11 C 2.677011 3.198991 3.148022 3.450141 4.037114 12 H 2.774876 2.918770 3.446852 4.022703 4.162732 13 H 3.479938 4.042028 4.038458 4.168175 5.001272 14 C 2.678147 3.201474 2.022735 2.394289 2.459361 15 H 3.480762 4.045123 2.459361 2.547466 2.634924 16 H 2.778818 2.924575 2.394289 3.108197 2.547466 6 7 8 9 10 6 C 0.000000 7 H 1.075968 0.000000 8 H 1.074243 1.801708 0.000000 9 C 2.677011 3.479938 2.774876 0.000000 10 H 3.198991 4.042028 2.918770 1.075855 0.000000 11 C 2.022438 2.459034 2.393271 1.389136 2.121161 12 H 2.393271 2.547960 3.107028 2.127287 3.056558 13 H 2.459034 2.632658 2.547960 2.130391 2.437912 14 C 3.148022 4.038458 3.446852 1.389081 2.121226 15 H 4.037114 5.001272 4.162732 2.129923 2.437247 16 H 3.450141 4.168175 4.022703 2.126761 3.055998 11 12 13 14 15 11 C 0.000000 12 H 1.074243 0.000000 13 H 1.075968 1.801708 0.000000 14 C 2.412301 2.704747 3.378573 0.000000 15 H 3.378278 3.755974 4.251578 1.075936 0.000000 16 H 2.704847 2.554393 3.755785 1.074214 1.801869 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.264981 1.414850 -0.000367 2 1 0 -1.263357 1.815734 -0.001428 3 6 0 0.264981 0.976037 1.206335 4 1 0 1.324338 0.813234 1.278396 5 1 0 -0.188522 1.303904 2.125290 6 6 0 0.267042 0.975322 -1.205965 7 1 0 -0.183552 1.303469 -2.126286 8 1 0 1.326065 0.809294 -1.275993 9 6 0 0.264981 -1.414850 -0.000367 10 1 0 1.263357 -1.815734 -0.001428 11 6 0 -0.267042 -0.975322 -1.205965 12 1 0 -1.326065 -0.809294 -1.275993 13 1 0 0.183552 -1.303469 -2.126286 14 6 0 -0.264981 -0.976037 1.206335 15 1 0 0.188522 -1.303904 2.125290 16 1 0 -1.324338 -0.813234 1.278396 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905674 4.0299727 2.4705478 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7241468102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.93D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000071 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320784 A.U. after 10 cycles NFock= 10 Conv=0.99D-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 -0.000029037 0.000177278 0.000100174 2 1 0.000000435 -0.000009883 0.000005659 3 6 0.000072464 -0.000142711 0.000062179 4 1 0.000020833 -0.000079494 -0.000083573 5 1 -0.000015109 -0.000043079 -0.000044459 6 6 0.000071644 -0.000166806 -0.000048279 7 1 0.000031313 -0.000027916 -0.000011383 8 1 0.000001647 0.000079028 0.000019682 9 6 0.000029037 -0.000177278 0.000100174 10 1 -0.000000435 0.000009883 0.000005659 11 6 -0.000071644 0.000166806 -0.000048279 12 1 -0.000001647 -0.000079028 0.000019682 13 1 -0.000031313 0.000027916 -0.000011383 14 6 -0.000072464 0.000142711 0.000062179 15 1 0.000015109 0.000043079 -0.000044459 16 1 -0.000020833 0.000079494 -0.000083573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177278 RMS 0.000074591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000221702 RMS 0.000096040 Search for a saddle point. Step number 14 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13512 0.00558 0.00939 0.01088 0.01670 Eigenvalues --- 0.01822 0.01922 0.02087 0.02890 0.02995 Eigenvalues --- 0.04318 0.04938 0.06551 0.06593 0.07065 Eigenvalues --- 0.08290 0.08766 0.12750 0.13451 0.13704 Eigenvalues --- 0.14511 0.14811 0.16260 0.16505 0.18537 Eigenvalues --- 0.26038 0.31618 0.33614 0.37009 0.37125 Eigenvalues --- 0.38808 0.39325 0.39742 0.39940 0.40327 Eigenvalues --- 0.40332 0.41461 0.51299 0.65026 0.70088 Eigenvalues --- 0.80997 0.92157 Eigenvectors required to have negative eigenvalues: R8 D31 D3 D13 D33 1 0.28459 0.23619 0.23619 -0.22259 -0.22259 D28 D2 R2 R15 D27 1 -0.21538 -0.21538 0.20015 0.20015 -0.19553 RFO step: Lambda0=5.673353195D-07 Lambda=-5.53062038D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00268228 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 ClnCor: largest displacement from symmetrization is 4.13D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03305 R2 2.62498 0.00013 0.00000 0.00055 0.00055 2.62553 R3 2.62509 -0.00005 0.00000 0.00022 0.00022 2.62530 R4 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 R5 2.03323 0.00002 0.00000 0.00016 0.00016 2.03338 R6 2.03328 0.00004 0.00000 0.00005 0.00005 2.03334 R7 2.03003 -0.00002 0.00000 -0.00009 -0.00009 2.02993 R8 3.82185 -0.00022 0.00000 -0.00581 -0.00581 3.81605 R9 4.52263 -0.00006 0.00000 -0.00407 -0.00407 4.51856 R10 4.81495 0.00002 0.00000 -0.00877 -0.00877 4.80617 R11 4.52263 -0.00006 0.00000 -0.00407 -0.00407 4.51856 R12 4.81495 0.00002 0.00000 -0.00877 -0.00877 4.80617 R13 2.03307 0.00000 0.00000 -0.00002 -0.00002 2.03305 R14 2.62509 -0.00005 0.00000 0.00022 0.00022 2.62530 R15 2.62498 0.00013 0.00000 0.00055 0.00055 2.62553 R16 2.03003 -0.00002 0.00000 -0.00009 -0.00009 2.02993 R17 2.03328 0.00004 0.00000 0.00005 0.00005 2.03334 R18 2.03323 0.00002 0.00000 0.00016 0.00016 2.03338 R19 2.02997 0.00001 0.00000 0.00006 0.00006 2.03003 A1 2.06305 0.00004 0.00000 -0.00048 -0.00048 2.06256 A2 2.06286 0.00008 0.00000 -0.00014 -0.00015 2.06272 A3 2.10349 -0.00016 0.00000 -0.00069 -0.00069 2.10280 A4 2.07418 0.00013 0.00000 0.00113 0.00113 2.07531 A5 2.07703 0.00004 0.00000 0.00020 0.00020 2.07723 A6 1.98729 -0.00009 0.00000 -0.00114 -0.00114 1.98615 A7 2.07767 0.00007 0.00000 -0.00069 -0.00069 2.07698 A8 2.07492 0.00004 0.00000 0.00010 0.00009 2.07501 A9 1.77627 -0.00021 0.00000 0.00177 0.00177 1.77804 A10 1.57719 -0.00017 0.00000 0.00300 0.00300 1.58018 A11 1.98693 -0.00006 0.00000 -0.00029 -0.00028 1.98664 A12 1.75540 0.00005 0.00000 -0.00093 -0.00093 1.75447 A13 2.14013 0.00008 0.00000 0.00075 0.00075 2.14088 A14 1.27433 -0.00006 0.00000 0.00062 0.00062 1.27495 A15 2.06286 0.00008 0.00000 -0.00014 -0.00015 2.06272 A16 2.06305 0.00004 0.00000 -0.00048 -0.00048 2.06256 A17 2.10349 -0.00016 0.00000 -0.00069 -0.00069 2.10280 A18 1.77627 -0.00021 0.00000 0.00177 0.00177 1.77804 A19 1.75540 0.00005 0.00000 -0.00093 -0.00093 1.75447 A20 1.57719 -0.00017 0.00000 0.00300 0.00300 1.58018 A21 2.14013 0.00008 0.00000 0.00075 0.00075 2.14088 A22 2.07492 0.00004 0.00000 0.00010 0.00009 2.07501 A23 2.07767 0.00007 0.00000 -0.00069 -0.00069 2.07698 A24 1.98693 -0.00006 0.00000 -0.00029 -0.00028 1.98664 A25 1.27433 -0.00006 0.00000 0.00062 0.00062 1.27495 A26 2.07703 0.00004 0.00000 0.00020 0.00020 2.07723 A27 2.07418 0.00013 0.00000 0.00113 0.00113 2.07531 A28 1.98729 -0.00009 0.00000 -0.00114 -0.00114 1.98615 D1 -2.87022 -0.00013 0.00000 -0.00332 -0.00332 -2.87355 D2 -0.31419 -0.00002 0.00000 -0.00334 -0.00334 -0.31753 D3 0.62392 -0.00001 0.00000 0.00085 0.00085 0.62477 D4 -3.10323 0.00009 0.00000 0.00084 0.00084 -3.10239 D5 0.31572 -0.00007 0.00000 0.00074 0.00074 0.31646 D6 2.87350 -0.00001 0.00000 -0.00097 -0.00098 2.87253 D7 -1.59158 -0.00002 0.00000 0.00099 0.00099 -1.59060 D8 -1.17116 -0.00001 0.00000 0.00211 0.00211 -1.16905 D9 3.10480 -0.00020 0.00000 -0.00350 -0.00350 3.10130 D10 -0.62061 -0.00013 0.00000 -0.00522 -0.00522 -0.62582 D11 1.19749 -0.00014 0.00000 -0.00326 -0.00326 1.19424 D12 1.61792 -0.00013 0.00000 -0.00213 -0.00213 1.61578 D13 2.24286 -0.00018 0.00000 0.00214 0.00214 2.24500 D14 -1.45364 -0.00008 0.00000 0.00037 0.00037 -1.45328 D15 0.30192 -0.00004 0.00000 -0.00294 -0.00294 0.29898 D16 -0.96203 0.00003 0.00000 0.00311 0.00311 -0.95893 D17 -3.10727 0.00001 0.00000 0.00357 0.00357 -3.10371 D18 -3.10727 0.00001 0.00000 0.00357 0.00357 -3.10371 D19 1.03067 0.00000 0.00000 0.00403 0.00403 1.03470 D20 -1.59158 -0.00002 0.00000 0.00099 0.00099 -1.59060 D21 -1.17116 -0.00001 0.00000 0.00211 0.00211 -1.16905 D22 2.87350 -0.00001 0.00000 -0.00097 -0.00098 2.87253 D23 0.31572 -0.00007 0.00000 0.00074 0.00074 0.31646 D24 1.19749 -0.00014 0.00000 -0.00326 -0.00326 1.19424 D25 1.61792 -0.00013 0.00000 -0.00213 -0.00213 1.61578 D26 -0.62061 -0.00013 0.00000 -0.00522 -0.00522 -0.62582 D27 3.10480 -0.00020 0.00000 -0.00350 -0.00350 3.10130 D28 -0.31419 -0.00002 0.00000 -0.00334 -0.00334 -0.31753 D29 -2.87022 -0.00013 0.00000 -0.00332 -0.00332 -2.87355 D30 -3.10323 0.00009 0.00000 0.00084 0.00084 -3.10239 D31 0.62392 -0.00001 0.00000 0.00085 0.00085 0.62477 D32 0.30192 -0.00004 0.00000 -0.00294 -0.00294 0.29898 D33 2.24286 -0.00018 0.00000 0.00214 0.00214 2.24500 D34 -1.45364 -0.00008 0.00000 0.00037 0.00037 -1.45328 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.008514 0.001800 NO RMS Displacement 0.002679 0.001200 NO Predicted change in Energy=-2.481442D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049405 1.438511 -0.000068 2 1 0 0.977097 1.983332 -0.000480 3 6 0 -0.409218 0.923047 -1.206020 4 1 0 -1.431582 0.601155 -1.277884 5 1 0 -0.011672 1.314788 -2.125974 6 6 0 -0.408482 0.923364 1.206158 7 1 0 -0.009508 1.314763 2.125611 8 1 0 -1.431067 0.602495 1.278657 9 6 0 -0.049405 -1.438511 -0.000068 10 1 0 -0.977097 -1.983332 -0.000480 11 6 0 0.408482 -0.923364 1.206158 12 1 0 1.431067 -0.602495 1.278657 13 1 0 0.009508 -1.314763 2.125611 14 6 0 0.409218 -0.923047 -1.206020 15 1 0 0.011672 -1.314788 -2.125974 16 1 0 1.431582 -0.601155 -1.277884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075846 0.000000 3 C 1.389373 2.121179 0.000000 4 H 2.127745 3.056781 1.074247 0.000000 5 H 2.130379 2.437692 1.076020 1.801298 0.000000 6 C 1.389251 2.121164 2.412178 2.705738 3.378428 7 H 2.130092 2.437342 3.378309 3.757034 4.251585 8 H 2.127406 3.056495 2.705651 2.556541 3.756801 9 C 2.878718 3.572494 2.675956 2.775512 3.478729 10 H 3.572494 4.421912 3.197320 2.918543 4.040714 11 C 2.676260 3.198153 3.145866 3.446804 4.035958 12 H 2.776658 2.920408 3.447832 4.022367 4.165211 13 H 3.478594 4.041524 4.035206 4.163083 4.999096 14 C 2.675956 3.197320 2.019382 2.391004 2.455884 15 H 3.478729 4.040714 2.455884 2.544224 2.629679 16 H 2.775512 2.918543 2.391004 3.105360 2.544224 6 7 8 9 10 6 C 0.000000 7 H 1.075995 0.000000 8 H 1.074194 1.801523 0.000000 9 C 2.676260 3.478594 2.776658 0.000000 10 H 3.198153 4.041524 2.920408 1.075846 0.000000 11 C 2.019365 2.455467 2.391118 1.389251 2.121164 12 H 2.391118 2.543318 3.105449 2.127406 3.056495 13 H 2.455467 2.629594 2.543318 2.130092 2.437342 14 C 3.145866 4.035206 3.447832 1.389373 2.121179 15 H 4.035958 4.999096 4.165211 2.130379 2.437692 16 H 3.446804 