Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12344. 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 method2.ch k Default route: MaxDisk=10GB ------------------------------------------------------ # opt=(calcfc,modredundant) hf/3-21g geom=connectivity ------------------------------------------------------ 1/10=4,18=120,19=15,38=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; 1/10=4,18=20,19=15/3(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; 1/18=20,19=15/3(-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 method2 -------------------- 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. The following ModRedundant input section has been read: B 6 11 F B 3 14 F 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(3,14) 2.2 frozen, calculate D2E/DX2 analyt! ! R7 R(6,7) 1.0722 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.074 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.2 frozen, calculate D2E/DX2 analyt! ! R10 R(6,12) 2.2732 calculate D2E/DX2 analytically ! ! R11 R(7,12) 2.3234 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2732 calculate D2E/DX2 analytically ! ! R13 R(8,13) 2.3234 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.0751 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.3383 calculate D2E/DX2 analytically ! ! R16 R(9,14) 1.3383 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.074 calculate D2E/DX2 analytically ! ! R18 R(11,13) 1.0722 calculate D2E/DX2 analytically ! ! R19 R(14,15) 1.0722 calculate D2E/DX2 analytically ! ! R20 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= 92 maximum allowed number of steps= 100. 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= 1.22D-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. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.044072227 RMS 0.011880847 Search for a local minimum. Step number 1 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00667 0.00968 0.01547 0.01667 0.01868 Eigenvalues --- 0.02194 0.02280 0.03228 0.03871 0.04559 Eigenvalues --- 0.04599 0.05596 0.07346 0.07521 0.07967 Eigenvalues --- 0.08794 0.12698 0.12795 0.13697 0.14432 Eigenvalues --- 0.15465 0.16398 0.16853 0.16926 0.26915 Eigenvalues --- 0.32268 0.34902 0.37293 0.37499 0.39004 Eigenvalues --- 0.39358 0.39813 0.39950 0.40327 0.40408 Eigenvalues --- 0.47448 0.53321 0.65079 0.71496 0.83826 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-4.34111299D-02 EMin= 6.66930673D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06930805 RMS(Int)= 0.00968917 Iteration 2 RMS(Cart)= 0.00985885 RMS(Int)= 0.00271563 Iteration 3 RMS(Cart)= 0.00018068 RMS(Int)= 0.00271270 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00271270 Iteration 1 RMS(Cart)= 0.00021008 RMS(Int)= 0.00016498 Iteration 2 RMS(Cart)= 0.00006608 RMS(Int)= 0.00018302 Iteration 3 RMS(Cart)= 0.00003933 RMS(Int)= 0.00020869 Iteration 4 RMS(Cart)= 0.00002420 RMS(Int)= 0.00022828 Iteration 5 RMS(Cart)= 0.00001493 RMS(Int)= 0.00024144 Iteration 6 RMS(Cart)= 0.00000921 RMS(Int)= 0.00024989 Iteration 7 RMS(Cart)= 0.00000568 RMS(Int)= 0.00025522 Iteration 8 RMS(Cart)= 0.00000350 RMS(Int)= 0.00025855 Iteration 9 RMS(Cart)= 0.00000216 RMS(Int)= 0.00026062 Iteration 10 RMS(Cart)= 0.00000133 RMS(Int)= 0.00026191 Iteration 11 RMS(Cart)= 0.00000082 RMS(Int)= 0.00026270 ClnCor: largest displacement from symmetrization is 2.43D-01 for atom 7. 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 0.00104 0.00104 2.03274 R2 2.52897 0.04407 0.00000 0.06630 0.06613 2.59511 R3 2.52897 0.03991 0.00000 0.05168 0.05185 2.58083 R4 2.02953 -0.00399 0.00000 -0.00492 -0.00492 2.02461 R5 2.02621 0.00037 0.00000 -0.00022 -0.00022 2.02599 R6 4.15740 0.02329 0.00000 0.00000 0.00000 4.15740 R7 2.02621 -0.00117 0.00000 -0.00102 -0.00124 2.02497 R8 2.02953 -0.00673 0.00000 -0.01299 -0.01298 2.01655 R9 4.15740 0.00400 0.00000 0.00000 0.00001 4.15741 R10 4.29579 0.00894 0.00000 0.09674 0.09626 4.39205 R11 4.39066 0.00460 0.00000 0.09631 0.09553 4.48619 R12 4.29579 0.00894 0.00000 0.09674 0.09626 4.39205 R13 4.39066 0.00460 0.00000 0.09631 0.09553 4.48619 R14 2.03170 0.00264 0.00000 0.00104 0.00104 2.03274 R15 2.52897 0.03991 0.00000 0.05168 0.05185 2.58083 R16 2.52897 0.04407 0.00000 0.06630 0.06613 2.59511 R17 2.02953 -0.00673 0.00000 -0.01299 -0.01298 2.01655 R18 2.02621 -0.00117 0.00000 -0.00102 -0.00124 2.02497 R19 2.02621 0.00037 0.00000 -0.00022 -0.00022 2.02599 R20 2.02953 -0.00399 0.00000 -0.00492 -0.00492 2.02461 A1 2.04433 0.00747 0.00000 0.02527 0.02304 2.06737 A2 2.04433 0.00768 0.00000 0.02018 0.01790 2.06223 A3 2.19434 -0.01503 0.00000 -0.04332 -0.04474 2.14960 A4 2.13243 0.00026 0.00000 -0.02710 -0.03629 2.09614 A5 2.10071 0.00332 0.00000 0.02069 0.01151 2.11222 A6 2.05005 -0.00357 0.00000 0.00652 -0.00295 2.04709 A7 2.10071 0.00486 0.00000 0.00206 0.00018 2.10089 A8 2.13243 -0.00165 0.00000 0.00767 0.00490 2.13732 A9 1.64236 0.00494 0.00000 0.04693 0.04793 1.69029 A10 1.46216 0.00879 0.00000 0.05213 0.05331 1.51547 A11 2.05005 -0.00321 0.00000 -0.00967 -0.01115 2.03890 A12 1.67375 -0.00224 0.00000 0.00086 0.00072 1.67447 A13 1.87130 0.00094 0.00000 0.04060 0.04044 1.91174 A14 1.55531 -0.00124 0.00000 -0.04373 -0.04343 1.51188 A15 2.04433 0.00768 0.00000 0.02018 0.01790 2.06223 A16 2.04433 0.00747 0.00000 0.02527 0.02304 2.06737 A17 2.19434 -0.01503 0.00000 -0.04332 -0.04474 2.14960 A18 1.64236 0.00494 0.00000 0.04693 0.04793 1.69029 A19 1.67375 -0.00224 0.00000 0.00086 0.00072 1.67447 A20 1.46216 0.00879 0.00000 0.05213 0.05331 1.51547 A21 1.87130 0.00094 0.00000 0.04060 0.04044 1.91174 A22 2.13243 -0.00165 0.00000 0.00767 0.00490 2.13732 A23 2.10071 0.00486 0.00000 0.00206 0.00018 2.10089 A24 2.05005 -0.00321 0.00000 -0.00967 -0.01115 2.03890 A25 1.55531 -0.00124 0.00000 -0.04373 -0.04343 1.51188 A26 2.10071 0.00332 0.00000 0.02069 0.01151 2.11222 A27 2.13243 0.00026 0.00000 -0.02710 -0.03629 2.09614 A28 2.05005 -0.00357 0.00000 0.00652 -0.00295 2.04709 D1 3.14121 0.01696 0.00000 0.13526 0.13449 -3.00749 D2 0.00011 -0.00886 0.00000 -0.12488 -0.12364 -0.12353 D3 -0.02228 0.02400 0.00000 0.25540 0.25416 0.23187 D4 3.11981 -0.00183 0.00000 -0.00475 -0.00398 3.11583 D5 -0.00011 0.00596 0.00000 0.06506 0.06583 0.06573 D6 -3.14121 -0.00292 0.00000 -0.05536 -0.05666 3.08532 D7 -1.73303 0.00478 0.00000 0.03531 0.03560 -1.69743 D8 -1.28331 0.00357 0.00000 0.02578 0.02630 -1.25701 D9 -3.11981 -0.00108 0.00000 -0.05513 -0.05356 3.10982 D10 0.02228 -0.00995 0.00000 -0.17555 -0.17605 -0.15377 D11 1.43046 -0.00226 0.00000 -0.08489 -0.08380 1.34666 D12 1.88018 -0.00347 0.00000 -0.09442 -0.09309 1.78708 D13 1.91951 0.00738 0.00000 0.07786 0.07997 1.99948 D14 -1.22161 -0.00125 0.00000 -0.03924 -0.03843 -1.26004 D15 0.28779 -0.00349 0.00000 -0.01539 -0.01589 0.27190 D16 -0.93719 0.01055 0.00000 0.01541 0.01396 -0.92323 D17 -3.05116 0.00513 0.00000 0.00550 0.00503 -3.04614 D18 -3.05116 0.00513 0.00000 0.00550 0.00503 -3.04614 D19 1.11805 -0.00030 0.00000 -0.00441 -0.00391 1.11414 D20 -1.73303 0.00478 0.00000 0.03531 0.03560 -1.69743 D21 -1.28331 0.00357 0.00000 0.02578 0.02630 -1.25701 D22 -3.14121 -0.00292 0.00000 -0.05536 -0.05666 3.08532 D23 -0.00011 0.00596 0.00000 0.06506 0.06583 0.06573 D24 1.43046 -0.00226 0.00000 -0.08489 -0.08380 1.34666 D25 1.88018 -0.00347 0.00000 -0.09442 -0.09309 1.78708 D26 0.02228 -0.00995 0.00000 -0.17555 -0.17605 -0.15377 D27 -3.11981 -0.00108 0.00000 -0.05513 -0.05356 3.10982 D28 0.00011 -0.00886 0.00000 -0.12488 -0.12364 -0.12353 D29 3.14121 0.01696 0.00000 0.13526 0.13449 -3.00749 D30 3.11981 -0.00183 0.00000 -0.00475 -0.00398 3.11583 D31 -0.02228 0.02400 0.00000 0.25540 0.25416 0.23187 D32 0.28779 -0.00349 0.00000 -0.01539 -0.01589 0.27190 D33 1.91951 0.00738 0.00000 0.07786 0.07997 1.99948 D34 -1.22161 -0.00125 0.00000 -0.03924 -0.03843 -1.26004 Item Value Threshold Converged? Maximum Force 0.044180 0.000450 NO RMS Force 0.011713 0.000300 NO Maximum Displacement 0.210741 0.001800 NO RMS Displacement 0.069773 0.001200 NO Predicted change in Energy=-3.054630D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084419 1.397253 -0.011534 2 1 0 0.999411 1.962498 -0.030962 3 6 0 -0.463250 0.997697 -1.205806 4 1 0 -1.432882 0.542470 -1.226690 5 1 0 -0.058037 1.334303 -2.139569 6 6 0 -0.413883 1.019169 1.202519 7 1 0 0.066482 1.333933 2.107193 8 1 0 -1.341158 0.501077 1.304849 9 6 0 -0.084419 -1.397253 -0.011534 10 1 0 -0.999411 -1.962498 -0.030962 11 6 0 0.413883 -1.019169 1.202519 12 1 0 1.341158 -0.501077 1.304849 13 1 0 -0.066482 -1.333933 2.107193 14 6 0 0.463250 -0.997697 -1.205806 15 1 0 0.058037 -1.334303 -2.139569 16 1 0 1.432882 -0.542470 -1.226690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075680 0.000000 3 C 1.373271 2.109615 0.000000 4 H 2.123549 3.059786 1.071380 0.000000 5 H 2.133726 2.441115 1.072107 1.830450 0.000000 6 C 1.365715 2.099701 2.408926 2.677061 3.375720 7 H 2.119748 2.416021 3.371888 3.740224 4.248586 8 H 2.137351 3.065682 2.705687 2.533539 3.768910 9 C 2.799603 3.530297 2.702885 2.656593 3.462749 10 H 3.530297 4.404643 3.229625 2.809364 4.025084 11 C 2.724256 3.279430 3.261463 3.427873 4.114740 12 H 2.629813 2.823187 3.435928 3.897817 4.146128 13 H 3.459935 4.071153 4.070612 4.062353 5.015430 14 C 2.702885 3.229625 2.199999 2.442922 2.565517 15 H 3.462749 4.025084 2.565517 2.564852 2.671129 16 H 2.656593 2.809364 2.442922 3.064262 2.564852 6 7 8 9 10 6 C 0.000000 7 H 1.071569 0.000000 8 H 1.067113 1.821772 0.000000 9 C 2.724256 3.459935 2.629813 0.000000 10 H 3.279430 4.071153 2.823187 1.075680 0.000000 11 C 2.200005 2.544840 2.324175 1.365715 2.099701 12 H 2.324175 2.373987 2.863413 2.137351 3.065682 13 H 2.544840 2.671176 2.373987 2.119748 2.416021 14 C 3.261463 4.070612 3.435928 1.373271 2.109615 15 H 4.114740 5.015430 4.146128 2.133726 2.441115 16 H 3.427873 4.062353 3.897817 2.123549 3.059786 11 12 13 14 15 11 C 0.000000 12 H 1.067113 0.000000 13 H 1.071569 1.821772 0.000000 14 C 2.408926 2.705687 3.371888 0.000000 15 H 3.375720 3.768910 4.248586 1.072107 0.000000 16 H 2.677061 2.533539 3.740224 1.071380 1.830450 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 -0.272405 1.373040 0.008312 2 1 0 -1.255370 1.809493 0.027740 3 6 0 0.324221 1.051133 1.202584 4 1 0 1.346462 0.731071 1.223468 5 1 0 -0.122751 1.329912 2.136347 6 6 0 0.272405 1.065739 -1.205741 7 1 0 -0.246078 1.312723 -2.110415 8 1 0 1.261171 0.677665 -1.308071 9 6 0 0.272405 -1.373040 0.008312 10 1 0 1.255370 -1.809493 0.027740 11 6 0 -0.272405 -1.065739 -1.205741 12 1 0 -1.261171 -0.677665 -1.308071 13 1 0 0.246078 -1.312723 -2.110415 14 6 0 -0.324221 -1.051133 1.202584 15 1 0 0.122751 -1.329912 2.136347 16 1 0 -1.346462 -0.731071 1.223468 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5805590 3.8597043 2.4169381 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 230.6666536286 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= 6.93D-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 method2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000000 0.000000 0.006170 Ang= 0.71 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) = -231.600676756 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0011 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 -0.012316196 0.033035395 0.002697436 2 1 0.000958324 -0.001022245 -0.000312983 3 6 0.011432455 -0.028034323 -0.003477127 4 1 -0.003705319 0.008954585 -0.002407710 5 1 -0.002802953 0.002823211 -0.000656324 6 6 0.010403971 -0.020275971 0.002407912 7 1 -0.003526383 0.003837535 0.001934926 8 1 -0.009808898 0.014236915 -0.000186130 9 6 0.012316196 -0.033035395 0.002697436 10 1 -0.000958324 0.001022245 -0.000312983 11 6 -0.010403971 0.020275971 0.002407912 12 1 0.009808898 -0.014236915 -0.000186130 13 1 0.003526383 -0.003837535 0.001934926 14 6 -0.011432455 0.028034323 -0.003477127 15 1 0.002802953 -0.002823211 -0.000656324 16 1 0.003705319 -0.008954585 -0.002407710 ------------------------------------------------------------------- Cartesian Forces: Max 0.033035395 RMS 0.011460162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011050102 RMS 0.003464228 Search for a local minimum. Step number 2 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.09D-02 DEPred=-3.05D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-01 DXNew= 5.0454D-01 1.9165D+00 Trust test= 1.01D+00 RLast= 6.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00662 0.00967 0.01544 0.01666 0.01868 Eigenvalues --- 0.02190 0.02275 0.03218 0.03887 0.04523 Eigenvalues --- 0.04600 0.05609 0.07306 0.07475 0.07944 Eigenvalues --- 0.08773 0.12550 0.12793 0.13650 0.14421 Eigenvalues --- 0.15401 0.16322 0.16637 0.16869 0.26903 Eigenvalues --- 0.32248 0.35019 0.37291 0.37458 0.39012 Eigenvalues --- 0.39358 0.39816 0.39949 0.40327 0.40408 Eigenvalues --- 0.47972 0.53198 0.65076 0.67354 0.83819 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.09222192D-02 EMin= 6.61825388D-03 Quartic linear search produced a step of 0.82822. Iteration 1 RMS(Cart)= 0.05193288 RMS(Int)= 0.02055831 Iteration 2 RMS(Cart)= 0.01631627 RMS(Int)= 0.00545522 Iteration 3 RMS(Cart)= 0.00030320 RMS(Int)= 0.00545297 Iteration 4 RMS(Cart)= 0.00000199 RMS(Int)= 0.00545297 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00545297 Iteration 1 RMS(Cart)= 0.00031737 RMS(Int)= 0.00006623 Iteration 2 RMS(Cart)= 0.00002796 RMS(Int)= 0.00007023 Iteration 3 RMS(Cart)= 0.00001057 RMS(Int)= 0.00007454 Iteration 4 RMS(Cart)= 0.00000625 RMS(Int)= 0.00007784 Iteration 5 RMS(Cart)= 0.00000378 RMS(Int)= 0.00008009 Iteration 6 RMS(Cart)= 0.00000229 RMS(Int)= 0.00008153 Iteration 7 RMS(Cart)= 0.00000139 RMS(Int)= 0.00008243 Iteration 8 RMS(Cart)= 0.00000084 RMS(Int)= 0.00008299 ClnCor: largest displacement from symmetrization is 1.56D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03274 0.00028 0.00086 -0.00197 -0.00111 2.03163 R2 2.59511 0.00849 0.05477 -0.03318 0.02124 2.61634 R3 2.58083 0.00568 0.04294 -0.02981 0.01350 2.59433 R4 2.02461 -0.00040 -0.00408 0.00627 0.00220 2.02681 R5 2.02599 0.00040 -0.00019 0.00132 0.00114 2.02713 R6 4.15740 0.00032 0.00000 0.00000 0.00000 4.15740 R7 2.02497 0.00008 -0.00103 0.00173 0.00021 2.02518 R8 2.01655 0.00003 -0.01075 0.01320 0.00309 2.01965 R9 4.15741 0.00041 0.00001 0.00000 0.00000 4.15741 R10 4.39205 0.00417 0.07973 0.14971 0.23024 4.62229 R11 4.48619 0.00423 0.07912 0.22055 0.29940 4.78558 R12 4.39205 0.00417 0.07973 0.14971 0.23024 4.62229 R13 4.48619 0.00423 0.07912 0.22055 0.29940 4.78558 R14 2.03274 0.00028 0.00086 -0.00197 -0.00111 2.03163 R15 2.58083 0.00568 0.04294 -0.02981 0.01350 2.59433 R16 2.59511 0.00849 0.05477 -0.03318 0.02124 2.61634 R17 2.01655 0.00003 -0.01075 0.01320 0.00309 2.01965 R18 2.02497 0.00008 -0.00103 0.00173 0.00021 2.02518 R19 2.02599 0.00040 -0.00019 0.00132 0.00114 2.02713 R20 2.02461 -0.00040 -0.00408 0.00627 0.00220 2.02681 A1 2.06737 0.00021 0.01908 -0.01164 0.00146 2.06882 A2 2.06223 0.00070 0.01483 -0.00894 -0.00017 2.06206 A3 2.14960 -0.00134 -0.03705 0.01546 -0.02582 2.12378 A4 2.09614 0.00050 -0.03006 0.00965 -0.03548 2.06066 A5 2.11222 -0.00067 0.00953 -0.01246 -0.01792 2.09430 A6 2.04709 -0.00230 -0.00245 -0.00305 -0.02242 2.02468 A7 2.10089 -0.00026 0.00015 0.00532 -0.00208 2.09881 A8 2.13732 0.00047 0.00405 -0.02581 -0.03379 2.10353 A9 1.69029 0.00233 0.03970 0.01765 0.05884 1.74913 A10 1.51547 0.00244 0.04415 0.00033 0.04847 1.56394 A11 2.03890 -0.00074 -0.00924 0.00699 -0.01134 2.02755 A12 1.67447 0.00014 0.00059 0.01874 0.01868 1.69315 A13 1.91174 0.00156 0.03349 0.07349 0.10632 2.01806 A14 1.51188 -0.00170 -0.03597 -0.09137 -0.12527 1.38661 A15 2.06223 0.00070 0.01483 -0.00894 -0.00017 2.06206 A16 2.06737 0.00021 0.01908 -0.01164 0.00146 2.06882 A17 2.14960 -0.00134 -0.03705 0.01546 -0.02582 2.12378 A18 1.69029 0.00233 0.03970 0.01765 0.05884 1.74913 A19 1.67447 0.00014 0.00059 0.01874 0.01868 1.69315 A20 1.51547 0.00244 0.04415 0.00033 0.04847 1.56394 A21 1.91174 0.00156 0.03349 0.07349 0.10632 2.01806 A22 2.13732 0.00047 0.00405 -0.02581 -0.03379 2.10353 A23 2.10089 -0.00026 0.00015 0.00532 -0.00208 2.09881 A24 2.03890 -0.00074 -0.00924 0.00699 -0.01134 2.02755 A25 1.51188 -0.00170 -0.03597 -0.09137 -0.12527 1.38661 A26 2.11222 -0.00067 0.00953 -0.01246 -0.01792 2.09430 A27 2.09614 0.00050 -0.03006 0.00965 -0.03548 2.06066 A28 2.04709 -0.00230 -0.00245 -0.00305 -0.02242 2.02468 D1 -3.00749 0.00578 0.11139 -0.01658 0.09186 -2.91562 D2 -0.12353 -0.00581 -0.10240 -0.04368 -0.14224 -0.26577 D3 0.23187 0.01105 0.21050 0.04654 0.25318 0.48506 D4 3.11583 -0.00054 -0.00329 0.01943 0.01908 3.13491 D5 0.06573 0.00282 0.05453 0.06175 0.11630 0.18202 D6 3.08532 -0.00260 -0.04692 -0.07281 -0.11970 2.96562 D7 -1.69743 0.00127 0.02948 0.02737 0.05732 -1.64011 D8 -1.25701 0.00097 0.02178 0.01075 0.03158 -1.22543 D9 3.10982 -0.00246 -0.04436 -0.00134 -0.04433 3.06549 D10 -0.15377 -0.00789 -0.14581 -0.13590 -0.28033 -0.43410 D11 1.34666 -0.00401 -0.06940 -0.03572 -0.10330 1.24336 D12 1.78708 -0.00431 -0.07710 -0.05234 -0.12905 1.65804 D13 1.99948 0.00360 0.06623 0.07115 0.13781 2.13728 D14 -1.26004 -0.00162 -0.03183 -0.05892 -0.08826 -1.34830 D15 0.27190 -0.00081 -0.01316 0.03116 0.01705 0.28895 D16 -0.92323 0.00004 0.01157 -0.02263 -0.01647 -0.93969 D17 -3.04614 -0.00018 0.00416 -0.03540 -0.03237 -3.07851 D18 -3.04614 -0.00018 0.00416 -0.03540 -0.03237 -3.07851 D19 1.11414 -0.00039 -0.00324 -0.04817 -0.04827 1.06586 D20 -1.69743 0.00127 0.02948 0.02737 0.05732 -1.64011 D21 -1.25701 0.00097 0.02178 0.01075 0.03158 -1.22543 D22 3.08532 -0.00260 -0.04692 -0.07281 -0.11970 2.96562 D23 0.06573 0.00282 0.05453 0.06175 0.11630 0.18202 D24 1.34666 -0.00401 -0.06940 -0.03572 -0.10330 1.24336 D25 1.78708 -0.00431 -0.07710 -0.05234 -0.12905 1.65804 D26 -0.15377 -0.00789 -0.14581 -0.13590 -0.28033 -0.43410 D27 3.10982 -0.00246 -0.04436 -0.00134 -0.04433 3.06549 D28 -0.12353 -0.00581 -0.10240 -0.04368 -0.14224 -0.26577 D29 -3.00749 0.00578 0.11139 -0.01658 0.09186 -2.91562 D30 3.11583 -0.00054 -0.00329 0.01943 0.01908 3.13491 D31 0.23187 0.01105 0.21050 0.04654 0.25318 0.48506 D32 0.27190 -0.00081 -0.01316 0.03116 0.01705 0.28895 D33 1.99948 0.00360 0.06623 0.07115 0.13781 2.13728 D34 -1.26004 -0.00162 -0.03183 -0.05892 -0.08826 -1.34830 Item Value Threshold Converged? Maximum Force 0.011040 0.000450 NO RMS Force 0.003506 0.000300 NO Maximum Displacement 0.196592 0.001800 NO RMS Displacement 0.062730 0.001200 NO Predicted change in Energy=-1.368348D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047433 1.475475 -0.005456 2 1 0 0.969867 2.027654 -0.011956 3 6 0 -0.449592 1.003925 -1.208564 4 1 0 -1.459733 0.644116 -1.230959 5 1 0 -0.066140 1.387033 -2.134253 6 6 0 -0.423402 1.015252 1.199222 7 1 0 0.025027 1.343976 2.115384 8 1 0 -1.407285 0.605109 1.276582 9 6 0 -0.047433 -1.475475 -0.005456 10 1 0 -0.969867 -2.027654 -0.011956 11 6 0 0.423402 -1.015252 1.199222 12 1 0 1.407285 -0.605109 1.276582 13 1 0 -0.025027 -1.343976 2.115384 14 6 0 0.449592 -1.003925 -1.208564 15 1 0 0.066140 -1.387033 -2.134253 16 1 0 1.459733 -0.644116 -1.230959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075095 0.000000 3 C 1.384508 2.120084 0.000000 4 H 2.112952 3.050099 1.072544 0.000000 5 H 2.133658 2.447008 1.072710 1.819332 0.000000 6 C 1.372858 2.105495 2.407955 2.667865 3.373116 7 H 2.125030 2.426049 3.374837 3.727241 4.250832 8 H 2.125409 3.055294 2.692987 2.508393 3.747515 9 C 2.952475 3.647856 2.785072 2.826502 3.567363 10 H 3.647856 4.495341 3.300459 2.977296 4.120795 11 C 2.792189 3.320368 3.261384 3.493634 4.137955 12 H 2.796721 2.963630 3.494701 4.008506 4.215851 13 H 3.528812 4.108926 4.091641 4.148361 5.051684 14 C 2.785072 3.300459 2.199999 2.522314 2.615255 15 H 3.567363 4.120795 2.615255 2.696256 2.777218 16 H 2.826502 2.977296 2.522314 3.191054 2.696256 6 7 8 9 10 6 C 0.000000 7 H 1.071681 0.000000 8 H 1.068751 1.816874 0.000000 9 C 2.792189 3.528812 2.796721 0.000000 10 H 3.320368 4.108926 2.963630 1.075095 0.000000 11 C 2.200004 2.562032 2.446011 1.372858 2.105495 12 H 2.446011 2.532421 3.063729 2.125409 3.055294 13 H 2.562032 2.688418 2.532421 2.125030 2.426049 14 C 3.261384 4.091641 3.494701 1.384508 2.120084 15 H 4.137955 5.051684 4.215851 2.133658 2.447008 16 H 3.493634 4.148361 4.008506 2.112952 3.050099 11 12 13 14 15 11 C 0.000000 12 H 1.068751 0.000000 13 H 1.071681 1.816874 0.000000 14 C 2.407955 2.692987 3.374837 0.000000 15 H 3.373116 3.747515 4.250832 1.072710 0.000000 16 H 2.667865 2.508393 3.727241 1.072544 1.819332 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 -0.267126 1.451868 0.002239 2 1 0 -1.261644 1.860182 0.008739 3 6 0 0.294714 1.059784 1.205347 4 1 0 1.347244 0.854776 1.227742 5 1 0 -0.141625 1.381368 2.131036 6 6 0 0.267126 1.067075 -1.202439 7 1 0 -0.225343 1.325186 -2.118600 8 1 0 1.301205 0.808377 -1.279799 9 6 0 0.267126 -1.451868 0.002239 10 1 0 1.261644 -1.860182 0.008739 11 6 0 -0.267126 -1.067075 -1.202439 12 1 0 -1.301205 -0.808377 -1.279799 13 1 0 0.225343 -1.325186 -2.118600 14 6 0 -0.294714 -1.059784 1.205347 15 1 0 0.141625 -1.381368 2.131036 16 1 0 -1.347244 -0.854776 1.227742 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5981049 3.6633409 2.3368437 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 228.1993291039 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= 7.49D-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 method2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000000 0.000000 -0.003817 Ang= -0.44 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) = -231.614076615 A.U. after 12 cycles NFock= 12 Conv=0.88D-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 0.000561190 0.001721425 0.000895146 2 1 0.000798829 -0.000048794 -0.000526575 3 6 0.005081436 -0.014730009 0.001330974 4 1 -0.000269617 -0.000335291 -0.003168835 5 1 -0.000315339 -0.000590642 -0.001293821 6 6 0.004666351 -0.010132061 0.000018700 7 1 -0.001799738 0.002318563 0.001889057 8 1 -0.003710284 0.003212982 0.000855354 9 6 -0.000561190 -0.001721425 0.000895146 10 1 -0.000798829 0.000048794 -0.000526575 11 6 -0.004666351 0.010132061 0.000018700 12 1 0.003710284 -0.003212982 0.000855354 13 1 0.001799738 -0.002318563 0.001889057 14 6 -0.005081436 0.014730009 0.001330974 15 1 0.000315339 0.000590642 -0.001293821 16 1 0.000269617 0.000335291 -0.003168835 ------------------------------------------------------------------- Cartesian Forces: Max 0.014730009 RMS 0.004199951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015778040 RMS 0.002283407 Search for a local minimum. Step number 3 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.34D-02 DEPred=-1.37D-02 R= 9.79D-01 TightC=F SS= 1.41D+00 RLast= 9.41D-01 DXNew= 8.4853D-01 2.8240D+00 Trust test= 9.79D-01 RLast= 9.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00704 0.00966 0.01500 0.01663 0.01830 Eigenvalues --- 0.02164 0.02304 0.03183 0.03889 0.04413 Eigenvalues --- 0.04554 0.05567 0.07146 0.07175 0.07775 Eigenvalues --- 0.08619 0.12444 0.12784 0.13396 0.14291 Eigenvalues --- 0.15069 0.15890 0.16370 0.16632 0.26854 Eigenvalues --- 0.32007 0.35118 0.37193 0.37274 0.38971 Eigenvalues --- 0.39357 0.39810 0.39949 0.40327 0.40409 Eigenvalues --- 0.47759 0.53190 0.65056 0.66615 0.83787 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.86392852D-03 EMin= 7.03890286D-03 Quartic linear search produced a step of 0.11264. Iteration 1 RMS(Cart)= 0.02949157 RMS(Int)= 0.00106604 Iteration 2 RMS(Cart)= 0.00068841 RMS(Int)= 0.00082844 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00082844 Iteration 1 RMS(Cart)= 0.00003227 RMS(Int)= 0.00001798 Iteration 2 RMS(Cart)= 0.00000724 RMS(Int)= 0.00001988 Iteration 3 RMS(Cart)= 0.00000440 RMS(Int)= 0.00002249 Iteration 4 RMS(Cart)= 0.00000266 RMS(Int)= 0.00002443 Iteration 5 RMS(Cart)= 0.00000160 RMS(Int)= 0.00002570 Iteration 6 RMS(Cart)= 0.00000096 RMS(Int)= 0.00002650 ClnCor: largest displacement from symmetrization is 4.54D-10 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03163 0.00066 -0.00012 0.00172 0.00160 2.03323 R2 2.61634 0.00385 0.00239 -0.00290 -0.00053 2.61581 R3 2.59433 0.00236 0.00152 0.00844 0.00999 2.60431 R4 2.02681 0.00043 0.00025 0.00055 0.00080 2.02761 R5 2.02713 0.00079 0.00013 0.00356 0.00369 2.03082 R6 4.15740 -0.01578 0.00000 0.00000 0.00000 4.15740 R7 2.02518 0.00189 0.00002 0.00179 0.00133 2.02651 R8 2.01965 0.00090 0.00035 0.00536 0.00593 2.02557 R9 4.15741 -0.00477 0.00000 0.00000 -0.00002 4.15739 R10 4.62229 0.00000 0.02593 0.08736 0.11323 4.73552 R11 4.78558 0.00107 0.03373 0.15223 0.18639 4.97198 R12 4.62229 0.00000 0.02593 0.08736 0.11323 4.73552 R13 4.78558 0.00107 0.03373 0.15223 0.18639 4.97198 R14 2.03163 0.00066 -0.00012 0.00172 0.00160 2.03323 R15 2.59433 0.00236 0.00152 0.00844 0.00999 2.60431 R16 2.61634 0.00385 0.00239 -0.00290 -0.00053 2.61581 R17 2.01965 0.00090 0.00035 0.00536 0.00593 2.02557 R18 2.02518 0.00189 0.00002 0.00179 0.00133 2.02651 R19 2.02713 0.00079 0.00013 0.00356 0.00369 2.03082 R20 2.02681 0.00043 0.00025 0.00055 0.00080 2.02761 A1 2.06882 -0.00107 0.00016 -0.00650 -0.00682 2.06200 A2 2.06206 -0.00019 -0.00002 0.00018 -0.00033 2.06173 A3 2.12378 0.00119 -0.00291 0.00760 0.00433 2.12811 A4 2.06066 0.00377 -0.00400 0.04228 0.03711 2.09777 A5 2.09430 -0.00012 -0.00202 0.00693 0.00373 2.09803 A6 2.02468 -0.00289 -0.00253 -0.02121 -0.02504 1.99964 A7 2.09881 0.00102 -0.00023 0.00078 -0.00117 2.09765 A8 2.10353 -0.00005 -0.00381 -0.00572 -0.01137 2.09216 A9 1.74913 -0.00158 0.00663 -0.01364 -0.00711 1.74203 A10 1.56394 -0.00094 0.00546 -0.01320 -0.00738 1.55656 A11 2.02755 -0.00140 -0.00128 -0.01636 -0.02075 2.00681 A12 1.69315 0.00067 0.00210 0.02913 0.03148 1.72463 A13 2.01806 0.00224 0.01198 0.03943 0.05131 2.06937 A14 1.38661 -0.00173 -0.01411 -0.04529 -0.05905 1.32757 A15 2.06206 -0.00019 -0.00002 0.00018 -0.00033 2.06173 A16 2.06882 -0.00107 0.00016 -0.00650 -0.00682 2.06200 A17 2.12378 0.00119 -0.00291 0.00760 0.00433 2.12811 A18 1.74913 -0.00158 0.00663 -0.01364 -0.00711 1.74203 A19 1.69315 0.00067 0.00210 0.02913 0.03148 1.72463 A20 1.56394 -0.00094 0.00546 -0.01320 -0.00738 1.55656 A21 2.01806 0.00224 0.01198 0.03943 0.05131 2.06937 A22 2.10353 -0.00005 -0.00381 -0.00572 -0.01137 2.09216 A23 2.09881 0.00102 -0.00023 0.00078 -0.00117 2.09765 A24 2.02755 -0.00140 -0.00128 -0.01636 -0.02075 2.00681 A25 1.38661 -0.00173 -0.01411 -0.04529 -0.05905 1.32757 A26 2.09430 -0.00012 -0.00202 0.00693 0.00373 2.09803 A27 2.06066 0.00377 -0.00400 0.04228 0.03711 2.09777 A28 2.02468 -0.00289 -0.00253 -0.02121 -0.02504 1.99964 D1 -2.91562 -0.00029 0.01035 -0.02459 -0.01443 -2.93005 D2 -0.26577 0.00061 -0.01602 0.03166 0.01593 -0.24984 D3 0.48506 0.00003 0.02852 -0.03028 -0.00205 0.48301 D4 3.13491 0.00093 0.00215 0.02597 0.02831 -3.11996 D5 0.18202 0.00061 0.01310 0.04472 0.05783 0.23985 D6 2.96562 -0.00108 -0.01348 -0.02759 -0.04081 2.92481 D7 -1.64011 0.00049 0.00646 0.01818 0.02486 -1.61525 D8 -1.22543 0.00097 0.00356 0.00919 0.01223 -1.21320 D9 3.06549 0.00017 -0.00499 0.04942 0.04452 3.11001 D10 -0.43410 -0.00152 -0.03158 -0.02288 -0.05411 -0.48821 D11 1.24336 0.00005 -0.01164 0.02289 0.01156 1.25492 D12 1.65804 0.00052 -0.01454 0.01390 -0.00107 1.65696 D13 2.13728 -0.00036 0.01552 0.00593 0.02132 2.15860 D14 -1.34830 -0.00152 -0.00994 -0.06027 -0.06866 -1.41695 D15 0.28895 -0.00074 0.00192 -0.00215 0.00042 0.28937 D16 -0.93969 0.00126 -0.00186 -0.01270 -0.01541 -0.95511 D17 -3.07851 0.00041 -0.00365 -0.01847 -0.02162 -3.10013 D18 -3.07851 0.00041 -0.00365 -0.01847 -0.02162 -3.10013 D19 1.06586 -0.00045 -0.00544 -0.02425 -0.02783 1.03803 D20 -1.64011 0.00049 0.00646 0.01818 0.02486 -1.61525 D21 -1.22543 0.00097 0.00356 0.00919 0.01223 -1.21320 D22 2.96562 -0.00108 -0.01348 -0.02759 -0.04081 2.92481 D23 0.18202 0.00061 0.01310 0.04472 0.05783 0.23985 D24 1.24336 0.00005 -0.01164 0.02289 0.01156 1.25492 D25 1.65804 0.00052 -0.01454 0.01390 -0.00107 1.65696 D26 -0.43410 -0.00152 -0.03158 -0.02288 -0.05411 -0.48821 D27 3.06549 0.00017 -0.00499 0.04942 0.04452 3.11001 D28 -0.26577 0.00061 -0.01602 0.03166 0.01593 -0.24984 D29 -2.91562 -0.00029 0.01035 -0.02459 -0.01443 -2.93005 D30 3.13491 0.00093 0.00215 0.02597 0.02831 -3.11996 D31 0.48506 0.00003 0.02852 -0.03028 -0.00205 0.48301 D32 0.28895 -0.00074 0.00192 -0.00215 0.00042 0.28937 D33 2.13728 -0.00036 0.01552 0.00593 0.02132 2.15860 D34 -1.34830 -0.00152 -0.00994 -0.06027 -0.06866 -1.41695 Item Value Threshold Converged? Maximum Force 0.003770 0.000450 NO RMS Force 0.001260 0.000300 NO Maximum Displacement 0.089414 0.001800 NO RMS Displacement 0.029559 0.001200 NO Predicted change in Energy=-1.183256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041422 1.472957 0.001996 2 1 0 0.970567 2.015483 0.000138 3 6 0 -0.444523 1.006181 -1.207162 4 1 0 -1.449091 0.635988 -1.278275 5 1 0 -0.036877 1.372720 -2.131483 6 6 0 -0.437729 1.009152 1.208055 7 1 0 -0.020879 1.369072 2.128219 8 1 0 -1.443388 0.644973 1.278511 9 6 0 -0.041422 -1.472957 0.001996 10 1 0 -0.970567 -2.015483 0.000138 11 6 0 0.437729 -1.009152 1.208055 12 1 0 1.443388 -0.644973 1.278511 13 1 0 0.020879 -1.369072 2.128219 14 6 0 0.444523 -1.006181 -1.207162 15 1 0 0.036877 -1.372720 -2.131483 16 1 0 1.449091 -0.635988 -1.278275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075941 0.000000 3 C 1.384227 2.116305 0.000000 4 H 2.135706 3.064652 1.072966 0.000000 5 H 2.137268 2.443747 1.074662 1.806955 0.000000 6 C 1.378143 2.110702 2.415228 2.709971 3.383102 7 H 2.129671 2.435065 3.381705 3.765820 4.259734 8 H 2.125961 3.056095 2.703104 2.556808 3.759781 9 C 2.947080 3.632264 2.787594 2.840471 3.556633 10 H 3.632264 4.474002 3.296172 2.982218 4.110415 11 C 2.787921 3.300212 3.266987 3.528231 4.129296 12 H 2.842645 2.989285 3.531160 4.067487 4.229697 13 H 3.549420 4.109240 4.121067 4.217260 5.066145 14 C 2.787594 3.296172 2.200001 2.507499 2.597169 15 H 3.556633 4.110415 2.597169 2.640260 2.746431 16 H 2.840471 2.982218 2.507499 3.165024 2.640260 6 7 8 9 10 6 C 0.000000 7 H 1.072384 0.000000 8 H 1.071887 1.808274 0.000000 9 C 2.787921 3.549420 2.842645 0.000000 10 H 3.300212 4.109240 2.989285 1.075941 0.000000 11 C 2.199995 2.590941 2.505932 1.378143 2.110702 12 H 2.505932 2.631057 3.161873 2.125961 3.056095 13 H 2.590941 2.738463 2.631057 2.129671 2.435065 14 C 3.266987 4.121067 3.531160 1.384227 2.116305 15 H 4.129296 5.066145 4.229697 2.137268 2.443747 16 H 3.528231 4.217260 4.067487 2.135706 3.064652 11 12 13 14 15 11 C 0.000000 12 H 1.071887 0.000000 13 H 1.072384 1.808274 0.000000 14 C 2.415228 2.703104 3.381705 0.000000 15 H 3.383102 3.759781 4.259734 1.074662 0.000000 16 H 2.709971 2.556808 3.765820 1.072966 1.806955 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 1.029538 1.054215 -0.001368 2 1 0 0.773126 2.099155 0.000490 3 6 0 1.032129 0.380408 1.207790 4 1 0 1.464823 -0.598864 1.278903 5 1 0 1.011973 0.928240 2.132112 6 6 0 1.029538 0.387357 -1.207427 7 1 0 0.998226 0.937198 -2.127591 8 1 0 1.467313 -0.588518 -1.277883 9 6 0 -1.029538 -1.054215 -0.001368 10 1 0 -0.773126 -2.099155 0.000490 11 6 0 -1.029538 -0.387357 -1.207427 12 1 0 -1.467313 0.588518 -1.277883 13 1 0 -0.998226 -0.937198 -2.127591 14 6 0 -1.032129 -0.380408 1.207790 15 1 0 -1.011973 -0.928240 2.132112 16 1 0 -1.464823 0.598864 1.278903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5631597 3.6636583 2.3295668 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 227.7439556520 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= 7.75D-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 method2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.888404 0.000000 0.000000 0.459063 Ang= 54.65 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) (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) = -231.615117501 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0021 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 -0.000622928 -0.000089653 -0.003105199 2 1 0.000040784 -0.000103035 -0.000317518 3 6 0.005750258 -0.011340005 0.000074292 4 1 -0.000232478 0.000660235 0.001078683 5 1 0.000372857 0.000369298 0.000563969 6 6 0.003271061 -0.010626770 0.000635144 7 1 0.000465306 0.000823065 0.001101389 8 1 -0.000724279 -0.000127518 -0.000030760 9 6 0.000622928 0.000089653 -0.003105199 10 1 -0.000040784 0.000103035 -0.000317518 11 6 -0.003271061 0.010626770 0.000635144 12 1 0.000724279 0.000127518 -0.000030760 13 1 -0.000465306 -0.000823065 0.001101389 14 6 -0.005750258 0.011340005 0.000074292 15 1 -0.000372857 -0.000369298 0.000563969 16 1 0.000232478 -0.000660235 0.001078683 ------------------------------------------------------------------- Cartesian Forces: Max 0.011340005 RMS 0.003539923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011877273 RMS 0.001677604 Search for a local minimum. Step number 4 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.04D-03 DEPred=-1.18D-03 R= 8.80D-01 TightC=F SS= 1.41D+00 RLast= 3.89D-01 DXNew= 1.4270D+00 1.1681D+00 Trust test= 8.80D-01 RLast= 3.89D-01 DXMaxT set to 1.17D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00714 0.00965 0.01505 0.01662 0.01804 Eigenvalues --- 0.02144 0.02327 0.03188 0.03883 0.04436 Eigenvalues --- 0.04479 0.05833 0.07050 0.07112 0.07663 Eigenvalues --- 0.08540 0.12779 0.13285 0.13338 0.14317 Eigenvalues --- 0.14985 0.15718 0.16467 0.16614 0.26840 Eigenvalues --- 0.31785 0.35022 0.36740 0.37238 0.38917 Eigenvalues --- 0.39357 0.39815 0.39948 0.40327 0.40407 Eigenvalues --- 0.48716 0.53719 0.65052 0.66520 0.83773 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 RFO step: Lambda=-1.41671574D-04 EMin= 7.13760824D-03 Quartic linear search produced a step of -0.01981. Iteration 1 RMS(Cart)= 0.00718940 RMS(Int)= 0.00004064 Iteration 2 RMS(Cart)= 0.00005092 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000984 Iteration 1 RMS(Cart)= 0.00000159 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000168 ClnCor: largest displacement from symmetrization is 2.11D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03323 -0.00002 -0.00003 0.00026 0.00023 2.03346 R2 2.61581 -0.00207 0.00001 -0.00401 -0.00400 2.61181 R3 2.60431 0.00179 -0.00020 0.00439 0.00419 2.60851 R4 2.02761 -0.00008 -0.00002 0.00010 0.00008 2.02769 R5 2.03082 -0.00022 -0.00007 -0.00065 -0.00073 2.03009 R6 4.15740 -0.01188 0.00000 0.00000 0.00000 4.15740 R7 2.02651 0.00186 -0.00003 0.00323 0.00321 2.02972 R8 2.02557 0.00078 -0.00012 0.00232 0.00221 2.02778 R9 4.15739 -0.00533 0.00000 0.00000 0.00000 4.15739 R10 4.73552 -0.00167 -0.00224 0.01622 0.01398 4.74950 R11 4.97198 -0.00065 -0.00369 0.03356 0.02986 5.00184 R12 4.73552 -0.00167 -0.00224 0.01622 0.01398 4.74950 R13 4.97198 -0.00065 -0.00369 0.03356 0.02986 5.00184 R14 2.03323 -0.00002 -0.00003 0.00026 0.00023 2.03346 R15 2.60431 0.00179 -0.00020 0.00439 0.00419 2.60851 R16 2.61581 -0.00207 0.00001 -0.00401 -0.00400 2.61181 R17 2.02557 0.00078 -0.00012 0.00232 0.00221 2.02778 R18 2.02651 0.00186 -0.00003 0.00323 0.00321 2.02972 R19 2.03082 -0.00022 -0.00007 -0.00065 -0.00073 2.03009 R20 2.02761 -0.00008 -0.00002 0.00010 0.00008 2.02769 A1 2.06200 -0.00016 0.00014 -0.00105 -0.00091 2.06108 A2 2.06173 0.00034 0.00001 -0.00088 -0.00088 2.06086 A3 2.12811 -0.00018 -0.00009 0.00143 0.00134 2.12945 A4 2.09777 -0.00133 -0.00074 -0.00826 -0.00902 2.08875 A5 2.09803 -0.00038 -0.00007 -0.00355 -0.00365 2.09437 A6 1.99964 0.00124 0.00050 0.00704 0.00751 2.00714 A7 2.09765 0.00031 0.00002 -0.00254 -0.00250 2.09514 A8 2.09216 -0.00035 0.00023 -0.00111 -0.00087 2.09129 A9 1.74203 -0.00111 0.00014 -0.00407 -0.00393 1.73809 A10 1.55656 -0.00100 0.00015 -0.00568 -0.00553 1.55102 A11 2.00681 -0.00033 0.00041 -0.00124 -0.00083 2.00598 A12 1.72463 0.00044 -0.00062 0.00725 0.00662 1.73125 A13 2.06937 0.00185 -0.00102 0.00758 0.00656 2.07592 A14 1.32757 -0.00133 0.00117 -0.00853 -0.00736 1.32020 A15 2.06173 0.00034 0.00001 -0.00088 -0.00088 2.06086 A16 2.06200 -0.00016 0.00014 -0.00105 -0.00091 2.06108 A17 2.12811 -0.00018 -0.00009 0.00143 0.00134 2.12945 A18 1.74203 -0.00111 0.00014 -0.00407 -0.00393 1.73809 A19 1.72463 0.00044 -0.00062 0.00725 0.00662 1.73125 A20 1.55656 -0.00100 0.00015 -0.00568 -0.00553 1.55102 A21 2.06937 0.00185 -0.00102 0.00758 0.00656 2.07592 A22 2.09216 -0.00035 0.00023 -0.00111 -0.00087 2.09129 A23 2.09765 0.00031 0.00002 -0.00254 -0.00250 2.09514 A24 2.00681 -0.00033 0.00041 -0.00124 -0.00083 2.00598 A25 1.32757 -0.00133 0.00117 -0.00853 -0.00736 1.32020 A26 2.09803 -0.00038 -0.00007 -0.00355 -0.00365 2.09437 A27 2.09777 -0.00133 -0.00074 -0.00826 -0.00902 2.08875 A28 1.99964 0.00124 0.00050 0.00704 0.00751 2.00714 D1 -2.93005 0.00063 0.00029 0.00753 0.00781 -2.92224 D2 -0.24984 -0.00021 -0.00032 -0.00250 -0.00281 -0.25265 D3 0.48301 0.00059 0.00004 0.00983 0.00987 0.49287 D4 -3.11996 -0.00026 -0.00056 -0.00020 -0.00075 -3.12072 D5 0.23985 0.00028 -0.00115 0.01427 0.01311 0.25296 D6 2.92481 -0.00072 0.00081 0.00178 0.00259 2.92740 D7 -1.61525 0.00036 -0.00049 0.00906 0.00857 -1.60668 D8 -1.21320 0.00071 -0.00024 0.00670 0.00646 -1.20674 D9 3.11001 0.00025 -0.00088 0.01194 0.01105 3.12106 D10 -0.48821 -0.00075 0.00107 -0.00054 0.00053 -0.48768 D11 1.25492 0.00033 -0.00023 0.00674 0.00651 1.26143 D12 1.65696 0.00068 0.00002 0.00438 0.00440 1.66136 D13 2.15860 0.00000 -0.00042 -0.00020 -0.00063 2.15797 D14 -1.41695 -0.00078 0.00136 -0.01240 -0.01107 -1.42802 D15 0.28937 0.00021 -0.00001 0.00260 0.00260 0.29197 D16 -0.95511 0.00057 0.00031 -0.00665 -0.00634 -0.96145 D17 -3.10013 0.00043 0.00043 -0.00497 -0.00454 -3.10467 D18 -3.10013 0.00043 0.00043 -0.00497 -0.00454 -3.10467 D19 1.03803 0.00030 0.00055 -0.00329 -0.00274 1.03529 D20 -1.61525 0.00036 -0.00049 0.00906 0.00857 -1.60668 D21 -1.21320 0.00071 -0.00024 0.00670 0.00646 -1.20674 D22 2.92481 -0.00072 0.00081 0.00178 0.00259 2.92740 D23 0.23985 0.00028 -0.00115 0.01427 0.01311 0.25296 D24 1.25492 0.00033 -0.00023 0.00674 0.00651 1.26143 D25 1.65696 0.00068 0.00002 0.00438 0.00440 1.66136 D26 -0.48821 -0.00075 0.00107 -0.00054 0.00053 -0.48768 D27 3.11001 0.00025 -0.00088 0.01194 0.01105 3.12106 D28 -0.24984 -0.00021 -0.00032 -0.00250 -0.00281 -0.25265 D29 -2.93005 0.00063 0.00029 0.00753 0.00781 -2.92224 D30 -3.11996 -0.00026 -0.00056 -0.00020 -0.00075 -3.12072 D31 0.48301 0.00059 0.00004 0.00983 0.00987 0.49287 D32 0.28937 0.00021 -0.00001 0.00260 0.00260 0.29197 D33 2.15860 0.00000 -0.00042 -0.00020 -0.00063 2.15797 D34 -1.41695 -0.00078 0.00136 -0.01240 -0.01107 -1.42802 Item Value Threshold Converged? Maximum Force 0.002084 0.000450 NO RMS Force 0.000608 0.000300 NO Maximum Displacement 0.024058 0.001800 NO RMS Displacement 0.007213 0.001200 NO Predicted change in Energy=-7.131956D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039462 1.470746 0.000713 2 1 0 0.970590 2.010108 0.001683 3 6 0 -0.442741 1.006966 -1.208676 4 1 0 -1.451933 0.648719 -1.276032 5 1 0 -0.029849 1.376729 -2.128930 6 6 0 -0.443731 1.006528 1.207537 7 1 0 -0.032870 1.375195 2.128911 8 1 0 -1.451168 0.643217 1.274794 9 6 0 -0.039462 -1.470746 0.000713 10 1 0 -0.970590 -2.010108 0.001683 11 6 0 0.443731 -1.006528 1.207537 12 1 0 1.451168 -0.643217 1.274794 13 1 0 0.032870 -1.375195 2.128911 14 6 0 0.442741 -1.006966 -1.208676 15 1 0 0.029849 -1.376729 -2.128930 16 1 0 1.451933 -0.648719 -1.276032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076062 0.000000 3 C 1.382112 2.113945 0.000000 4 H 2.128395 3.058521 1.073009 0.000000 5 H 2.132844 2.437532 1.074277 1.811010 0.000000 6 C 1.380362 2.112240 2.416213 2.704184 3.382360 7 H 2.131570 2.436215 3.382761 3.759673 4.257843 8 H 2.128394 3.058449 2.704970 2.550831 3.760787 9 C 2.942550 3.624437 2.786451 2.849084 3.555782 10 H 3.624437 4.464338 3.293377 2.988914 4.110374 11 C 2.785093 3.291163 3.267733 3.535746 4.127494 12 H 2.843419 2.981929 3.532367 4.074777 4.225983 13 H 3.553681 4.106664 4.128000 4.230190 5.070131 14 C 2.786451 3.293377 2.200000 2.517066 2.598502 15 H 3.555782 4.110374 2.598502 2.650577 2.754106 16 H 2.849084 2.988914 2.517066 3.180532 2.650577 6 7 8 9 10 6 C 0.000000 7 H 1.074082 0.000000 8 H 1.073055 1.810214 0.000000 9 C 2.785093 3.553681 2.843419 0.000000 10 H 3.291163 4.106664 2.981929 1.076062 0.000000 11 C 2.199997 2.597823 2.513330 1.380362 2.112240 12 H 2.513330 2.646861 3.174660 2.128394 3.058449 13 H 2.597823 2.751175 2.646861 2.131570 2.436215 14 C 3.267733 4.128000 3.532367 1.382112 2.113945 15 H 4.127494 5.070131 4.225983 2.132844 2.437532 16 H 3.535746 4.230190 4.074777 2.128395 3.058521 11 12 13 14 15 11 C 0.000000 12 H 1.073055 0.000000 13 H 1.074082 1.810214 0.000000 14 C 2.416213 2.704970 3.382761 0.000000 15 H 3.382360 3.760787 4.257843 1.074277 0.000000 16 H 2.704184 2.550831 3.759673 1.073009 1.811010 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 -0.275223 1.445304 -0.000806 2 1 0 -1.280904 1.828076 -0.001776 3 6 0 0.275223 1.065013 1.208583 4 1 0 1.328859 0.873544 1.275939 5 1 0 -0.191708 1.363643 2.128837 6 6 0 0.276271 1.064740 -1.207630 7 1 0 -0.188480 1.362614 -2.129004 8 1 0 1.328988 0.867991 -1.274886 9 6 0 0.275223 -1.445304 -0.000806 10 1 0 1.280904 -1.828076 -0.001776 11 6 0 -0.276271 -1.064740 -1.207630 12 1 0 -1.328988 -0.867991 -1.274886 13 1 0 0.188480 -1.362614 -2.129004 14 6 0 -0.275223 -1.065013 1.208583 15 1 0 0.191708 -1.363643 2.128837 16 1 0 -1.328859 -0.873544 1.275939 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5606306 3.6651649 2.3305979 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 227.7257983157 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= 7.76D-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 method2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.886517 0.000000 0.000000 -0.462696 Ang= -55.12 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) = -231.615180002 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0022 