4.163083 4.022367 2.127745 3.056781 11 12 13 14 15 11 C 0.000000 12 H 1.074194 0.000000 13 H 1.075995 1.801523 0.000000 14 C 2.412178 2.705651 3.378309 0.000000 15 H 3.378428 3.756801 4.251585 1.076020 0.000000 16 H 2.705738 2.556541 3.757034 1.074247 1.801298 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265057 1.414743 0.000083 2 1 0 -1.264099 1.813940 0.000495 3 6 0 0.265832 0.974068 1.206035 4 1 0 1.324963 0.809498 1.277899 5 1 0 -0.186078 1.301606 2.125989 6 6 0 0.265057 0.974271 -1.206143 7 1 0 -0.188213 1.301256 -2.125595 8 1 0 1.324253 0.810745 -1.278642 9 6 0 0.265057 -1.414743 0.000083 10 1 0 1.264099 -1.813940 0.000495 11 6 0 -0.265057 -0.974271 -1.206143 12 1 0 -1.324253 -0.810745 -1.278642 13 1 0 0.188213 -1.301256 -2.125595 14 6 0 -0.265832 -0.974068 1.206035 15 1 0 0.186078 -1.301606 2.125989 16 1 0 -1.324963 -0.809498 1.277899 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908923 4.0366459 2.4728605 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7938173529 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000104 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321451 A.U. after 9 cycles NFock= 9 Conv=0.74D-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 -0.000021514 -0.000136814 -0.000088802 2 1 -0.000045618 0.000089154 0.000000326 3 6 0.000010980 0.000021227 -0.000058764 4 1 -0.000031865 0.000106671 0.000062694 5 1 0.000007172 0.000028053 0.000028456 6 6 0.000034016 0.000050903 0.000061878 7 1 -0.000047183 0.000043577 0.000004962 8 1 -0.000049714 0.000055211 -0.000010750 9 6 0.000021514 0.000136814 -0.000088802 10 1 0.000045618 -0.000089154 0.000000326 11 6 -0.000034016 -0.000050903 0.000061878 12 1 0.000049714 -0.000055211 -0.000010750 13 1 0.000047183 -0.000043577 0.000004962 14 6 -0.000010980 -0.000021227 -0.000058764 15 1 -0.000007172 -0.000028053 0.000028456 16 1 0.000031865 -0.000106671 0.000062694 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136814 RMS 0.000056442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000171659 RMS 0.000074570 Search for a saddle point. Step number 15 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.14091 0.00679 0.00939 0.01107 0.01670 Eigenvalues --- 0.01880 0.01922 0.02095 0.02937 0.02995 Eigenvalues --- 0.04318 0.04914 0.06594 0.06599 0.07064 Eigenvalues --- 0.08336 0.08761 0.12750 0.13670 0.13698 Eigenvalues --- 0.14529 0.14799 0.16283 0.16497 0.19547 Eigenvalues --- 0.26036 0.31617 0.33916 0.37038 0.37129 Eigenvalues --- 0.38865 0.39324 0.39784 0.39940 0.40327 Eigenvalues --- 0.40348 0.41969 0.52698 0.65025 0.70117 Eigenvalues --- 0.80997 0.93088 Eigenvectors required to have negative eigenvalues: R8 D31 D3 D33 D13 1 0.29346 0.23138 0.23138 -0.22663 -0.22663 R15 R2 D28 D2 D27 1 0.19929 0.19929 -0.19440 -0.19440 -0.18651 RFO step: Lambda0=2.367158034D-07 Lambda=-2.32928682D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00106306 RMS(Int)= 0.00000054 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 1.52D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03305 0.00001 0.00000 0.00000 0.00000 2.03306 R2 2.62553 -0.00008 0.00000 -0.00027 -0.00027 2.62527 R3 2.62530 0.00006 0.00000 0.00000 0.00000 2.62531 R4 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03001 R5 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03334 R6 2.03334 -0.00004 0.00000 0.00001 0.00001 2.03334 R7 2.02993 0.00001 0.00000 0.00010 0.00010 2.03004 R8 3.81605 0.00016 0.00000 0.00229 0.00229 3.81833 R9 4.51856 0.00007 0.00000 0.00257 0.00257 4.52112 R10 4.80617 0.00002 0.00000 0.00487 0.00487 4.81104 R11 4.51856 0.00007 0.00000 0.00257 0.00257 4.52112 R12 4.80617 0.00002 0.00000 0.00487 0.00487 4.81104 R13 2.03305 0.00001 0.00000 0.00000 0.00000 2.03306 R14 2.62530 0.00006 0.00000 0.00000 0.00000 2.62531 R15 2.62553 -0.00008 0.00000 -0.00027 -0.00027 2.62527 R16 2.02993 0.00001 0.00000 0.00010 0.00010 2.03004 R17 2.03334 -0.00004 0.00000 0.00001 0.00001 2.03334 R18 2.03338 -0.00001 0.00000 -0.00005 -0.00005 2.03334 R19 2.03003 -0.00001 0.00000 -0.00002 -0.00002 2.03001 A1 2.06256 -0.00003 0.00000 0.00025 0.00025 2.06281 A2 2.06272 -0.00006 0.00000 0.00016 0.00016 2.06288 A3 2.10280 0.00012 0.00000 0.00034 0.00033 2.10314 A4 2.07531 -0.00013 0.00000 -0.00039 -0.00039 2.07492 A5 2.07723 -0.00002 0.00000 -0.00013 -0.00013 2.07710 A6 1.98615 0.00007 0.00000 0.00030 0.00030 1.98645 A7 2.07698 -0.00004 0.00000 0.00013 0.00013 2.07711 A8 2.07501 -0.00005 0.00000 -0.00027 -0.00027 2.07474 A9 1.77804 0.00017 0.00000 -0.00041 -0.00041 1.77764 A10 1.58018 0.00015 0.00000 -0.00059 -0.00059 1.57960 A11 1.98664 0.00004 0.00000 -0.00023 -0.00023 1.98641 A12 1.75447 -0.00003 0.00000 0.00082 0.00082 1.75529 A13 2.14088 -0.00005 0.00000 0.00008 0.00008 2.14096 A14 1.27495 0.00003 0.00000 -0.00051 -0.00051 1.27444 A15 2.06272 -0.00006 0.00000 0.00016 0.00016 2.06288 A16 2.06256 -0.00003 0.00000 0.00025 0.00025 2.06281 A17 2.10280 0.00012 0.00000 0.00034 0.00033 2.10314 A18 1.77804 0.00017 0.00000 -0.00041 -0.00041 1.77764 A19 1.75447 -0.00003 0.00000 0.00082 0.00082 1.75529 A20 1.58018 0.00015 0.00000 -0.00059 -0.00059 1.57960 A21 2.14088 -0.00005 0.00000 0.00008 0.00008 2.14096 A22 2.07501 -0.00005 0.00000 -0.00027 -0.00027 2.07474 A23 2.07698 -0.00004 0.00000 0.00013 0.00013 2.07711 A24 1.98664 0.00004 0.00000 -0.00023 -0.00023 1.98641 A25 1.27495 0.00003 0.00000 -0.00051 -0.00051 1.27444 A26 2.07723 -0.00002 0.00000 -0.00013 -0.00013 2.07710 A27 2.07531 -0.00013 0.00000 -0.00039 -0.00039 2.07492 A28 1.98615 0.00007 0.00000 0.00030 0.00030 1.98645 D1 -2.87355 0.00014 0.00000 0.00241 0.00241 -2.87114 D2 -0.31753 0.00002 0.00000 0.00210 0.00210 -0.31543 D3 0.62477 0.00005 0.00000 0.00005 0.00005 0.62482 D4 -3.10239 -0.00007 0.00000 -0.00026 -0.00026 -3.10265 D5 0.31646 0.00005 0.00000 -0.00095 -0.00095 0.31551 D6 2.87253 -0.00005 0.00000 -0.00171 -0.00171 2.87082 D7 -1.59060 -0.00002 0.00000 -0.00174 -0.00174 -1.59233 D8 -1.16905 -0.00002 0.00000 -0.00215 -0.00215 -1.17120 D9 3.10130 0.00014 0.00000 0.00143 0.00143 3.10272 D10 -0.62582 0.00005 0.00000 0.00067 0.00067 -0.62515 D11 1.19424 0.00008 0.00000 0.00065 0.00065 1.19488 D12 1.61578 0.00008 0.00000 0.00023 0.00023 1.61602 D13 2.24500 0.00015 0.00000 -0.00049 -0.00049 2.24450 D14 -1.45328 0.00004 0.00000 -0.00109 -0.00109 -1.45437 D15 0.29898 0.00002 0.00000 0.00054 0.00054 0.29951 D16 -0.95893 0.00001 0.00000 -0.00053 -0.00053 -0.95946 D17 -3.10371 0.00000 0.00000 -0.00083 -0.00083 -3.10454 D18 -3.10371 0.00000 0.00000 -0.00083 -0.00083 -3.10454 D19 1.03470 0.00000 0.00000 -0.00113 -0.00113 1.03357 D20 -1.59060 -0.00002 0.00000 -0.00174 -0.00174 -1.59233 D21 -1.16905 -0.00002 0.00000 -0.00215 -0.00215 -1.17120 D22 2.87253 -0.00005 0.00000 -0.00171 -0.00171 2.87082 D23 0.31646 0.00005 0.00000 -0.00095 -0.00095 0.31551 D24 1.19424 0.00008 0.00000 0.00065 0.00065 1.19488 D25 1.61578 0.00008 0.00000 0.00023 0.00023 1.61602 D26 -0.62582 0.00005 0.00000 0.00067 0.00067 -0.62515 D27 3.10130 0.00014 0.00000 0.00143 0.00143 3.10272 D28 -0.31753 0.00002 0.00000 0.00210 0.00210 -0.31543 D29 -2.87355 0.00014 0.00000 0.00241 0.00241 -2.87114 D30 -3.10239 -0.00007 0.00000 -0.00026 -0.00026 -3.10265 D31 0.62477 0.00005 0.00000 0.00005 0.00005 0.62482 D32 0.29898 0.00002 0.00000 0.00054 0.00054 0.29951 D33 2.24500 0.00015 0.00000 -0.00049 -0.00049 2.24450 D34 -1.45328 0.00004 0.00000 -0.00109 -0.00109 -1.45437 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.003070 0.001800 NO RMS Displacement 0.001063 0.001200 YES Predicted change in Energy=-1.046288D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049531 1.438717 -0.000001 2 1 0 0.976416 1.984915 -0.000060 3 6 0 -0.408912 0.923876 -1.206125 4 1 0 -1.431510 0.602780 -1.278059 5 1 0 -0.010888 1.315842 -2.125747 6 6 0 -0.408853 0.923862 1.206163 7 1 0 -0.010830 1.315866 2.125773 8 1 0 -1.431572 0.603099 1.278055 9 6 0 -0.049531 -1.438717 -0.000001 10 1 0 -0.976416 -1.984915 -0.000060 11 6 0 0.408853 -0.923862 1.206163 12 1 0 1.431572 -0.603099 1.278055 13 1 0 0.010830 -1.315866 2.125773 14 6 0 0.408912 -0.923876 -1.206125 15 1 0 0.010888 -1.315842 -2.125747 16 1 0 1.431510 -0.602780 -1.278059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389232 2.121209 0.000000 4 H 2.127370 3.056417 1.074236 0.000000 5 H 2.130152 2.437412 1.075995 1.801444 0.000000 6 C 1.389253 2.121268 2.412288 2.705601 3.378410 7 H 2.130177 2.437509 3.378412 3.756713 4.251521 8 H 2.127287 3.056370 2.705528 2.556113 3.756623 9 C 2.879138 3.574048 2.676889 2.776870 3.479639 10 H 3.574048 4.424150 3.199644 2.921739 4.042993 11 C 2.676886 3.199700 3.146746 3.448033 4.036593 12 H 2.777134 2.922081 3.448214 4.023071 4.165201 13 H 3.479675 4.043103 4.036604 4.165047 5.000179 14 C 2.676889 3.199644 2.020650 2.392281 2.457291 15 H 3.479639 4.042993 2.457291 2.545624 2.631775 16 H 2.776870 2.921739 2.392281 3.106487 2.545624 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074249 1.801436 0.000000 9 C 2.676886 3.479675 2.777134 0.000000 10 H 3.199700 4.043103 2.922081 1.075848 0.000000 11 C 2.020575 2.457274 2.392476 1.389253 2.121268 12 H 2.392476 2.545894 3.106848 2.127287 3.056370 13 H 2.457274 2.631821 2.545894 2.130177 2.437509 14 C 3.146746 4.036604 3.448214 1.389232 2.121209 15 H 4.036593 5.000179 4.165201 2.130152 2.437412 16 H 3.448033 4.165047 4.023071 2.127370 3.056417 11 12 13 14 15 11 C 0.000000 12 H 1.074249 0.000000 13 H 1.075999 1.801436 0.000000 14 C 2.412288 2.705528 3.378412 0.000000 15 H 3.378410 3.756623 4.251521 1.075995 0.000000 16 H 2.705601 2.556113 3.756713 1.074236 1.801444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265293 1.414913 0.000009 2 1 0 -1.263767 1.815535 0.000068 3 6 0 0.265349 0.974857 1.206133 4 1 0 1.324602 0.811169 1.278067 5 1 0 -0.187085 1.302520 2.125755 6 6 0 0.265293 0.974834 -1.206155 7 1 0 -0.187147 1.302535 -2.125765 8 1 0 1.324615 0.811493 -1.278047 9 6 0 0.265293 -1.414913 0.000009 10 1 0 1.263767 -1.815535 0.000068 11 6 0 -0.265293 -0.974834 -1.206155 12 1 0 -1.324615 -0.811493 -1.278047 13 1 0 0.187147 -1.302535 -2.125765 14 6 0 -0.265349 -0.974857 1.206133 15 1 0 0.187085 -1.302520 2.125755 16 1 0 -1.324602 -0.811169 1.278067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908124 4.0332966 2.4715396 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7566167520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000072 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322459 A.U. after 9 cycles NFock= 9 Conv=0.33D-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 0.000000013 -0.000004131 -0.000023629 2 1 0.000002113 -0.000002548 0.000003021 3 6 -0.000002270 0.000002705 -0.000028894 4 1 -0.000003270 0.000007198 0.000016120 5 1 0.000003928 -0.000000634 0.000003378 6 6 -0.000002183 -0.000028583 0.000043603 7 1 0.000005892 -0.000000134 -0.000006411 8 1 0.000008382 -0.000012933 -0.000007187 9 6 -0.000000013 0.000004131 -0.000023629 10 1 -0.000002113 0.000002548 0.000003021 11 6 0.000002183 0.000028583 0.000043603 12 1 -0.000008382 0.000012933 -0.000007187 13 1 -0.000005892 0.000000134 -0.000006411 14 6 0.000002270 -0.000002705 -0.000028894 15 1 -0.000003928 0.000000634 0.000003378 16 1 0.000003270 -0.000007198 0.000016120 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043603 RMS 0.000014260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027180 RMS 0.000007752 Search for a saddle point. Step number 16 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.13190 0.00631 0.00939 0.01438 0.01670 Eigenvalues --- 0.01793 0.01921 0.02054 0.02913 0.02995 Eigenvalues --- 0.04318 0.04893 0.06592 0.06631 0.07063 Eigenvalues --- 0.08303 0.08761 0.12750 0.13700 0.13776 Eigenvalues --- 0.14524 0.14804 0.16301 0.16502 0.19821 Eigenvalues --- 0.26037 0.31616 0.33943 0.37043 0.37127 Eigenvalues --- 0.38852 0.39324 0.39764 0.39940 0.40327 Eigenvalues --- 0.40345 0.41636 0.53810 0.65025 0.70050 Eigenvalues --- 0.80997 0.93510 Eigenvectors required to have negative eigenvalues: R8 D3 D31 D13 D33 1 0.29175 0.23889 0.23889 -0.22723 -0.22723 D2 D28 R2 R15 D9 1 -0.19803 -0.19803 0.19636 0.19636 -0.17838 RFO step: Lambda0=2.124660906D-09 Lambda=-4.89246476D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012570 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.39D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62527 0.00001 0.00000 0.00006 0.00006 2.62533 R3 2.62531 0.00003 0.00000 0.00003 0.00003 2.62533 R4 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R5 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R6 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03334 R7 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R8 3.81833 -0.00001 0.00000 -0.00041 -0.00041 3.81793 R9 4.52112 -0.00001 0.00000 -0.00060 -0.00060 4.52052 R10 4.81104 -0.00001 0.00000 -0.00070 -0.00070 4.81034 R11 4.52112 -0.00001 0.00000 -0.00060 -0.00060 4.52052 R12 4.81104 -0.00001 0.00000 -0.00070 -0.00070 4.81034 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62531 0.00003 0.00000 0.00003 0.00003 2.62533 R15 2.62527 0.00001 0.00000 0.00006 0.00006 2.62533 R16 2.03004 0.00000 0.00000 -0.00003 -0.00003 2.03001 R17 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03334 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06281 0.00000 0.00000 0.00002 0.00002 2.06284 A2 2.06288 -0.00001 0.00000 -0.00006 -0.00006 2.06282 A3 2.10314 0.00001 0.00000 -0.00001 -0.00001 2.10313 A4 2.07492 -0.00002 0.00000 -0.00023 -0.00023 2.07470 A5 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07709 A6 1.98645 0.00001 0.00000 0.00006 0.00006 1.98651 A7 2.07711 0.00000 0.00000 -0.00005 -0.00005 2.07706 A8 2.07474 -0.00001 0.00000 0.00003 0.00003 2.07477 A9 1.77764 0.00000 0.00000 0.00003 0.00003 1.77767 A10 1.57960 0.00000 0.00000 0.00000 0.00000 1.57960 A11 1.98641 0.00000 0.00000 0.00009 0.00009 1.98651 A12 1.75529 0.00000 0.00000 -0.00002 -0.00002 1.75527 A13 2.14096 0.00000 0.00000 -0.00006 -0.00006 2.14090 A14 1.27444 0.00000 0.00000 0.00011 0.00011 1.27456 A15 2.06288 -0.00001 0.00000 -0.00006 -0.00006 2.06282 A16 2.06281 0.00000 0.00000 0.00002 0.00002 2.06284 A17 2.10314 0.00001 0.00000 -0.00001 -0.00001 2.10313 A18 1.77764 0.00000 0.00000 0.00003 0.00003 1.77767 A19 1.75529 0.00000 0.00000 -0.00002 -0.00002 1.75527 A20 1.57960 0.00000 0.00000 0.00000 0.00000 1.57960 A21 2.14096 0.00000 0.00000 -0.00006 -0.00006 2.14090 A22 2.07474 -0.00001 0.00000 0.00003 0.00003 2.07477 A23 2.07711 0.00000 0.00000 -0.00005 -0.00005 2.07706 A24 1.98641 0.00000 0.00000 0.00009 0.00009 1.98651 A25 1.27444 0.00000 0.00000 0.00011 0.00011 1.27456 A26 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07709 A27 2.07492 -0.00002 0.00000 -0.00023 -0.00023 2.07470 A28 1.98645 0.00001 0.00000 0.00006 0.00006 1.98651 D1 -2.87114 0.00001 0.00000 0.00018 0.00018 -2.87095 D2 -0.31543 0.00000 0.00000 -0.00013 -0.00013 -0.31556 D3 0.62482 0.00000 0.00000 0.00033 0.00033 0.62515 D4 -3.10265 0.00000 0.00000 0.00002 0.00002 -3.10264 D5 0.31551 0.00000 0.00000 0.00005 0.00005 0.31556 D6 2.87082 0.00000 0.00000 0.00021 0.00021 2.87103 D7 -1.59233 0.00000 0.00000 0.00008 0.00008 -1.59225 D8 -1.17120 0.00000 0.00000 0.00014 0.00014 -1.17106 D9 3.10272 0.00001 0.00000 -0.00008 -0.00008 3.10265 D10 -0.62515 0.00001 0.00000 0.00008 0.00008 -0.62507 D11 1.19488 0.00001 0.00000 -0.00005 -0.00005 1.19483 D12 1.61602 0.00001 0.00000 0.00001 0.00001 1.61603 D13 2.24450 0.00000 0.00000 0.00000 0.00000 2.24450 D14 -1.45437 0.00000 0.00000 0.00010 0.00010 -1.45427 D15 0.29951 0.00000 0.00000 0.00003 0.00003 0.29954 D16 -0.95946 0.00001 0.00000 0.00000 0.00000 -0.95946 D17 -3.10454 0.00001 0.00000 0.00006 0.00006 -3.10448 D18 -3.10454 0.00001 0.00000 0.00006 0.00006 -3.10448 D19 1.03357 0.00001 0.00000 0.00011 0.00011 1.03368 D20 -1.59233 0.00000 0.00000 0.00008 0.00008 -1.59225 D21 -1.17120 0.00000 0.00000 0.00014 0.00014 -1.17106 D22 2.87082 0.00000 0.00000 0.00021 0.00021 2.87103 D23 0.31551 0.00000 0.00000 0.00005 0.00005 0.31556 D24 1.19488 0.00001 0.00000 -0.00005 -0.00005 1.19483 D25 1.61602 0.00001 0.00000 0.00001 0.00001 1.61603 D26 -0.62515 0.00001 0.00000 0.00008 0.00008 -0.62507 D27 3.10272 0.00001 0.00000 -0.00008 -0.00008 3.10265 D28 -0.31543 0.00000 0.00000 -0.00013 -0.00013 -0.31556 D29 -2.87114 0.00001 0.00000 0.00018 0.00018 -2.87095 D30 -3.10265 0.00000 0.00000 0.00002 0.00002 -3.10264 D31 0.62482 0.00000 0.00000 0.00033 0.00033 0.62515 D32 0.29951 0.00000 0.00000 0.00003 0.00003 0.29954 D33 2.24450 0.00000 0.00000 0.00000 0.00000 2.24450 D34 -1.45437 0.00000 0.00000 0.00010 0.00010 -1.45427 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000501 0.001800 YES RMS Displacement 0.000126 0.001200 YES Predicted change in Energy=-2.340007D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(6,7) 1.076 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,11) 2.0206 -DE/DX = 0.0 ! ! R9 R(6,12) 2.3925 -DE/DX = 0.0 ! ! R10 R(7,12) 2.5459 -DE/DX = 0.0 ! ! R11 R(8,11) 2.3925 -DE/DX = 0.0 ! ! R12 R(8,13) 2.5459 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R17 R(11,13) 1.076 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1906 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1942 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5009 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8844 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0092 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.815 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0096 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8739 -DE/DX = 0.0 ! ! A9 A(1,6,11) 101.851 -DE/DX = 0.0 ! ! A10 A(1,6,12) 90.5043 -DE/DX = 0.0 ! ! A11 A(7,6,8) 113.813 -DE/DX = 0.0 ! ! A12 A(7,6,11) 100.5709 -DE/DX = 0.0 ! ! A13 A(8,6,12) 122.6681 -DE/DX = 0.0 ! ! A14 A(6,8,13) 73.0201 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1942 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.1906 -DE/DX = 0.0 ! ! A17 A(11,9,14) 120.5009 -DE/DX = 0.0 ! ! A18 A(6,11,9) 101.851 -DE/DX = 0.0 ! ! A19 A(6,11,13) 100.5709 -DE/DX = 0.0 ! ! A20 A(8,11,9) 90.5043 -DE/DX = 0.0 ! ! A21 A(8,11,12) 122.6681 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8739 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0096 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.813 -DE/DX = 0.0 ! ! A25 A(7,12,11) 73.0201 -DE/DX = 0.0 ! ! A26 A(9,14,15) 119.0092 -DE/DX = 0.0 ! ! A27 A(9,14,16) 118.8844 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.815 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.504 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -18.0725 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 35.7996 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -177.7689 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 18.0773 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 164.4857 -DE/DX = 0.0 ! ! D7 D(2,1,6,11) -91.234 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -67.1047 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 177.773 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -35.8186 -DE/DX = 0.0 ! ! D11 D(3,1,6,11) 68.4617 -DE/DX = 0.0 ! ! D12 D(3,1,6,12) 92.5909 -DE/DX = 0.0 ! ! D13 D(1,6,8,13) 128.6006 -DE/DX = 0.0 ! ! D14 D(7,6,8,13) -83.3292 -DE/DX = 0.0 ! ! D15 D(12,6,8,13) 17.1609 -DE/DX = 0.0 ! ! D16 D(1,6,11,9) -54.973 -DE/DX = 0.0 ! ! D17 D(1,6,11,13) -177.8769 -DE/DX = 0.0 ! ! D18 D(7,6,11,9) -177.8769 -DE/DX = 0.0 ! ! D19 D(7,6,11,13) 59.2191 -DE/DX = 0.0 ! ! D20 D(10,9,11,6) -91.234 -DE/DX = 0.0 ! ! D21 D(10,9,11,8) -67.1047 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 164.4857 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 18.0773 -DE/DX = 0.0 ! ! D24 D(14,9,11,6) 68.4617 -DE/DX = 0.0 ! ! D25 D(14,9,11,8) 92.5909 -DE/DX = 0.0 ! ! D26 D(14,9,11,12) -35.8186 -DE/DX = 0.0 ! ! D27 D(14,9,11,13) 177.773 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -18.0725 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -164.504 -DE/DX = 0.0 ! ! D30 D(11,9,14,15) -177.7689 -DE/DX = 0.0 ! ! D31 D(11,9,14,16) 35.7996 -DE/DX = 0.0 ! ! D32 D(8,11,12,7) 17.1609 -DE/DX = 0.0 ! ! D33 D(9,11,12,7) 128.6006 -DE/DX = 0.0 ! ! D34 D(13,11,12,7) -83.3292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049531 1.438717 -0.000001 2 1 0 0.976416 1.984915 -0.000060 3 6 0 -0.408912 0.923876 -1.206125 4 1 0 -1.431510 0.602780 -1.278059 5 1 0 -0.010888 1.315842 -2.125747 6 6 0 -0.408853 0.923862 1.206163 7 1 0 -0.010830 1.315866 2.125773 8 1 0 -1.431572 0.603099 1.278055 9 6 0 -0.049531 -1.438717 -0.000001 10 1 0 -0.976416 -1.984915 -0.000060 11 6 0 0.408853 -0.923862 1.206163 12 1 0 1.431572 -0.603099 1.278055 13 1 0 0.010830 -1.315866 2.125773 14 6 0 0.408912 -0.923876 -1.206125 15 1 0 0.010888 -1.315842 -2.125747 16 1 0 1.431510 -0.602780 -1.278059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389232 2.121209 0.000000 4 H 2.127370 3.056417 1.074236 0.000000 5 H 2.130152 2.437412 1.075995 1.801444 0.000000 6 C 1.389253 2.121268 2.412288 2.705601 3.378410 7 H 2.130177 2.437509 3.378412 3.756713 4.251521 8 H 2.127287 3.056370 2.705528 2.556113 3.756623 9 C 2.879138 3.574048 2.676889 2.776870 3.479639 10 H 3.574048 4.424150 3.199644 2.921739 4.042993 11 C 2.676886 3.199700 3.146746 3.448033 4.036593 12 H 2.777134 2.922081 3.448214 4.023071 4.165201 13 H 3.479675 4.043103 4.036604 4.165047 5.000179 14 C 2.676889 3.199644 2.020650 2.392281 2.457291 15 H 3.479639 4.042993 2.457291 2.545624 2.631775 16 H 2.776870 2.921739 2.392281 3.106487 2.545624 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074249 1.801436 0.000000 9 C 2.676886 3.479675 2.777134 0.000000 10 H 3.199700 4.043103 2.922081 1.075848 0.000000 11 C 2.020575 2.457274 2.392476 1.389253 2.121268 12 H 2.392476 2.545894 3.106848 2.127287 3.056370 13 H 2.457274 2.631821 2.545894 2.130177 2.437509 14 C 3.146746 4.036604 3.448214 1.389232 2.121209 15 H 4.036593 5.000179 4.165201 2.130152 2.437412 16 H 3.448033 4.165047 4.023071 2.127370 3.056417 11 12 13 14 15 11 C 0.000000 12 H 1.074249 0.000000 13 H 1.075999 1.801436 0.000000 14 C 2.412288 2.705528 3.378412 0.000000 15 H 3.378410 3.756623 4.251521 1.075995 0.000000 16 H 2.705601 2.556113 3.756713 1.074236 1.801444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265293 1.414913 0.000009 2 1 0 -1.263767 1.815535 0.000068 3 6 0 0.265349 0.974857 1.206133 4 1 0 1.324602 0.811169 1.278067 5 1 0 -0.187085 1.302520 2.125755 6 6 0 0.265293 0.974834 -1.206155 7 1 0 -0.187147 1.302535 -2.125765 8 1 0 1.324615 0.811493 -1.278047 9 6 0 0.265293 -1.414913 0.000009 10 1 0 1.263767 -1.815535 0.000068 11 6 0 -0.265293 -0.974834 -1.206155 12 1 0 -1.324615 -0.811493 -1.278047 13 1 0 0.187147 -1.302535 -2.125765 14 6 0 -0.265349 -0.974857 1.206133 15 1 0 0.187085 -1.302520 2.125755 16 1 0 -1.324602 -0.811169 1.278067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908124 4.0332966 2.4715396 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50793 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33707 -0.28108 Alpha virt. eigenvalues -- 0.14417 0.20673 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34108 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57357 0.88001 0.88841 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98265 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09166 1.12133 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29577 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48853 1.61264 1.62737 1.67680 Alpha virt. eigenvalues -- 1.77717 1.95831 2.00055 2.28239 2.30799 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303706 0.407692 0.438501 -0.049717 -0.044486 0.438410 2 H 0.407692 0.468710 -0.042377 0.002274 -0.002378 -0.042368 3 C 0.438501 -0.042377 5.373079 0.397085 0.387644 -0.112863 4 H -0.049717 0.002274 0.397085 0.474376 -0.024082 0.000555 5 H -0.044486 -0.002378 0.387644 -0.024082 0.471772 0.003386 6 C 0.438410 -0.042368 -0.112863 0.000555 0.003386 5.373022 7 H -0.044481 -0.002379 0.003386 -0.000042 -0.000062 0.387641 8 H -0.049735 0.002274 0.000553 0.001854 -0.000042 0.397082 9 C -0.052637 0.000010 -0.055783 -0.006387 0.001083 -0.055786 10 H 0.000010 0.000004 0.000216 0.000398 -0.000016 0.000217 11 C -0.055786 0.000217 -0.018451 0.000461 0.000187 0.093400 12 H -0.006382 0.000397 0.000460 -0.000005 -0.000011 -0.020988 13 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.010548 14 C -0.055783 0.000216 0.093269 -0.020996 -0.010542 -0.018451 15 H 0.001083 -0.000016 -0.010542 -0.000563 -0.000291 0.000187 16 H -0.006387 0.000398 -0.020996 0.000959 -0.000563 0.000461 7 8 9 10 11 12 1 C -0.044481 -0.049735 -0.052637 0.000010 -0.055786 -0.006382 2 H -0.002379 0.002274 0.000010 0.000004 0.000217 0.000397 3 C 0.003386 0.000553 -0.055783 0.000216 -0.018451 0.000460 4 H -0.000042 0.001854 -0.006387 0.000398 0.000461 -0.000005 5 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 -0.000011 6 C 0.387641 0.397082 -0.055786 0.000217 0.093400 -0.020988 7 H 0.471779 -0.024084 0.001083 -0.000016 -0.010548 -0.000562 8 H -0.024084 0.474405 -0.006382 0.000397 -0.020988 0.000958 9 C 0.001083 -0.006382 5.303706 0.407692 0.438410 -0.049735 10 H -0.000016 0.000397 0.407692 0.468710 -0.042368 0.002274 11 C -0.010548 -0.020988 0.438410 -0.042368 5.373022 0.397082 12 H -0.000562 0.000958 -0.049735 0.002274 0.397082 0.474405 13 H -0.000291 -0.000562 -0.044481 -0.002379 0.387641 -0.024084 14 C 0.000187 0.000460 0.438501 -0.042377 -0.112863 0.000553 15 H 0.000000 -0.000011 -0.044486 -0.002378 0.003386 -0.000042 16 H -0.000011 -0.000005 -0.049717 0.002274 0.000555 0.001854 13 14 15 16 1 C 0.001083 -0.055783 0.001083 -0.006387 2 H -0.000016 0.000216 -0.000016 0.000398 3 C 0.000187 0.093269 -0.010542 -0.020996 4 H -0.000011 -0.020996 -0.000563 0.000959 5 H 0.000000 -0.010542 -0.000291 -0.000563 6 C -0.010548 -0.018451 0.000187 0.000461 7 H -0.000291 0.000187 0.000000 -0.000011 8 H -0.000562 0.000460 -0.000011 -0.000005 9 C -0.044481 0.438501 -0.044486 -0.049717 10 H -0.002379 -0.042377 -0.002378 0.002274 11 C 0.387641 -0.112863 0.003386 0.000555 12 H -0.024084 0.000553 -0.000042 0.001854 13 H 0.471779 0.003386 -0.000062 -0.000042 14 C 0.003386 5.373079 0.387644 0.397085 15 H -0.000062 0.387644 0.471772 -0.024082 16 H -0.000042 0.397085 -0.024082 0.474376 Mulliken charges: 1 1 C -0.225089 2 H 0.207344 3 C -0.433367 4 H 0.223842 5 H 0.218402 6 C -0.433358 7 H 0.218400 8 H 0.223825 9 C -0.225089 10 H 0.207344 11 C -0.433358 12 H 0.223825 13 H 0.218400 14 C -0.433367 15 H 0.218402 16 H 0.223842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017745 3 C 0.008877 6 C 0.008868 9 C -0.017745 11 C 0.008868 14 C 0.008877 Electronic spatial extent (au): = 569.9065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9124 YY= -44.3378 ZZ= -35.6420 XY= -2.0907 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0517 YY= -5.3737 ZZ= 3.3220 XY= -2.0907 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0013 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0003 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0014 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6107 YYYY= -404.1851 ZZZZ= -308.2123 XXXY= -3.8309 XXXZ= 0.0000 YYYX= -14.8506 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6568 XXZZ= -68.8969 YYZZ= -111.4121 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3970 N-N= 2.317566167520D+02 E-N=-1.001854077193D+03 KE= 2.312267147662D+02 Symmetry A KE= 1.160249478270D+02 Symmetry B KE= 1.152017669391D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RHF|3-21G|C6H10|XZ7013|07-Dec-2015| 0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||chairTS 321G method 1||0,1|C,0.0495309707,1.4387166844,-0.0000010007|H,0.97641 60868,1.9849150838,-0.0000598019|C,-0.4089120663,0.9238763631,-1.20612 45977|H,-1.4315100397,0.6027800743,-1.2780585838|H,-0.0108883247,1.315 842392,-2.1257472553|C,-0.4088531447,0.9238616361,1.2061630489|H,-0.01 08299201,1.315865953,2.1257733226|H,-1.4315721003,0.6030988152,1.27805 48677|C,-0.0495309707,-1.4387166844,-0.0000010006|H,-0.9764160868,-1.9 849150838,-0.0000598018|C,0.4088531447,-0.923861636,1.2061630489|H,1.4 315721003,-0.6030988151,1.2780548677|H,0.0108299201,-1.3158659528,2.12 57733226|C,0.4089120663,-0.9238763632,-1.2061245976|H,0.0108883247,-1. 3158423921,-2.1257472552|H,1.4315100397,-0.6027800744,-1.2780585838||V ersion=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=3.335e-009|RMSF =1.426e-005|Dipole=0.,0.,-0.0000709|Quadrupole=0.9384302,-3.4082741,2. 4698439,2.3047647,0.,0.|PG=C02 [X(C6H10)]||@ HE THAT FOLLOWS NATURE IS NEVER LOST. -- BACON Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 15:01:06 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=2,116=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\xz7013\Desktop\computation lab\chairTS 321G method 1.chk" --------------------- chairTS 321G method 1 --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.0495309707,1.4387166844,-0.0000010007 H,0,0.9764160868,1.9849150838,-0.0000598019 C,0,-0.4089120663,0.9238763631,-1.2061245977 H,0,-1.4315100397,0.6027800743,-1.2780585838 H,0,-0.0108883247,1.315842392,-2.1257472553 C,0,-0.4088531447,0.9238616361,1.2061630489 H,0,-0.0108299201,1.315865953,2.1257733226 H,0,-1.4315721003,0.6030988152,1.2780548677 C,0,-0.0495309707,-1.4387166844,-0.0000010006 H,0,-0.9764160868,-1.9849150838,-0.0000598018 C,0,0.4088531447,-0.923861636,1.2061630489 H,0,1.4315721003,-0.6030988151,1.2780548677 H,0,0.0108299201,-1.3158659528,2.1257733226 C,0,0.4089120663,-0.9238763632,-1.2061245976 H,0,0.0108883247,-1.3158423921,-2.1257472552 H,0,1.4315100397,-0.6027800744,-1.2780585838 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R7 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,11) 2.0206 calculate D2E/DX2 analytically ! ! R9 R(6,12) 2.3925 calculate D2E/DX2 analytically ! ! R10 R(7,12) 2.5459 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.3925 calculate D2E/DX2 analytically ! ! R12 R(8,13) 2.5459 calculate D2E/DX2 analytically ! ! R13 R(9,10) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R15 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R16 R(11,12) 1.0742 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.076 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1906 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1942 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.5009 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.8844 