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 0.000174516 0.000260047 -0.000647819 2 1 -0.000029424 -0.000026373 -0.000046065 3 6 0.004857789 -0.010416188 0.000411674 4 1 0.000130378 -0.000275446 -0.000079713 5 1 0.000007418 -0.000051507 0.000002849 6 6 0.004042333 -0.010066237 0.000358969 7 1 0.000170198 -0.000024526 0.000112756 8 1 0.000109610 -0.000063336 -0.000112652 9 6 -0.000174516 -0.000260047 -0.000647819 10 1 0.000029424 0.000026373 -0.000046065 11 6 -0.004042333 0.010066237 0.000358969 12 1 -0.000109610 0.000063336 -0.000112652 13 1 -0.000170198 0.000024526 0.000112756 14 6 -0.004857789 0.010416188 0.000411674 15 1 -0.000007418 0.000051507 0.000002849 16 1 -0.000130378 0.000275446 -0.000079713 ------------------------------------------------------------------- Cartesian Forces: Max 0.010416188 RMS 0.003232371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011688501 RMS 0.001543084 Search for a local minimum. Step number 5 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 DE= -6.25D-05 DEPred=-7.13D-05 R= 8.76D-01 TightC=F SS= 1.41D+00 RLast= 6.79D-02 DXNew= 1.9646D+00 2.0368D-01 Trust test= 8.76D-01 RLast= 6.79D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00722 0.00965 0.01509 0.01662 0.01811 Eigenvalues --- 0.02141 0.02341 0.03186 0.03886 0.04427 Eigenvalues --- 0.04522 0.06549 0.06993 0.07098 0.07649 Eigenvalues --- 0.08529 0.12778 0.13274 0.13650 0.14362 Eigenvalues --- 0.14975 0.15888 0.16610 0.17176 0.26837 Eigenvalues --- 0.31751 0.34580 0.36370 0.37227 0.38910 Eigenvalues --- 0.39357 0.39805 0.39948 0.40327 0.40411 Eigenvalues --- 0.45551 0.52610 0.65052 0.66573 0.83771 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.00170199D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89081 0.10919 Iteration 1 RMS(Cart)= 0.00150074 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000071 ClnCor: largest displacement from symmetrization is 3.07D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 -0.00004 -0.00003 -0.00012 -0.00015 2.03332 R2 2.61181 -0.00038 0.00044 -0.00138 -0.00094 2.61087 R3 2.60851 0.00053 -0.00046 0.00165 0.00119 2.60969 R4 2.02769 -0.00003 -0.00001 -0.00021 -0.00022 2.02747 R5 2.03009 -0.00002 0.00008 -0.00008 0.00000 2.03009 R6 4.15740 -0.01169 0.00000 0.00000 0.00000 4.15740 R7 2.02972 0.00068 -0.00035 0.00094 0.00059 2.03031 R8 2.02778 0.00038 -0.00024 -0.00001 -0.00026 2.02752 R9 4.15739 -0.00517 0.00000 0.00000 0.00000 4.15739 R10 4.74950 -0.00197 -0.00153 0.00022 -0.00130 4.74820 R11 5.00184 -0.00097 -0.00326 0.00154 -0.00172 5.00012 R12 4.74950 -0.00197 -0.00153 0.00022 -0.00130 4.74820 R13 5.00184 -0.00097 -0.00326 0.00154 -0.00172 5.00012 R14 2.03346 -0.00004 -0.00003 -0.00012 -0.00015 2.03332 R15 2.60851 0.00053 -0.00046 0.00165 0.00119 2.60969 R16 2.61181 -0.00038 0.00044 -0.00138 -0.00094 2.61087 R17 2.02778 0.00038 -0.00024 -0.00001 -0.00026 2.02752 R18 2.02972 0.00068 -0.00035 0.00094 0.00059 2.03031 R19 2.03009 -0.00002 0.00008 -0.00008 0.00000 2.03009 R20 2.02769 -0.00003 -0.00001 -0.00021 -0.00022 2.02747 A1 2.06108 -0.00011 0.00010 -0.00019 -0.00009 2.06100 A2 2.06086 0.00007 0.00010 0.00063 0.00073 2.06159 A3 2.12945 0.00001 -0.00015 -0.00058 -0.00073 2.12872 A4 2.08875 0.00023 0.00099 0.00077 0.00176 2.09051 A5 2.09437 -0.00002 0.00040 -0.00021 0.00019 2.09457 A6 2.00714 -0.00008 -0.00082 0.00061 -0.00021 2.00694 A7 2.09514 0.00000 0.00027 -0.00024 0.00003 2.09518 A8 2.09129 -0.00023 0.00010 -0.00110 -0.00100 2.09028 A9 1.73809 -0.00087 0.00043 0.00025 0.00069 1.73878 A10 1.55102 -0.00101 0.00060 -0.00041 0.00019 1.55122 A11 2.00598 -0.00019 0.00009 0.00119 0.00128 2.00726 A12 1.73125 0.00043 -0.00072 -0.00002 -0.00075 1.73050 A13 2.07592 0.00168 -0.00072 0.00027 -0.00045 2.07548 A14 1.32020 -0.00140 0.00080 -0.00047 0.00034 1.32054 A15 2.06086 0.00007 0.00010 0.00063 0.00073 2.06159 A16 2.06108 -0.00011 0.00010 -0.00019 -0.00009 2.06100 A17 2.12945 0.00001 -0.00015 -0.00058 -0.00073 2.12872 A18 1.73809 -0.00087 0.00043 0.00025 0.00069 1.73878 A19 1.73125 0.00043 -0.00072 -0.00002 -0.00075 1.73050 A20 1.55102 -0.00101 0.00060 -0.00041 0.00019 1.55122 A21 2.07592 0.00168 -0.00072 0.00027 -0.00045 2.07548 A22 2.09129 -0.00023 0.00010 -0.00110 -0.00100 2.09028 A23 2.09514 0.00000 0.00027 -0.00024 0.00003 2.09518 A24 2.00598 -0.00019 0.00009 0.00119 0.00128 2.00726 A25 1.32020 -0.00140 0.00080 -0.00047 0.00034 1.32054 A26 2.09437 -0.00002 0.00040 -0.00021 0.00019 2.09457 A27 2.08875 0.00023 0.00099 0.00077 0.00176 2.09051 A28 2.00714 -0.00008 -0.00082 0.00061 -0.00021 2.00694 D1 -2.92224 -0.00031 -0.00085 -0.00217 -0.00302 -2.92527 D2 -0.25265 0.00000 0.00031 0.00080 0.00111 -0.25154 D3 0.49287 -0.00021 -0.00108 -0.00170 -0.00278 0.49010 D4 -3.12072 0.00010 0.00008 0.00127 0.00136 -3.11936 D5 0.25296 0.00012 -0.00143 0.00013 -0.00131 0.25166 D6 2.92740 -0.00093 -0.00028 0.00006 -0.00022 2.92718 D7 -1.60668 0.00017 -0.00094 0.00007 -0.00086 -1.60754 D8 -1.20674 0.00034 -0.00071 -0.00027 -0.00098 -1.20772 D9 3.12106 0.00000 -0.00121 -0.00047 -0.00167 3.11939 D10 -0.48768 -0.00105 -0.00006 -0.00053 -0.00059 -0.48827 D11 1.26143 0.00005 -0.00071 -0.00052 -0.00123 1.26019 D12 1.66136 0.00022 -0.00048 -0.00087 -0.00135 1.66002 D13 2.15797 0.00014 0.00007 0.00062 0.00069 2.15866 D14 -1.42802 -0.00081 0.00121 0.00024 0.00145 -1.42657 D15 0.29197 0.00041 -0.00028 0.00181 0.00152 0.29350 D16 -0.96145 -0.00022 0.00069 -0.00066 0.00003 -0.96142 D17 -3.10467 -0.00009 0.00050 -0.00048 0.00002 -3.10466 D18 -3.10467 -0.00009 0.00050 -0.00048 0.00002 -3.10466 D19 1.03529 0.00004 0.00030 -0.00030 0.00000 1.03529 D20 -1.60668 0.00017 -0.00094 0.00007 -0.00086 -1.60754 D21 -1.20674 0.00034 -0.00071 -0.00027 -0.00098 -1.20772 D22 2.92740 -0.00093 -0.00028 0.00006 -0.00022 2.92718 D23 0.25296 0.00012 -0.00143 0.00013 -0.00131 0.25166 D24 1.26143 0.00005 -0.00071 -0.00052 -0.00123 1.26019 D25 1.66136 0.00022 -0.00048 -0.00087 -0.00135 1.66002 D26 -0.48768 -0.00105 -0.00006 -0.00053 -0.00059 -0.48827 D27 3.12106 0.00000 -0.00121 -0.00047 -0.00167 3.11939 D28 -0.25265 0.00000 0.00031 0.00080 0.00111 -0.25154 D29 -2.92224 -0.00031 -0.00085 -0.00217 -0.00302 -2.92527 D30 -3.12072 0.00010 0.00008 0.00127 0.00136 -3.11936 D31 0.49287 -0.00021 -0.00108 -0.00170 -0.00278 0.49010 D32 0.29197 0.00041 -0.00028 0.00181 0.00152 0.29350 D33 2.15797 0.00014 0.00007 0.00062 0.00069 2.15866 D34 -1.42802 -0.00081 0.00121 0.00024 0.00145 -1.42657 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.006384 0.001800 NO RMS Displacement 0.001501 0.001200 NO Predicted change in Energy=-4.668937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039942 1.471755 0.000568 2 1 0 0.970636 2.011710 0.000923 3 6 0 -0.442114 1.007242 -1.208028 4 1 0 -1.449830 0.645341 -1.276107 5 1 0 -0.029167 1.375978 -2.128671 6 6 0 -0.443239 1.006746 1.207812 7 1 0 -0.031699 1.374619 2.129566 8 1 0 -1.450547 0.643274 1.273937 9 6 0 -0.039942 -1.471755 0.000568 10 1 0 -0.970636 -2.011710 0.000923 11 6 0 0.443239 -1.006746 1.207812 12 1 0 1.450547 -0.643274 1.273937 13 1 0 0.031699 -1.374619 2.129566 14 6 0 0.442114 -1.007242 -1.208028 15 1 0 0.029167 -1.375978 -2.128671 16 1 0 1.449830 -0.645341 -1.276107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381613 2.113381 0.000000 4 H 2.128915 3.058827 1.072893 0.000000 5 H 2.132512 2.436992 1.074279 1.810795 0.000000 6 C 1.380990 2.113191 2.415840 2.704383 3.382293 7 H 2.132417 2.437557 3.382741 3.760525 4.258238 8 H 2.128241 3.058645 2.703620 2.550045 3.759644 9 C 2.944594 3.627092 2.787090 2.846011 3.555750 10 H 3.627092 4.467264 3.294688 2.986695 4.110713 11 C 2.786225 3.293297 3.267457 3.533121 4.127064 12 H 2.843347 2.983257 3.530796 4.071294 4.224296 13 H 3.554511 4.108522 4.127625 4.227738 5.069721 14 C 2.787090 3.294688 2.200000 2.512989 2.597966 15 H 3.555750 4.110713 2.597966 2.645756 2.752574 16 H 2.846011 2.986695 2.512989 3.173938 2.645756 6 7 8 9 10 6 C 0.000000 7 H 1.074396 0.000000 8 H 1.072919 1.811104 0.000000 9 C 2.786225 3.554511 2.843347 0.000000 10 H 3.293297 4.108522 2.983257 1.075984 0.000000 11 C 2.199997 2.597324 2.512641 1.380990 2.113191 12 H 2.512641 2.645949 3.173572 2.128241 3.058645 13 H 2.597324 2.749969 2.645949 2.132417 2.437557 14 C 3.267457 4.127625 3.530796 1.381613 2.113381 15 H 4.127064 5.069721 4.224296 2.132512 2.436992 16 H 3.533121 4.227738 4.071294 2.128915 3.058827 11 12 13 14 15 11 C 0.000000 12 H 1.072919 0.000000 13 H 1.074396 1.811104 0.000000 14 C 2.415840 2.703620 3.382741 0.000000 15 H 3.382293 3.759644 4.258238 1.074279 0.000000 16 H 2.704383 2.550045 3.760525 1.072893 1.810795 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 -0.275111 1.446365 -0.000492 2 1 0 -1.280260 1.830313 -0.000846 3 6 0 0.275111 1.065042 1.208104 4 1 0 1.327776 0.869185 1.276183 5 1 0 -0.191556 1.362891 2.128748 6 6 0 0.276300 1.064732 -1.207735 7 1 0 -0.188839 1.361955 -2.129490 8 1 0 1.328815 0.867260 -1.273861 9 6 0 0.275111 -1.446365 -0.000492 10 1 0 1.280260 -1.830313 -0.000846 11 6 0 -0.276300 -1.064732 -1.207735 12 1 0 -1.328815 -0.867260 -1.273861 13 1 0 0.188839 -1.361955 -2.129490 14 6 0 -0.275111 -1.065042 1.208104 15 1 0 0.191556 -1.362891 2.128748 16 1 0 -1.327776 -0.869185 1.276183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619938 3.6637512 2.3301497 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 227.7212548627 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= 7.76D-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 method2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000137 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (B) (B) (A) (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) 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) = -231.615184993 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0022 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 -0.000011319 -0.000043432 -0.000285988 2 1 -0.000001396 0.000004004 0.000024303 3 6 0.004670691 -0.010360294 0.000071863 4 1 -0.000007099 -0.000028777 0.000032647 5 1 -0.000004805 -0.000025106 -0.000002405 6 6 0.004504175 -0.010203033 0.000223540 7 1 -0.000045887 -0.000040512 -0.000088126 8 1 0.000017673 -0.000005520 0.000024167 9 6 0.000011319 0.000043432 -0.000285988 10 1 0.000001396 -0.000004004 0.000024303 11 6 -0.004504175 0.010203033 0.000223540 12 1 -0.000017673 0.000005520 0.000024167 13 1 0.000045887 0.000040512 -0.000088126 14 6 -0.004670691 0.010360294 0.000071863 15 1 0.000004805 0.000025106 -0.000002405 16 1 0.000007099 0.000028777 0.000032647 ------------------------------------------------------------------- Cartesian Forces: Max 0.010360294 RMS 0.003251250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011398461 RMS 0.001521808 Search for a local minimum. Step number 6 out of a maximum of 92 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -4.99D-06 DEPred=-4.67D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.00D-02 DXNew= 1.9646D+00 3.0149D-02 Trust test= 1.07D+00 RLast= 1.00D-02 DXMaxT set to 1.17D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00731 0.00965 0.01511 0.01662 0.01812 Eigenvalues --- 0.02141 0.02355 0.03186 0.03861 0.04430 Eigenvalues --- 0.04542 0.05977 0.07100 0.07160 0.07649 Eigenvalues --- 0.08530 0.12778 0.13276 0.13527 0.14439 Eigenvalues --- 0.14975 0.16054 0.16609 0.18204 0.26838 Eigenvalues --- 0.31753 0.35306 0.36844 0.37227 0.38948 Eigenvalues --- 0.39357 0.39674 0.39948 0.40255 0.40327 Eigenvalues --- 0.40457 0.52568 0.65052 0.66496 0.83771 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.24941441D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08692 -0.07988 -0.00705 Iteration 1 RMS(Cart)= 0.00058351 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000052 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000064 ClnCor: largest displacement from symmetrization is 1.61D-11 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 -0.00001 0.00001 0.00000 2.03332 R2 2.61087 -0.00012 -0.00011 -0.00036 -0.00047 2.61040 R3 2.60969 0.00016 0.00013 0.00035 0.00048 2.61017 R4 2.02747 0.00001 -0.00002 0.00004 0.00002 2.02750 R5 2.03009 -0.00001 0.00000 -0.00003 -0.00004 2.03006 R6 4.15740 -0.01140 0.00000 0.00000 0.00000 4.15740 R7 2.03031 0.00048 0.00007 -0.00032 -0.00024 2.03007 R8 2.02752 0.00034 -0.00001 -0.00003 -0.00004 2.02749 R9 4.15739 -0.00532 0.00000 0.00000 0.00000 4.15739 R10 4.74820 -0.00189 -0.00001 -0.00031 -0.00032 4.74788 R11 5.00012 -0.00104 0.00006 -0.00073 -0.00067 4.99945 R12 4.74820 -0.00189 -0.00001 -0.00031 -0.00032 4.74788 R13 5.00012 -0.00104 0.00006 -0.00073 -0.00067 4.99945 R14 2.03332 0.00000 -0.00001 0.00001 0.00000 2.03332 R15 2.60969 0.00016 0.00013 0.00035 0.00048 2.61017 R16 2.61087 -0.00012 -0.00011 -0.00036 -0.00047 2.61040 R17 2.02752 0.00034 -0.00001 -0.00003 -0.00004 2.02749 R18 2.03031 0.00048 0.00007 -0.00032 -0.00024 2.03007 R19 2.03009 -0.00001 0.00000 -0.00003 -0.00004 2.03006 R20 2.02747 0.00001 -0.00002 0.00004 0.00002 2.02750 A1 2.06100 0.00003 -0.00001 0.00022 0.00021 2.06120 A2 2.06159 -0.00001 0.00006 -0.00032 -0.00026 2.06132 A3 2.12872 -0.00003 -0.00005 0.00015 0.00009 2.12881 A4 2.09051 -0.00005 0.00009 -0.00015 -0.00006 2.09044 A5 2.09457 0.00005 -0.00001 0.00043 0.00042 2.09498 A6 2.00694 0.00001 0.00004 0.00007 0.00011 2.00704 A7 2.09518 0.00017 -0.00001 -0.00008 -0.00010 2.09508 A8 2.09028 -0.00033 -0.00009 0.00026 0.00017 2.09045 A9 1.73878 -0.00088 0.00003 0.00005 0.00008 1.73886 A10 1.55122 -0.00091 -0.00002 0.00047 0.00045 1.55166 A11 2.00726 -0.00030 0.00011 -0.00024 -0.00014 2.00712 A12 1.73050 0.00040 -0.00002 0.00026 0.00024 1.73074 A13 2.07548 0.00178 0.00001 -0.00022 -0.00021 2.07526 A14 1.32054 -0.00150 -0.00002 0.00047 0.00044 1.32099 A15 2.06159 -0.00001 0.00006 -0.00032 -0.00026 2.06132 A16 2.06100 0.00003 -0.00001 0.00022 0.00021 2.06120 A17 2.12872 -0.00003 -0.00005 0.00015 0.00009 2.12881 A18 1.73878 -0.00088 0.00003 0.00005 0.00008 1.73886 A19 1.73050 0.00040 -0.00002 0.00026 0.00024 1.73074 A20 1.55122 -0.00091 -0.00002 0.00047 0.00045 1.55166 A21 2.07548 0.00178 0.00001 -0.00022 -0.00021 2.07526 A22 2.09028 -0.00033 -0.00009 0.00026 0.00017 2.09045 A23 2.09518 0.00017 -0.00001 -0.00008 -0.00010 2.09508 A24 2.00726 -0.00030 0.00011 -0.00024 -0.00014 2.00712 A25 1.32054 -0.00150 -0.00002 0.00047 0.00044 1.32099 A26 2.09457 0.00005 -0.00001 0.00043 0.00042 2.09498 A27 2.09051 -0.00005 0.00009 -0.00015 -0.00006 2.09044 A28 2.00694 0.00001 0.00004 0.00007 0.00011 2.00704 D1 -2.92527 -0.00004 -0.00021 -0.00060 -0.00080 -2.92607 D2 -0.25154 0.00000 0.00008 0.00027 0.00035 -0.25119 D3 0.49010 -0.00002 -0.00017 -0.00073 -0.00091 0.48919 D4 -3.11936 0.00002 0.00011 0.00013 0.00024 -3.11912 D5 0.25166 0.00022 -0.00002 -0.00011 -0.00013 0.25152 D6 2.92718 -0.00097 0.00000 -0.00033 -0.00033 2.92686 D7 -1.60754 0.00025 -0.00001 -0.00042 -0.00044 -1.60798 D8 -1.20772 0.00045 -0.00004 -0.00019 -0.00023 -1.20795 D9 3.11939 0.00021 -0.00007 0.00011 0.00004 3.11943 D10 -0.48827 -0.00098 -0.00005 -0.00011 -0.00016 -0.48842 D11 1.26019 0.00024 -0.00006 -0.00020 -0.00027 1.25993 D12 1.66002 0.00044 -0.00009 0.00003 -0.00005 1.65996 D13 2.15866 0.00014 0.00006 -0.00033 -0.00027 2.15839 D14 -1.42657 -0.00087 0.00005 -0.00050 -0.00045 -1.42703 D15 0.29350 0.00028 0.00015 -0.00100 -0.00085 0.29264 D16 -0.96142 0.00010 -0.00004 0.00091 0.00087 -0.96055 D17 -3.10466 0.00007 -0.00003 0.00090 0.00087 -3.10379 D18 -3.10466 0.00007 -0.00003 0.00090 0.00087 -3.10379 D19 1.03529 0.00003 -0.00002 0.00089 0.00087 1.03617 D20 -1.60754 0.00025 -0.00001 -0.00042 -0.00044 -1.60798 D21 -1.20772 0.00045 -0.00004 -0.00019 -0.00023 -1.20795 D22 2.92718 -0.00097 0.00000 -0.00033 -0.00033 2.92686 D23 0.25166 0.00022 -0.00002 -0.00011 -0.00013 0.25152 D24 1.26019 0.00024 -0.00006 -0.00020 -0.00027 1.25993 D25 1.66002 0.00044 -0.00009 0.00003 -0.00005 1.65996 D26 -0.48827 -0.00098 -0.00005 -0.00011 -0.00016 -0.48842 D27 3.11939 0.00021 -0.00007 0.00011 0.00004 3.11943 D28 -0.25154 0.00000 0.00008 0.00027 0.00035 -0.25119 D29 -2.92527 -0.00004 -0.00021 -0.00060 -0.00080 -2.92607 D30 -3.11936 0.00002 0.00011 0.00013 0.00024 -3.11912 D31 0.49010 -0.00002 -0.00017 -0.00073 -0.00091 0.48919 D32 0.29350 0.00028 0.00015 -0.00100 -0.00085 0.29264 D33 2.15866 0.00014 0.00006 -0.00033 -0.00027 2.15839 D34 -1.42657 -0.00087 0.00005 -0.00050 -0.00045 -1.42703 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001509 0.001800 YES RMS Displacement 0.000584 0.001200 YES Predicted change in Energy=-3.033166D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3816 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.381 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0729 