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.0092 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.815 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 119.0096 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 118.8739 calculate D2E/DX2 analytically ! ! A9 A(1,6,11) 101.851 calculate D2E/DX2 analytically ! ! A10 A(1,6,12) 90.5043 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 113.813 calculate D2E/DX2 analytically ! ! A12 A(7,6,11) 100.5709 calculate D2E/DX2 analytically ! ! A13 A(8,6,12) 122.6681 calculate D2E/DX2 analytically ! ! A14 A(6,8,13) 73.0201 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 118.1942 calculate D2E/DX2 analytically ! ! A16 A(10,9,14) 118.1906 calculate D2E/DX2 analytically ! ! A17 A(11,9,14) 120.5009 calculate D2E/DX2 analytically ! ! A18 A(6,11,9) 101.851 calculate D2E/DX2 analytically ! ! A19 A(6,11,13) 100.5709 calculate D2E/DX2 analytically ! ! A20 A(8,11,9) 90.5043 calculate D2E/DX2 analytically ! ! A21 A(8,11,12) 122.6681 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.8739 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 119.0096 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 113.813 calculate D2E/DX2 analytically ! ! A25 A(7,12,11) 73.0201 calculate D2E/DX2 analytically ! ! A26 A(9,14,15) 119.0092 calculate D2E/DX2 analytically ! ! A27 A(9,14,16) 118.8844 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 113.815 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -164.504 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -18.0725 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) 35.7996 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) -177.7689 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 18.0773 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 164.4857 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,11) -91.234 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) -67.1047 calculate D2E/DX2 analytically ! ! D9 D(3,1,6,7) 177.773 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,8) -35.8186 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,11) 68.4617 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,12) 92.5909 calculate D2E/DX2 analytically ! ! D13 D(1,6,8,13) 128.6006 calculate D2E/DX2 analytically ! ! D14 D(7,6,8,13) -83.3292 calculate D2E/DX2 analytically ! ! D15 D(12,6,8,13) 17.1609 calculate D2E/DX2 analytically ! ! D16 D(1,6,11,9) -54.973 calculate D2E/DX2 analytically ! ! D17 D(1,6,11,13) -177.8769 calculate D2E/DX2 analytically ! ! D18 D(7,6,11,9) -177.8769 calculate D2E/DX2 analytically ! ! D19 D(7,6,11,13) 59.2191 calculate D2E/DX2 analytically ! ! D20 D(10,9,11,6) -91.234 calculate D2E/DX2 analytically ! ! D21 D(10,9,11,8) -67.1047 calculate D2E/DX2 analytically ! ! D22 D(10,9,11,12) 164.4857 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,13) 18.0773 calculate D2E/DX2 analytically ! ! D24 D(14,9,11,6) 68.4617 calculate D2E/DX2 analytically ! ! D25 D(14,9,11,8) 92.5909 calculate D2E/DX2 analytically ! ! D26 D(14,9,11,12) -35.8186 calculate D2E/DX2 analytically ! ! D27 D(14,9,11,13) 177.773 calculate D2E/DX2 analytically ! ! D28 D(10,9,14,15) -18.0725 calculate D2E/DX2 analytically ! ! D29 D(10,9,14,16) -164.504 calculate D2E/DX2 analytically ! ! D30 D(11,9,14,15) -177.7689 calculate D2E/DX2 analytically ! ! D31 D(11,9,14,16) 35.7996 calculate D2E/DX2 analytically ! ! D32 D(8,11,12,7) 17.1609 calculate D2E/DX2 analytically ! ! D33 D(9,11,12,7) 128.6006 calculate D2E/DX2 analytically ! ! D34 D(13,11,12,7) -83.3292 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049531 1.438717 -0.000001 2 1 0 0.976416 1.984915 -0.000060 3 6 0 -0.408912 0.923876 -1.206125 4 1 0 -1.431510 0.602780 -1.278059 5 1 0 -0.010888 1.315842 -2.125747 6 6 0 -0.408853 0.923862 1.206163 7 1 0 -0.010830 1.315866 2.125773 8 1 0 -1.431572 0.603099 1.278055 9 6 0 -0.049531 -1.438717 -0.000001 10 1 0 -0.976416 -1.984915 -0.000060 11 6 0 0.408853 -0.923862 1.206163 12 1 0 1.431572 -0.603099 1.278055 13 1 0 0.010830 -1.315866 2.125773 14 6 0 0.408912 -0.923876 -1.206125 15 1 0 0.010888 -1.315842 -2.125747 16 1 0 1.431510 -0.602780 -1.278059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075848 0.000000 3 C 1.389232 2.121209 0.000000 4 H 2.127370 3.056417 1.074236 0.000000 5 H 2.130152 2.437412 1.075995 1.801444 0.000000 6 C 1.389253 2.121268 2.412288 2.705601 3.378410 7 H 2.130177 2.437509 3.378412 3.756713 4.251521 8 H 2.127287 3.056370 2.705528 2.556113 3.756623 9 C 2.879138 3.574048 2.676889 2.776870 3.479639 10 H 3.574048 4.424150 3.199644 2.921739 4.042993 11 C 2.676886 3.199700 3.146746 3.448033 4.036593 12 H 2.777134 2.922081 3.448214 4.023071 4.165201 13 H 3.479675 4.043103 4.036604 4.165047 5.000179 14 C 2.676889 3.199644 2.020650 2.392281 2.457291 15 H 3.479639 4.042993 2.457291 2.545624 2.631775 16 H 2.776870 2.921739 2.392281 3.106487 2.545624 6 7 8 9 10 6 C 0.000000 7 H 1.075999 0.000000 8 H 1.074249 1.801436 0.000000 9 C 2.676886 3.479675 2.777134 0.000000 10 H 3.199700 4.043103 2.922081 1.075848 0.000000 11 C 2.020575 2.457274 2.392476 1.389253 2.121268 12 H 2.392476 2.545894 3.106848 2.127287 3.056370 13 H 2.457274 2.631821 2.545894 2.130177 2.437509 14 C 3.146746 4.036604 3.448214 1.389232 2.121209 15 H 4.036593 5.000179 4.165201 2.130152 2.437412 16 H 3.448033 4.165047 4.023071 2.127370 3.056417 11 12 13 14 15 11 C 0.000000 12 H 1.074249 0.000000 13 H 1.075999 1.801436 0.000000 14 C 2.412288 2.705528 3.378412 0.000000 15 H 3.378410 3.756623 4.251521 1.075995 0.000000 16 H 2.705601 2.556113 3.756713 1.074236 1.801444 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.265293 1.414913 0.000009 2 1 0 -1.263767 1.815535 0.000068 3 6 0 0.265349 0.974857 1.206133 4 1 0 1.324602 0.811169 1.278067 5 1 0 -0.187085 1.302520 2.125755 6 6 0 0.265293 0.974834 -1.206155 7 1 0 -0.187147 1.302535 -2.125765 8 1 0 1.324615 0.811493 -1.278047 9 6 0 0.265293 -1.414913 0.000009 10 1 0 1.263767 -1.815535 0.000068 11 6 0 -0.265293 -0.974834 -1.206155 12 1 0 -1.324615 -0.811493 -1.278047 13 1 0 0.187147 -1.302535 -2.125765 14 6 0 -0.265349 -0.974857 1.206133 15 1 0 0.187085 -1.302520 2.125755 16 1 0 -1.324602 -0.811169 1.278067 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908124 4.0332966 2.4715396 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7566167520 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xz7013\Desktop\computation lab\chairTS 321G method 1.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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322459 A.U. after 1 cycles NFock= 1 Conv=0.35D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. 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= 7.01D-03 2.67D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.06D-04 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.67D-08 6.67D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.88D-10 5.59D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.58D-11 2.33D-06. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 2.40D-12 5.10D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.96D-14 8.12D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 30 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 6.98D-02 1.25D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 4.69D-03 3.00D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 7.76D-05 2.30D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.90D-07 1.80D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.65D-09 1.99D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.11D-11 1.49D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.42D-13 1.21D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.65D-15 1.01D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 171 with 27 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 (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.16999 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95520 -0.87204 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50793 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33707 -0.28108 Alpha virt. eigenvalues -- 0.14417 0.20673 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32785 0.33096 0.34108 0.37756 0.38024 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41868 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57357 0.88001 0.88841 0.89368 Alpha virt. eigenvalues -- 0.93600 0.97944 0.98265 1.06959 1.07132 Alpha virt. eigenvalues -- 1.07493 1.09166 1.12133 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29577 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38374 1.40629 1.41956 1.43380 Alpha virt. eigenvalues -- 1.45974 1.48853 1.61264 1.62737 1.67680 Alpha virt. eigenvalues -- 1.77717 1.95831 2.00055 2.28239 2.30799 Alpha virt. eigenvalues -- 2.75405 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303706 0.407692 0.438501 -0.049717 -0.044486 0.438410 2 H 0.407692 0.468710 -0.042377 0.002274 -0.002378 -0.042368 3 C 0.438501 -0.042377 5.373079 0.397085 0.387644 -0.112863 4 H -0.049717 0.002274 0.397085 0.474376 -0.024082 0.000555 5 H -0.044486 -0.002378 0.387644 -0.024082 0.471772 0.003386 6 C 0.438410 -0.042368 -0.112863 0.000555 0.003386 5.373022 7 H -0.044481 -0.002379 0.003386 -0.000042 -0.000062 0.387641 8 H -0.049735 0.002274 0.000553 0.001854 -0.000042 0.397082 9 C -0.052637 0.000010 -0.055783 -0.006387 0.001083 -0.055786 10 H 0.000010 0.000004 0.000216 0.000398 -0.000016 0.000217 11 C -0.055786 0.000217 -0.018451 0.000461 0.000187 0.093400 12 H -0.006382 0.000397 0.000460 -0.000005 -0.000011 -0.020988 13 H 0.001083 -0.000016 0.000187 -0.000011 0.000000 -0.010548 14 C -0.055783 0.000216 0.093269 -0.020996 -0.010542 -0.018451 15 H 0.001083 -0.000016 -0.010542 -0.000563 -0.000291 0.000187 16 H -0.006387 0.000398 -0.020996 0.000959 -0.000563 0.000461 7 8 9 10 11 12 1 C -0.044481 -0.049735 -0.052637 0.000010 -0.055786 -0.006382 2 H -0.002379 0.002274 0.000010 0.000004 0.000217 0.000397 3 C 0.003386 0.000553 -0.055783 0.000216 -0.018451 0.000460 4 H -0.000042 0.001854 -0.006387 0.000398 0.000461 -0.000005 5 H -0.000062 -0.000042 0.001083 -0.000016 0.000187 -0.000011 6 C 0.387641 0.397082 -0.055786 0.000217 0.093400 -0.020988 7 H 0.471779 -0.024084 0.001083 -0.000016 -0.010548 -0.000562 8 H -0.024084 0.474405 -0.006382 0.000397 -0.020988 0.000958 9 C 0.001083 -0.006382 5.303706 0.407692 0.438410 -0.049735 10 H -0.000016 0.000397 0.407692 0.468710 -0.042368 0.002274 11 C -0.010548 -0.020988 0.438410 -0.042368 5.373022 0.397082 12 H -0.000562 0.000958 -0.049735 0.002274 0.397082 0.474405 13 H -0.000291 -0.000562 -0.044481 -0.002379 0.387641 -0.024084 14 C 0.000187 0.000460 0.438501 -0.042377 -0.112863 0.000553 15 H 0.000000 -0.000011 -0.044486 -0.002378 0.003386 -0.000042 16 H -0.000011 -0.000005 -0.049717 0.002274 0.000555 0.001854 13 14 15 16 1 C 0.001083 -0.055783 0.001083 -0.006387 2 H -0.000016 0.000216 -0.000016 0.000398 3 C 0.000187 0.093269 -0.010542 -0.020996 4 H -0.000011 -0.020996 -0.000563 0.000959 5 H 0.000000 -0.010542 -0.000291 -0.000563 6 C -0.010548 -0.018451 0.000187 0.000461 7 H -0.000291 0.000187 0.000000 -0.000011 8 H -0.000562 0.000460 -0.000011 -0.000005 9 C -0.044481 0.438501 -0.044486 -0.049717 10 H -0.002379 -0.042377 -0.002378 0.002274 11 C 0.387641 -0.112863 0.003386 0.000555 12 H -0.024084 0.000553 -0.000042 0.001854 13 H 0.471779 0.003386 -0.000062 -0.000042 14 C 0.003386 5.373079 0.387644 0.397085 15 H -0.000062 0.387644 0.471772 -0.024082 16 H -0.000042 0.397085 -0.024082 0.474376 Mulliken charges: 1 1 C -0.225089 2 H 0.207344 3 C -0.433367 4 H 0.223842 5 H 0.218402 6 C -0.433358 7 H 0.218400 8 H 0.223825 9 C -0.225089 10 H 0.207344 11 C -0.433358 12 H 0.223825 13 H 0.218400 14 C -0.433367 15 H 0.218402 16 H 0.223842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017745 3 C 0.008877 6 C 0.008868 9 C -0.017745 11 C 0.008868 14 C 0.008877 APT charges: 1 1 C -0.212401 2 H 0.027453 3 C 0.084175 4 H -0.009707 5 H 0.018008 6 C 0.084222 7 H 0.017984 8 H -0.009734 9 C -0.212401 10 H 0.027453 11 C 0.084222 12 H -0.009734 13 H 0.017984 14 C 0.084175 15 H 0.018008 16 H -0.009707 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.184948 3 C 0.092476 6 C 0.092472 9 C -0.184948 11 C 0.092472 14 C 0.092476 Electronic spatial extent (au): = 569.9065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0002 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9124 YY= -44.3378 ZZ= -35.6420 XY= -2.0907 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0517 YY= -5.3737 ZZ= 3.3220 XY= -2.0907 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0013 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0003 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0014 XYZ= -0.0012 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -86.6107 YYYY= -404.1851 ZZZZ= -308.2123 XXXY= -3.8309 XXXZ= 0.0000 YYYX= -14.8506 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -73.6568 XXZZ= -68.8969 YYZZ= -111.4121 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.3970 N-N= 2.317566167520D+02 E-N=-1.001854077121D+03 KE= 2.312267147434D+02 Symmetry A KE= 1.160249478131D+02 Symmetry B KE= 1.152017669303D+02 Exact polarizability: 49.664 -5.672 64.262 0.000 0.000 70.943 Approx polarizability: 45.748 -7.238 63.993 0.000 0.000 69.194 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 --- -817.8981 -3.1374 -0.0009 -0.0009 -0.0006 1.0963 Low frequencies --- 3.0949 209.5252 395.8966 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 0.4505995 8.0434487 2.5569248 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 -0.0208741 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.8981 209.5252 395.8966 Red. masses -- 9.8856 2.2191 6.7646 Frc consts -- 3.8963 0.0574 0.6247 IR Inten -- 5.8497 1.5751 0.0000 Raman Activ -- 0.0000 0.0000 16.9300 Depolar (P) -- 0.2338 0.7393 0.3833 Depolar (U) -- 0.3790 0.8501 0.5542 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 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 0.01 0.16 -0.02 5 1 -0.04 0.00 0.02 0.33 -0.02 0.05 0.02 0.25 0.01 6 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 0.05 0.33 0.00 7 1 0.04 0.00 0.02 -0.33 0.02 0.05 0.02 0.25 -0.01 8 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 0.01 0.16 0.02 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 -0.05 -0.20 -0.05 0.15 -0.17 -0.20 -0.01 -0.16 0.02 13 1 -0.04 0.00 0.02 0.33 -0.02 0.05 -0.02 -0.25 -0.01 14 6 -0.06 -0.43 -0.07 -0.15 0.04 -0.03 -0.05 -0.33 0.00 15 1 0.04 0.00 0.02 -0.33 0.02 0.05 -0.02 -0.25 0.01 16 1 0.05 0.20 -0.05 -0.15 0.17 -0.20 -0.01 -0.16 -0.02 4 5 6 B B A Frequencies -- 419.1664 422.0190 497.0763 Red. masses -- 4.3761 1.9980 1.8038 Frc consts -- 0.4530 0.2097 0.2626 IR Inten -- 0.0002 6.3563 0.0000 Raman Activ -- 17.2252 0.0006 3.8826 Depolar (P) -- 0.7500 0.7500 0.5427 Depolar (U) -- 0.8571 0.8571 0.7035 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 0.25 0.23 -0.10 -0.18 0.24 -0.08 0.02 0.36 5 1 -0.05 0.16 0.14 -0.16 0.02 -0.02 -0.28 0.06 -0.04 6 6 -0.04 -0.20 0.17 -0.06 -0.05 -0.05 -0.06 0.00 -0.09 7 1 0.05 -0.16 0.14 -0.16 0.02 0.02 -0.28 0.06 0.04 8 1 -0.05 -0.26 0.23 -0.09 -0.18 -0.24 -0.08 0.02 -0.36 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 -0.26 -0.23 -0.09 -0.18 0.24 0.08 -0.02 -0.36 13 1 0.05 -0.16 -0.14 -0.16 0.02 -0.02 0.28 -0.06 0.04 14 6 0.04 0.20 -0.17 -0.06 -0.05 -0.05 0.06 0.00 0.09 15 1 -0.05 0.16 -0.14 -0.16 0.02 0.02 0.28 -0.06 -0.04 16 1 0.05 0.25 -0.23 -0.10 -0.18 -0.24 0.08 -0.02 0.36 7 8 9 B A B Frequencies -- 528.0612 574.7438 876.1670 Red. masses -- 1.5775 2.6372 1.6029 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2914 0.0000 171.6284 Raman Activ -- 0.0000 36.1942 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 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 0.01 0.19 0.27 -0.09 -0.11 -0.11 0.03 0.14 0.03 5 1 -0.24 0.00 -0.03 0.02 -0.06 0.01 -0.12 -0.36 0.03 6 6 0.00 0.05 -0.07 -0.09 -0.06 0.05 0.01 -0.04 0.02 7 1 -0.24 0.00 0.03 0.02 -0.06 -0.01 -0.12 -0.36 -0.03 8 1 0.01 0.19 -0.27 -0.09 -0.11 0.11 0.03 0.14 -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 0.01 0.19 0.27 0.09 0.11 0.11 0.03 0.14 0.03 13 1 -0.24 0.00 -0.03 -0.02 0.06 -0.01 -0.12 -0.36 0.03 14 6 0.00 0.05 -0.07 0.09 0.06 -0.05 0.01 -0.04 0.02 15 1 -0.24 0.00 0.03 -0.02 0.06 0.01 -0.12 -0.36 -0.03 16 1 0.01 0.19 -0.27 0.09 0.11 -0.11 0.03 0.14 -0.03 10 11 12 A A B Frequencies -- 876.6273 905.2357 909.6129 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6299 0.5704 0.5580 IR Inten -- 0.0000 30.2054 0.0000 Raman Activ -- 9.7540 0.0000 0.7401 Depolar (P) -- 0.7223 0.1999 0.7500 Depolar (U) -- 0.8387 0.3332 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 -0.04 -0.14 -0.06 -0.05 -0.18 0.03 -0.08 -0.29 -0.20 5 1 0.16 0.31 0.02 -0.17 -0.42 0.02 0.26 0.20 0.11 6 6 -0.02 0.01 -0.04 0.01 0.02 -0.04 0.04 -0.02 0.03 7 1 0.16 0.31 -0.02 0.17 0.42 0.02 -0.26 -0.20 0.11 8 1 -0.04 -0.14 0.06 0.05 0.18 0.03 0.08 0.29 -0.20 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 0.04 0.14 0.06 -0.05 -0.18 0.03 0.08 0.29 0.20 13 1 -0.16 -0.31 -0.02 -0.17 -0.42 0.02 -0.26 -0.20 -0.11 14 6 0.02 -0.01 0.04 0.01 0.02 -0.04 -0.04 0.02 -0.03 15 1 -0.16 -0.31 0.02 0.17 0.42 0.02 0.26 0.20 -0.11 16 1 0.04 0.14 -0.06 0.05 0.18 0.03 -0.08 -0.29 0.20 13 14 15 A A B Frequencies -- 1019.1177 1087.2190 1097.1377 Red. masses -- 1.2973 1.9464 1.2730 Frc consts -- 0.7938 1.3555 0.9028 IR Inten -- 3.4861 0.0000 38.4512 Raman Activ -- 0.0000 36.3569 0.0000 Depolar (P) -- 0.1027 0.1282 0.7500 Depolar (U) -- 0.1862 0.2273 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 0.10 0.24 0.29 -0.01 -0.02 0.09 0.05 0.24 0.08 5 1 -0.23 -0.01 -0.15 -0.28 -0.14 -0.22 -0.20 -0.11 -0.14 6 6 -0.08 0.00 -0.01 0.02 0.03 0.12 0.02 -0.01 0.06 7 1 0.23 0.01 -0.15 -0.28 -0.14 0.22 -0.20 -0.11 0.14 8 1 -0.10 -0.24 0.29 -0.01 -0.02 -0.09 0.05 0.25 -0.08 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 0.10 0.24 0.29 0.01 0.02 -0.09 0.05 0.25 0.08 13 1 -0.23 -0.01 -0.15 0.28 0.14 0.22 -0.20 -0.11 -0.14 14 6 -0.08 0.00 -0.01 -0.02 -0.03 -0.12 0.02 -0.01 0.06 15 1 0.23 0.01 -0.15 0.28 0.14 -0.22 -0.20 -0.11 0.14 16 1 -0.10 -0.24 0.29 0.01 0.02 0.09 0.05 0.24 -0.08 16 17 18 B B A Frequencies -- 1107.3977 1135.3869 1137.2361 Red. masses -- 1.0524 1.7030 1.0261 Frc consts -- 0.7604 1.2934 0.7819 IR Inten -- 0.0001 4.2808 2.7739 Raman Activ -- 3.5575 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.0912 Depolar (U) -- 0.8571 0.8571 0.1671 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 -0.03 -0.23 0.25 0.04 0.04 -0.02 0.08 0.35 -0.18 5 1 -0.09 0.26 -0.16 0.09 -0.31 0.27 0.05 -0.24 0.12 6 6 -0.03 0.01 -0.01 0.02 0.02 -0.11 -0.01 -0.01 0.01 7 1 0.10 -0.26 -0.16 0.09 -0.31 -0.26 -0.05 0.24 0.12 8 1 0.03 0.23 0.25 0.04 0.04 0.02 -0.08 -0.35 -0.18 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 0.03 0.23 -0.25 0.04 0.04 -0.02 0.08 0.35 -0.18 13 1 0.10 -0.26 0.16 0.09 -0.31 0.26 0.05 -0.24 0.12 14 6 0.03 -0.01 0.01 0.02 0.02 -0.11 -0.01 -0.01 0.01 15 1 -0.09 0.26 0.16 0.09 -0.31 -0.27 -0.05 0.24 0.12 16 1 -0.03 -0.23 -0.25 0.04 0.04 0.02 -0.08 -0.35 -0.18 19 20 21 A A B Frequencies -- 1164.9360 1221.9321 1247.3251 Red. masses -- 1.2574 1.1709 1.2331 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9711 12.5873 7.7185 Depolar (P) -- 0.6642 0.0861 0.7500 Depolar (U) -- 0.7982 0.1586 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 0.19 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 -0.01 -0.16 0.01 -0.12 -0.43 -0.03 0.05 0.33 -0.05 5 1 0.00 -0.40 0.20 -0.01 0.04 -0.02 0.09 0.34 -0.06 6 6 0.02 0.03 -0.06 -0.04 0.03 0.03 0.02 0.07 0.01 7 1 0.00 -0.40 -0.20 -0.01 0.04 0.02 -0.09 -0.34 -0.06 8 1 -0.01 -0.16 -0.01 -0.12 -0.43 0.03 -0.05 -0.33 -0.05 9 6 0.04 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 -0.02 10 1 -0.05 -0.19 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 0.01 0.16 -0.01 0.12 0.43 0.03 -0.05 -0.33 0.05 13 1 0.00 0.40 -0.20 0.01 -0.04 0.02 -0.09 -0.34 0.06 14 6 -0.02 -0.03 0.06 0.04 -0.03 -0.03 -0.02 -0.07 -0.01 15 1 0.00 0.40 0.20 0.01 -0.04 -0.02 0.09 0.34 0.06 16 1 0.01 0.16 0.01 0.12 0.43 -0.03 0.05 0.33 0.05 22 23 24 B A A Frequencies -- 1267.1110 1367.8663 1391.5491 Red. masses -- 1.3423 1.4594 1.8723 Frc consts -- 1.2697 1.6088 2.1361 IR Inten -- 6.1958 2.9379 0.0000 Raman Activ -- 0.0000 0.0000 23.8855 Depolar (P) -- 0.7500 0.0605 0.2106 Depolar (U) -- 0.8571 0.1141 0.3479 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 0.07 0.40 -0.08 -0.02 0.19 -0.19 0.03 -0.19 0.39 5 1 0.14 0.23 0.03 -0.02 0.14 -0.09 -0.06 0.12 -0.10 6 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 0.08 -0.03 -0.01 7 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 -0.06 0.12 0.10 8 1 0.07 0.40 0.08 0.02 -0.19 -0.19 0.03 -0.19 -0.39 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 0.07 0.40 -0.08 -0.02 0.19 -0.19 -0.03 0.19 -0.39 13 1 0.14 0.23 0.03 -0.02 0.14 -0.09 0.06 -0.12 0.10 14 6 -0.02 -0.07 -0.04 0.06 0.01 -0.05 -0.08 0.03 0.01 15 1 0.14 0.23 -0.03 0.02 -0.14 -0.09 0.06 -0.12 -0.10 16 1 0.07 0.40 0.08 0.02 -0.19 -0.19 -0.03 0.19 0.39 25 26 27 B B A Frequencies -- 1411.8946 1414.4129 1575.2515 Red. masses -- 1.3653 1.9622 1.4008 Frc consts -- 1.6035 2.3128 2.0480 IR Inten -- 0.0000 1.1726 4.9131 Raman Activ -- 26.1139 0.0001 0.0000 Depolar (P) -- 0.7500 0.7500 0.2037 Depolar (U) -- 0.8571 0.8571 0.3384 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 0.04 -0.07 0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 5 1 0.06 0.04 0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 6 6 -0.05 0.03 0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 7 1 -0.06 -0.04 0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 8 1 -0.04 0.07 0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 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 -0.04 0.07 -0.20 -0.04 0.12 -0.38 0.03 0.00 -0.14 13 1 -0.06 -0.04 -0.03 0.01 -0.21 0.09 -0.21 0.12 -0.19 14 6 0.05 -0.03 -0.05 -0.08 0.05 0.03 -0.02 0.02 -0.01 15 1 0.06 0.04 -0.03 0.01 -0.21 -0.09 0.21 -0.12 -0.19 16 1 0.04 -0.07 -0.20 -0.04 0.12 0.38 -0.03 0.00 -0.14 28 29 30 B A B Frequencies -- 1605.9948 1677.7610 1679.5051 Red. masses -- 1.2441 1.4323 1.2232 Frc consts -- 1.8906 2.3754 2.0329 IR Inten -- 0.0000 0.1982 11.5220 Raman Activ -- 18.3281 0.0000 0.0000 Depolar (P) -- 0.7500 0.2005 0.7500 Depolar (U) -- 0.8571 0.3340 0.8571 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 -0.01 0.08 0.26 -0.03 0.11 0.34 -0.04 0.07 0.33 5 1 0.29 -0.07 0.19 0.29 0.01 0.08 0.32 -0.07 0.15 6 6 0.02 0.00 0.00 0.03 0.01 -0.07 -0.03 0.01 0.06 7 1 -0.29 0.07 0.19 -0.29 -0.01 0.08 0.32 -0.07 -0.15 8 1 0.01 -0.08 0.26 0.03 -0.11 0.34 -0.04 0.07 -0.33 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 0.01 -0.08 -0.26 -0.03 0.11 0.34 -0.04 0.07 0.33 13 1 -0.29 0.07 -0.19 0.29 0.01 0.08 0.32 -0.07 0.15 14 6 -0.02 0.00 0.00 0.03 0.01 -0.07 -0.03 0.01 0.06 15 1 0.29 -0.07 -0.19 -0.29 -0.01 0.08 0.32 -0.07 -0.15 16 1 -0.01 0.08 -0.26 0.03 -0.11 0.34 -0.04 0.07 -0.33 31 32 33 A B B Frequencies -- 1680.7513 1732.0658 3299.1793 Red. masses -- 1.2186 2.5173 1.0604 Frc consts -- 2.0282 4.4495 6.8005 IR Inten -- 0.0000 0.0000 18.9334 Raman Activ -- 18.7549 3.3383 0.1677 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 0.12 0.01 0.00 0.03 4 1 0.05 -0.07 -0.32 0.06 -0.04 -0.32 -0.24 0.04 -0.01 5 1 -0.33 0.06 -0.15 -0.22 0.03 -0.02 0.15 -0.10 -0.30 6 6 0.03 -0.01 -0.06 -0.03 0.02 0.11 0.01 0.00 -0.03 7 1 -0.33 0.06 0.15 0.22 -0.03 -0.02 0.17 -0.12 0.34 8 1 0.05 -0.07 0.32 -0.06 0.04 -0.32 -0.27 0.05 0.01 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 -0.05 0.07 0.32 -0.06 0.04 0.32 -0.27 0.05 -0.01 13 1 0.33 -0.06 0.15 0.22 -0.03 0.02 0.17 -0.12 -0.34 14 6 -0.03 0.01 0.06 0.03 -0.02 -0.12 0.01 0.00 -0.03 15 1 0.33 -0.06 -0.15 -0.22 0.03 0.02 0.15 -0.10 0.30 16 1 -0.05 0.07 -0.32 0.06 -0.04 0.32 -0.24 0.04 0.01 34 35 36 B A A Frequencies -- 3299.6666 3303.9846 3306.0291 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8393 6.8073 IR Inten -- 0.0639 0.0075 42.1649 Raman Activ -- 48.5317 149.2473 0.0226 Depolar (P) -- 0.7500 0.2682 0.4077 Depolar (U) -- 0.8571 0.4229 0.5792 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 -0.02 0.01 0.00 -0.36 0.15 0.00 0.01 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 -0.33 0.06 -0.01 -0.22 0.04 -0.01 0.34 -0.06 0.02 5 1 0.18 -0.12 -0.34 0.15 -0.10 -0.29 -0.16 0.11 0.31 6 6 -0.01 0.00 0.03 0.01 0.00 -0.03 0.02 0.00 -0.03 7 1 -0.16 0.10 -0.30 0.15 -0.11 0.30 0.16 -0.11 0.31 8 1 0.30 -0.05 -0.01 -0.23 0.04 0.01 -0.33 0.06 0.02 9 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 10 1 -0.02 0.01 0.00 0.36 -0.15 0.00 -0.01 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 0.30 -0.05 0.01 0.23 -0.04 0.01 0.33 -0.06 0.02 13 1 -0.16 0.10 0.30 -0.15 0.11 0.30 -0.16 0.11 0.31 14 6 0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 15 1 0.18 -0.12 0.34 -0.15 0.10 -0.29 0.16 -0.11 0.31 16 1 -0.33 0.06 0.01 0.22 -0.04 -0.01 -0.34 0.06 0.02 37 38 39 B A A Frequencies -- 3316.9034 3319.4798 3372.4437 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0509 7.0352 7.4690 IR Inten -- 26.5629 0.0002 6.2412 Raman Activ -- 0.0001 319.9263 0.0082 Depolar (P) -- 0.7500 0.1416 0.5907 Depolar (U) -- 0.8571 0.2481 0.7427 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 -0.21 0.04 -0.01 0.26 -0.05 0.02 0.36 -0.06 0.03 5 1 0.04 -0.02 -0.07 -0.06 0.04 0.12 0.14 -0.10 -0.29 6 6 0.02 0.00 -0.01 -0.02 0.00 0.01 0.04 -0.01 0.02 7 1 0.04 -0.02 0.07 -0.06 0.04 -0.12 -0.14 0.10 -0.29 8 1 -0.21 0.04 0.01 0.26 -0.05 -0.01 -0.36 0.06 0.03 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 -0.21 0.04 -0.01 -0.26 0.05 -0.01 0.36 -0.06 0.03 13 1 0.04 -0.02 -0.07 0.06 -0.04 -0.12 0.14 -0.10 -0.29 14 6 0.02 0.00 -0.01 0.02 0.00 -0.01 0.04 -0.01 0.02 15 1 0.04 -0.02 0.07 0.06 -0.04 0.12 -0.14 0.10 -0.29 16 1 -0.21 0.04 0.01 -0.26 0.05 0.02 -0.36 0.06 0.03 40 41 42 A B B Frequencies -- 3378.0799 3378.4323 3382.9579 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4936 7.4886 7.4992 IR Inten -- 0.0003 0.0046 43.3155 Raman Activ -- 124.7842 93.2091 0.0093 Depolar (P) -- 0.6436 0.7500 0.7500 Depolar (U) -- 0.7832 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 0.35 -0.06 0.03 -0.37 0.06 -0.03 -0.37 0.06 -0.03 5 1 0.14 -0.10 -0.29 -0.13 0.09 0.28 -0.13 0.09 0.27 6 6 -0.04 0.01 -0.02 -0.04 0.01 -0.02 0.04 -0.01 0.02 7 1 0.14 -0.10 0.28 0.13 -0.10 0.28 -0.13 0.09 -0.27 8 1 0.34 -0.06 -0.03 0.38 -0.06 -0.03 -0.36 0.06 0.03 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 -0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 0.06 -0.03 13 1 -0.14 0.10 0.28 0.13 -0.10 -0.28 -0.13 0.09 0.27 14 6 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 15 1 -0.14 0.10 -0.29 -0.13 0.09 -0.28 -0.13 0.09 -0.27 16 1 -0.35 0.06 0.03 -0.37 0.06 0.03 -0.37 0.06 0.03 ------------------- - 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 -- 393.12022 447.46058 730.20931 X 0.02259 0.00000 0.99974 Y 0.99974 0.00000 -0.02259 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.22032 0.19357 0.11862 Rotational constants (GHZ): 4.59081 4.03330 2.47154 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.0 (Joules/Mol) 95.77150 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.61 603.09 607.19 715.18 (Kelvin) 759.76 826.93 1260.61 1261.27 1302.43 1308.73 1466.28 1564.26 1578.53 1593.30 1633.57 1636.23 1676.08 1758.09 1794.62 1823.09 1968.05 2002.13 2031.40 2035.02 2266.43 2310.67 2413.92 2416.43 2418.22 2492.05 4746.78 4747.48 4753.69 4756.63 4772.28 4775.99 4852.19 4860.30 4860.80 4867.32 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124770 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.494553 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 71.886 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 24.977 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.665 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.407330D-57 -57.390054 -132.145482 Total V=0 0.646934D+13 12.810860 29.498095 Vib (Bot) 0.217254D-69 -69.663031 -160.405058 Vib (Bot) 1 0.948115D+00 -0.023139 -0.053279 Vib (Bot) 2 0.451558D+00 -0.345287 -0.795052 Vib (Bot) 3 0.419168D+00 -0.377612 -0.869483 Vib (Bot) 4 0.415427D+00 -0.381505 -0.878448 Vib (Bot) 5 0.331497D+00 -0.479521 -1.104138 Vib (Bot) 6 0.303407D+00 -0.517974 -1.192679 Vib (Bot) 7 0.266525D+00 -0.574262 -1.322288 Vib (V=0) 0.345050D+01 0.537883 1.238520 Vib (V=0) 1 0.157188D+01 0.196419 0.452271 Vib (V=0) 2 0.117372D+01 0.069566 0.160182 Vib (V=0) 3 0.115246D+01 0.061625 0.141897 Vib (V=0) 4 0.115006D+01 0.060721 0.139815 Vib (V=0) 5 0.109991D+01 0.041356 0.095227 Vib (V=0) 6 0.108486D+01 0.035372 0.081447 Vib (V=0) 7 0.106660D+01 0.028002 0.064476 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.641476D+05 4.807180 11.068941 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000013 -0.000004131 -0.000023630 2 1 0.000002113 -0.000002549 0.000003021 3 6 -0.000002270 0.000002708 -0.000028894 4 1 -0.000003270 0.000007198 0.000016119 5 1 0.000003928 -0.000000635 0.000003378 6 6 -0.000002183 -0.000028583 0.000043604 7 1 0.000005892 -0.000000134 -0.000006411 8 1 0.000008382 -0.000012933 -0.000007187 9 6 -0.000000013 0.000004131 -0.000023630 10 1 -0.000002113 0.000002549 0.000003021 11 6 0.000002183 0.000028583 0.000043604 12 1 -0.000008382 0.000012933 -0.000007187 13 1 -0.000005892 0.000000134 -0.000006411 14 6 0.000002270 -0.000002708 -0.000028894 15 1 -0.000003928 0.000000635 0.000003378 16 1 0.000003270 -0.000007198 0.000016119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043604 RMS 0.000014260 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000027182 RMS 0.000007752 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 --- -0.14159 0.00725 0.01004 0.01422 0.01481 Eigenvalues --- 0.01751 0.02086 0.02850 0.03108 0.03255 Eigenvalues --- 0.04387 0.04516 0.06126 0.07034 0.07445 Eigenvalues --- 0.08254 0.09801 0.11777 0.12510 0.13619 Eigenvalues --- 0.14541 0.14913 0.16145 0.17880 0.20141 Eigenvalues --- 0.29757 0.30093 0.32294 0.34841 0.36273 Eigenvalues --- 0.36571 0.39051 0.39279 0.39412 0.39559 Eigenvalues --- 0.39847 0.39879 0.51242 0.53106 0.60275 Eigenvalues --- 0.78956 0.80515 Eigenvectors required to have negative eigenvalues: R8 R2 R15 D13 D33 1 -0.28127 -0.24323 -0.24323 0.21358 0.21358 D3 D31 D2 D28 R3 1 -0.20967 -0.20967 0.20060 0.20060 0.19973 Angle between quadratic step and forces= 62.50 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00010240 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.93D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62527 0.00001 0.00000 0.00007 0.00007 2.62534 R3 2.62531 0.00003 0.00000 0.00003 0.00003 2.62534 R4 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R5 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R6 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R7 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R8 3.81833 -0.00001 0.00000 -0.00027 -0.00027 3.81806 R9 4.52112 -0.00001 0.00000 -0.00042 -0.00042 4.52070 R10 4.81104 -0.00001 0.00000 -0.00044 -0.00044 4.81060 R11 4.52112 -0.00001 0.00000 -0.00042 -0.00042 4.52070 R12 4.81104 -0.00001 0.00000 -0.00044 -0.00044 4.81060 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62531 0.00003 0.00000 0.00003 0.00003 2.62534 R15 2.62527 0.00001 0.00000 0.00007 0.00007 2.62534 R16 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R17 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R18 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R19 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 A1 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A2 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A3 2.10314 0.00001 0.00000 0.00000 0.00000 2.10314 A4 2.07492 -0.00002 0.00000 -0.00018 -0.00018 2.07474 A5 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A6 1.98645 0.00001 0.00000 0.00006 0.00006 1.98651 A7 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A8 2.07474 -0.00001 0.00000 0.00000 0.00000 2.07474 A9 1.77764 0.00000 0.00000 -0.00001 -0.00001 1.77762 A10 1.57960 0.00000 0.00000 -0.00006 -0.00006 1.57954 A11 1.98641 0.00000 0.00000 0.00010 0.00010 1.98651 A12 1.75529 0.00000 0.00000 -0.00001 -0.00001 1.75528 A13 2.14096 0.00000 0.00000 -0.00005 -0.00005 2.14092 A14 1.27444 0.00000 0.00000 0.00007 0.00007 1.27451 A15 2.06288 -0.00001 0.00000 -0.00005 -0.00005 2.06283 A16 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A17 2.10314 0.00001 0.00000 0.00000 0.00000 2.10314 A18 1.77764 0.00000 0.00000 -0.00001 -0.00001 1.77762 A19 1.75529 0.00000 0.00000 -0.00001 -0.00001 1.75528 A20 1.57960 0.00000 0.00000 -0.00006 -0.00006 1.57954 A21 2.14096 0.00000 0.00000 -0.00005 -0.00005 2.14092 A22 2.07474 -0.00001 0.00000 0.00000 0.00000 2.07474 A23 2.07711 0.00000 0.00000 -0.00003 -0.00003 2.07707 A24 1.98641 0.00000 0.00000 0.00010 0.00010 1.98651 A25 1.27444 0.00000 0.00000 0.00007 0.00007 1.27451 A26 2.07710 0.00000 0.00000 -0.00003 -0.00003 2.07707 A27 2.07492 -0.00002 0.00000 -0.00018 -0.00018 2.07474 A28 1.98645 0.00001 0.00000 0.00006 0.00006 1.98651 D1 -2.87114 0.00001 0.00000 0.00010 0.00010 -2.87103 D2 -0.31543 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D3 0.62482 0.00000 0.00000 0.00021 0.00021 0.62503 D4 -3.10265 0.00000 0.00000 -0.00003 -0.00003 -3.10268 D5 0.31551 0.00000 0.00000 0.00006 0.00006 0.31556 D6 2.87082 0.00000 0.00000 0.00022 0.00022 2.87103 D7 -1.59233 0.00000 0.00000 0.00009 0.00009 -1.59224 D8 -1.17120 0.00000 0.00000 0.00012 0.00012 -1.17108 D9 3.10272 0.00001 0.00000 -0.00004 -0.00004 3.10268 D10 -0.62515 0.00001 0.00000 0.00012 0.00012 -0.62503 D11 1.19488 0.00001 0.00000 -0.00001 -0.00001 1.19487 D12 1.61602 0.00001 0.00000 0.00002 0.00002 1.61604 D13 2.24450 0.00000 0.00000 -0.00004 -0.00004 2.24446 D14 -1.45437 0.00000 0.00000 0.00007 0.00007 -1.45430 D15 0.29951 0.00000 0.00000 0.00008 0.00008 0.29960 D16 -0.95946 0.00001 0.00000 -0.00004 -0.00004 -0.95950 D17 -3.10454 0.00001 0.00000 0.00000 0.00000 -3.10453 D18 -3.10454 0.00001 0.00000 0.00000 0.00000 -3.10453 D19 1.03357 0.00001 0.00000 0.00005 0.00005 1.03362 D20 -1.59233 0.00000 0.00000 0.00009 0.00009 -1.59224 D21 -1.17120 0.00000 0.00000 0.00012 0.00012 -1.17108 D22 2.87082 0.00000 0.00000 0.00022 0.00022 2.87103 D23 0.31551 0.00000 0.00000 0.00006 0.00006 0.31556 D24 1.19488 0.00001 0.00000 -0.00001 -0.00001 1.19487 D25 1.61602 0.00001 0.00000 0.00002 0.00002 1.61604 D26 -0.62515 0.00001 0.00000 0.00012 0.00012 -0.62503 D27 3.10272 0.00001 0.00000 -0.00004 -0.00004 3.10268 D28 -0.31543 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D29 -2.87114 0.00001 0.00000 0.00010 0.00010 -2.87103 D30 -3.10265 0.00000 0.00000 -0.00003 -0.00003 -3.10268 D31 0.62482 0.00000 0.00000 0.00021 0.00021 0.62503 D32 0.29951 0.00000 0.00000 0.00008 0.00008 0.29960 D33 2.24450 0.00000 0.00000 -0.00004 -0.00004 2.24446 D34 -1.45437 0.00000 0.00000 0.00007 0.00007 -1.45430 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000436 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-1.845289D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0758 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(6,7) 1.076 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,11) 2.0206 -DE/DX = 0.0 ! ! R9 R(6,12) 2.3925 -DE/DX = 0.0 ! ! R10 R(7,12) 2.5459 -DE/DX = 0.0 ! ! R11 R(8,11) 2.3925 -DE/DX = 0.0 ! ! R12 R(8,13) 2.5459 -DE/DX = 0.0 ! ! R13 R(9,10) 1.0758 -DE/DX = 0.0 ! ! R14 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R15 R(9,14) 1.3892 -DE/DX = 0.0 ! ! R16 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R17 R(11,13) 1.076 -DE/DX = 0.0 ! ! R18 R(14,15) 1.076 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1906 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1942 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5009 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8844 -DE/DX = 0.0 ! ! A5 A(1,3,5) 119.0092 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.815 -DE/DX = 0.0 ! ! A7 A(1,6,7) 119.0096 -DE/DX = 0.0 ! ! A8 A(1,6,8) 118.8739 -DE/DX = 0.0 ! ! A9 A(1,6,11) 101.851 -DE/DX = 0.0 ! ! A10 A(1,6,12) 90.5043 -DE/DX = 0.0 ! ! A11 A(7,6,8) 113.813 -DE/DX = 0.0 ! ! A12 A(7,6,11) 100.5709 -DE/DX = 0.0 ! ! A13 A(8,6,12) 122.6681 -DE/DX = 0.0 ! ! A14 A(6,8,13) 73.0201 -DE/DX = 0.0 ! ! A15 A(10,9,11) 118.1942 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.1906 -DE/DX = 0.0 ! ! A17 A(11,9,14) 120.5009 -DE/DX = 0.0 ! ! A18 A(6,11,9) 101.851 -DE/DX = 0.0 ! ! A19 A(6,11,13) 100.5709 -DE/DX = 0.0 ! ! A20 A(8,11,9) 90.5043 -DE/DX = 0.0 ! ! A21 A(8,11,12) 122.6681 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.8739 -DE/DX = 0.0 ! ! A23 A(9,11,13) 119.0096 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.813 -DE/DX = 0.0 ! ! A25 A(7,12,11) 73.0201 -DE/DX = 0.0 ! ! A26 A(9,14,15) 119.0092 -DE/DX = 0.0 ! ! A27 A(9,14,16) 118.8844 -DE/DX = 0.0 ! ! A28 A(15,14,16) 113.815 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.504 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -18.0725 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 35.7996 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -177.7689 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 18.0773 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 164.4857 -DE/DX = 0.0 ! ! D7 D(2,1,6,11) -91.234 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) -67.1047 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) 177.773 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) -35.8186 -DE/DX = 0.0 ! ! D11 D(3,1,6,11) 68.4617 -DE/DX = 0.0 ! ! D12 D(3,1,6,12) 92.5909 -DE/DX = 0.0 ! ! D13 D(1,6,8,13) 128.6006 -DE/DX = 0.0 ! ! D14 D(7,6,8,13) -83.3292 -DE/DX = 0.0 ! ! D15 D(12,6,8,13) 17.1609 -DE/DX = 0.0 ! ! D16 D(1,6,11,9) -54.973 -DE/DX = 0.0 ! ! D17 D(1,6,11,13) -177.8769 -DE/DX = 0.0 ! ! D18 D(7,6,11,9) -177.8769 -DE/DX = 0.0 ! ! D19 D(7,6,11,13) 59.2191 -DE/DX = 0.0 ! ! D20 D(10,9,11,6) -91.234 -DE/DX = 0.0 ! ! D21 D(10,9,11,8) -67.1047 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) 164.4857 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 18.0773 -DE/DX = 0.0 ! ! D24 D(14,9,11,6) 68.4617 -DE/DX = 0.0 ! ! D25 D(14,9,11,8) 92.5909 -DE/DX = 0.0 ! ! D26 D(14,9,11,12) -35.8186 -DE/DX = 0.0 ! ! D27 D(14,9,11,13) 177.773 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -18.0725 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -164.504 -DE/DX = 0.0 ! ! D30 D(11,9,14,15) -177.7689 -DE/DX = 0.0 ! ! D31 D(11,9,14,16) 35.7996 -DE/DX = 0.0 ! ! D32 D(8,11,12,7) 17.1609 -DE/DX = 0.0 ! ! D33 D(9,11,12,7) 128.6006 -DE/DX = 0.0 ! ! D34 D(13,11,12,7) -83.3292 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RHF|3-21G|C6H10|XZ7013|07-Dec-2015 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||ch airTS 321G method 1||0,1|C,0.0495309707,1.4387166844,-0.0000010007|H,0 .9764160868,1.9849150838,-0.0000598019|C,-0.4089120663,0.9238763631,-1 .2061245977|H,-1.4315100397,0.6027800743,-1.2780585838|H,-0.0108883247 ,1.315842392,-2.1257472553|C,-0.4088531447,0.9238616361,1.2061630489|H ,-0.0108299201,1.315865953,2.1257733226|H,-1.4315721003,0.6030988152,1 .2780548677|C,-0.0495309707,-1.4387166844,-0.0000010006|H,-0.976416086 8,-1.9849150838,-0.0000598018|C,0.4088531447,-0.923861636,1.2061630489 |H,1.4315721003,-0.6030988151,1.2780548677|H,0.0108299201,-1.315865952 8,2.1257733226|C,0.4089120663,-0.9238763632,-1.2061245976|H,0.01088832 47,-1.3158423921,-2.1257472552|H,1.4315100397,-0.6027800744,-1.2780585 838||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193225|RMSD=3.459e-01 0|RMSF=1.426e-005|ZeroPoint=0.1526216|Thermal=0.1579812|Dipole=0.,0.,- 0.0000709|DipoleDeriv=-0.042939,0.4512649,-0.0000045,0.0897557,-0.6182 618,-0.0000745,0.0000027,-0.0000486,0.0239992,-0.0597198,-0.1852371,0. 0000078,-0.0680174,0.1106028,0.0000092,0.0000085,0.0000234,0.0314761,0 .103416,-0.0992458,0.121466,0.0489246,0.1358384,-0.10509,-0.068355,-0. 1283412,0.0132704,-0.0887719,0.0025119,-0.0386476,-0.0504058,0.0351811 ,0.0021539,0.0156822,0.0289714,0.0244708,0.0366853,-0.0362732,0.012226 5,-0.0093827,0.0828179,0.1291928,0.0201798,0.0694898,-0.0654802,0.1034 903,-0.0993184,-0.1215325,0.0487961,0.1359097,0.1052376,0.0683849,0.12 83383,0.0132657,0.0366742,-0.036233,-0.0122245,-0.0093554,0.0827516,-0 .1292501,-0.0201886,-0.0695068,-0.0654733,-0.0888351,0.0025307,0.03867 81,-0.050315,0.0351603,-0.0021805,-0.0156911,-0.028972,0.0244713,-0.04 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