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,14) 2.2 -DE/DX = -0.0114 ! ! R7 R(6,7) 1.0744 -DE/DX = 0.0005 ! ! R8 R(6,8) 1.0729 -DE/DX = 0.0003 ! ! R9 R(6,11) 2.2 -DE/DX = -0.0053 ! ! R10 R(6,12) 2.5126 -DE/DX = -0.0019 ! ! R11 R(7,12) 2.6459 -DE/DX = -0.001 ! ! R12 R(8,11) 2.5126 -DE/DX = -0.0019 ! ! R13 R(8,13) 2.6459 -DE/DX = -0.001 ! ! R14 R(9,10) 1.076 -DE/DX = 0.0 ! ! R15 R(9,11) 1.381 -DE/DX = 0.0002 ! ! R16 R(9,14) 1.3816 -DE/DX = -0.0001 ! ! R17 R(11,12) 1.0729 -DE/DX = 0.0003 ! ! R18 R(11,13) 1.0744 -DE/DX = 0.0005 ! ! R19 R(14,15) 1.0743 -DE/DX = 0.0 ! ! R20 R(14,16) 1.0729 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.0864 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1202 -DE/DX = 0.0 ! ! A3 A(3,1,6) 121.9668 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.7772 -DE/DX = 0.0 ! ! A5 A(1,3,5) 120.0098 -DE/DX = 0.0 ! ! A6 A(4,3,5) 114.989 -DE/DX = 0.0 ! ! A7 A(1,6,7) 120.0448 -DE/DX = 0.0002 ! ! A8 A(1,6,8) 119.7643 -DE/DX = -0.0003 ! ! A9 A(1,6,11) 99.6247 -DE/DX = -0.0009 ! ! A10 A(1,6,12) 88.8782 -DE/DX = -0.0009 ! ! A11 A(7,6,8) 115.0076 -DE/DX = -0.0003 ! ! A12 A(7,6,11) 99.1505 -DE/DX = 0.0004 ! ! A13 A(8,6,12) 118.916 -DE/DX = 0.0018 ! ! A14 A(6,8,13) 75.6614 -DE/DX = -0.0015 ! ! A15 A(10,9,11) 118.1202 -DE/DX = 0.0 ! ! A16 A(10,9,14) 118.0864 -DE/DX = 0.0 ! ! A17 A(11,9,14) 121.9668 -DE/DX = 0.0 ! ! A18 A(6,11,9) 99.6247 -DE/DX = -0.0009 ! ! A19 A(6,11,13) 99.1505 -DE/DX = 0.0004 ! ! A20 A(8,11,9) 88.8782 -DE/DX = -0.0009 ! ! A21 A(8,11,12) 118.916 -DE/DX = 0.0018 ! ! A22 A(9,11,12) 119.7643 -DE/DX = -0.0003 ! ! A23 A(9,11,13) 120.0448 -DE/DX = 0.0002 ! ! A24 A(12,11,13) 115.0076 -DE/DX = -0.0003 ! ! A25 A(7,12,11) 75.6614 -DE/DX = -0.0015 ! ! A26 A(9,14,15) 120.0098 -DE/DX = 0.0 ! ! A27 A(9,14,16) 119.7772 -DE/DX = 0.0 ! ! A28 A(15,14,16) 114.989 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -167.6054 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -14.4121 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 28.0804 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -178.7263 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 14.4188 -DE/DX = 0.0002 ! ! D6 D(2,1,6,8) 167.7153 -DE/DX = -0.001 ! ! D7 D(2,1,6,11) -92.1054 -DE/DX = 0.0003 ! ! D8 D(2,1,6,12) -69.1973 -DE/DX = 0.0005 ! ! D9 D(3,1,6,7) 178.7279 -DE/DX = 0.0002 ! ! D10 D(3,1,6,8) -27.9755 -DE/DX = -0.001 ! ! D11 D(3,1,6,11) 72.2038 -DE/DX = 0.0002 ! ! D12 D(3,1,6,12) 95.1119 -DE/DX = 0.0004 ! ! D13 D(1,6,8,13) 123.6822 -DE/DX = 0.0001 ! ! D14 D(7,6,8,13) -81.7367 -DE/DX = -0.0009 ! ! D15 D(12,6,8,13) 16.8162 -DE/DX = 0.0003 ! ! D16 D(1,6,11,9) -55.0852 -DE/DX = 0.0001 ! ! D17 D(1,6,11,13) -177.8837 -DE/DX = 0.0001 ! ! D18 D(7,6,11,9) -177.8837 -DE/DX = 0.0001 ! ! D19 D(7,6,11,13) 59.3178 -DE/DX = 0.0 ! ! D20 D(10,9,11,6) -92.1054 -DE/DX = 0.0003 ! ! D21 D(10,9,11,8) -69.1973 -DE/DX = 0.0005 ! ! D22 D(10,9,11,12) 167.7153 -DE/DX = -0.001 ! ! D23 D(10,9,11,13) 14.4188 -DE/DX = 0.0002 ! ! D24 D(14,9,11,6) 72.2038 -DE/DX = 0.0002 ! ! D25 D(14,9,11,8) 95.1119 -DE/DX = 0.0004 ! ! D26 D(14,9,11,12) -27.9755 -DE/DX = -0.001 ! ! D27 D(14,9,11,13) 178.7279 -DE/DX = 0.0002 ! ! D28 D(10,9,14,15) -14.4121 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) -167.6054 -DE/DX = 0.0 ! ! D30 D(11,9,14,15) -178.7263 -DE/DX = 0.0 ! ! D31 D(11,9,14,16) 28.0804 -DE/DX = 0.0 ! ! D32 D(8,11,12,7) 16.8162 -DE/DX = 0.0003 ! ! D33 D(9,11,12,7) 123.6822 -DE/DX = 0.0001 ! ! D34 D(13,11,12,7) -81.7367 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039942 1.471755 0.000568 2 1 0 0.970636 2.011710 0.000923 3 6 0 -0.442114 1.007242 -1.208028 4 1 0 -1.449830 0.645341 -1.276107 5 1 0 -0.029167 1.375978 -2.128671 6 6 0 -0.443239 1.006746 1.207812 7 1 0 -0.031699 1.374619 2.129566 8 1 0 -1.450547 0.643274 1.273937 9 6 0 -0.039942 -1.471755 0.000568 10 1 0 -0.970636 -2.011710 0.000923 11 6 0 0.443239 -1.006746 1.207812 12 1 0 1.450547 -0.643274 1.273937 13 1 0 0.031699 -1.374619 2.129566 14 6 0 0.442114 -1.007242 -1.208028 15 1 0 0.029167 -1.375978 -2.128671 16 1 0 1.449830 -0.645341 -1.276107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075984 0.000000 3 C 1.381613 2.113381 0.000000 4 H 2.128915 3.058827 1.072893 0.000000 5 H 2.132512 2.436992 1.074279 1.810795 0.000000 6 C 1.380990 2.113191 2.415840 2.704383 3.382293 7 H 2.132417 2.437557 3.382741 3.760525 4.258238 8 H 2.128241 3.058645 2.703620 2.550045 3.759644 9 C 2.944594 3.627092 2.787090 2.846011 3.555750 10 H 3.627092 4.467264 3.294688 2.986695 4.110713 11 C 2.786225 3.293297 3.267457 3.533121 4.127064 12 H 2.843347 2.983257 3.530796 4.071294 4.224296 13 H 3.554511 4.108522 4.127625 4.227738 5.069721 14 C 2.787090 3.294688 2.200000 2.512989 2.597966 15 H 3.555750 4.110713 2.597966 2.645756 2.752574 16 H 2.846011 2.986695 2.512989 3.173938 2.645756 6 7 8 9 10 6 C 0.000000 7 H 1.074396 0.000000 8 H 1.072919 1.811104 0.000000 9 C 2.786225 3.554511 2.843347 0.000000 10 H 3.293297 4.108522 2.983257 1.075984 0.000000 11 C 2.199997 2.597324 2.512641 1.380990 2.113191 12 H 2.512641 2.645949 3.173572 2.128241 3.058645 13 H 2.597324 2.749969 2.645949 2.132417 2.437557 14 C 3.267457 4.127625 3.530796 1.381613 2.113381 15 H 4.127064 5.069721 4.224296 2.132512 2.436992 16 H 3.533121 4.227738 4.071294 2.128915 3.058827 11 12 13 14 15 11 C 0.000000 12 H 1.072919 0.000000 13 H 1.074396 1.811104 0.000000 14 C 2.415840 2.703620 3.382741 0.000000 15 H 3.382293 3.759644 4.258238 1.074279 0.000000 16 H 2.704383 2.550045 3.760525 1.072893 1.810795 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 -0.275111 1.446365 -0.000492 2 1 0 -1.280260 1.830313 -0.000846 3 6 0 0.275111 1.065042 1.208104 4 1 0 1.327776 0.869185 1.276183 5 1 0 -0.191556 1.362891 2.128748 6 6 0 0.276300 1.064732 -1.207735 7 1 0 -0.188839 1.361955 -2.129490 8 1 0 1.328815 0.867260 -1.273861 9 6 0 0.275111 -1.446365 -0.000492 10 1 0 1.280260 -1.830313 -0.000846 11 6 0 -0.276300 -1.064732 -1.207735 12 1 0 -1.328815 -0.867260 -1.273861 13 1 0 0.188839 -1.361955 -2.129490 14 6 0 -0.275111 -1.065042 1.208104 15 1 0 0.191556 -1.362891 2.128748 16 1 0 -1.327776 -0.869185 1.276183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5619938 3.6637512 2.3301497 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) Virtual (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17053 -11.16987 -11.16963 -11.16938 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08958 -1.03947 -0.94004 -0.87943 Alpha occ. eigenvalues -- -0.75810 -0.74720 -0.65311 -0.63689 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52957 -0.51240 -0.50423 -0.49624 Alpha occ. eigenvalues -- -0.47971 -0.30272 -0.30059 Alpha virt. eigenvalues -- 0.15808 0.16893 0.28178 0.28801 0.31316 Alpha virt. eigenvalues -- 0.31969 0.32720 0.32984 0.37697 0.38177 Alpha virt. eigenvalues -- 0.38744 0.38747 0.41749 0.53949 0.53997 Alpha virt. eigenvalues -- 0.58236 0.58629 0.87538 0.88084 0.88576 Alpha virt. eigenvalues -- 0.93206 0.98205 0.99650 1.06222 1.07159 Alpha virt. eigenvalues -- 1.07224 1.08355 1.11644 1.13237 1.18320 Alpha virt. eigenvalues -- 1.24303 1.30016 1.30326 1.31630 1.33874 Alpha virt. eigenvalues -- 1.34736 1.38112 1.40394 1.41085 1.43294 Alpha virt. eigenvalues -- 1.46193 1.51043 1.60776 1.64807 1.65620 Alpha virt. eigenvalues -- 1.75796 1.86360 1.97262 2.23372 2.26199 Alpha virt. eigenvalues -- 2.66234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272808 0.405898 0.441117 -0.051621 -0.046126 0.441440 2 H 0.405898 0.464197 -0.040893 0.002193 -0.002142 -0.040901 3 C 0.441117 -0.040893 5.303895 0.397067 0.389688 -0.106055 4 H -0.051621 0.002193 0.397067 0.469741 -0.023641 0.000589 5 H -0.046126 -0.002142 0.389688 -0.023641 0.471074 0.003069 6 C 0.441440 -0.040901 -0.106055 0.000589 0.003069 5.304377 7 H -0.046110 -0.002139 0.003065 -0.000016 -0.000058 0.389714 8 H -0.051699 0.002196 0.000582 0.001812 -0.000016 0.397144 9 C -0.038464 0.000026 -0.036253 -0.003729 0.000512 -0.036333 10 H 0.000026 0.000003 0.000137 0.000264 -0.000007 0.000127 11 C -0.036333 0.000127 -0.016857 0.000321 0.000124 0.096047 12 H -0.003755 0.000267 0.000324 0.000002 -0.000005 -0.011856 13 H 0.000512 -0.000007 0.000123 -0.000005 0.000000 -0.006577 14 C -0.036253 0.000137 0.096794 -0.011845 -0.006578 -0.016857 15 H 0.000512 -0.000007 -0.006578 -0.000245 -0.000046 0.000124 16 H -0.003729 0.000264 -0.011845 0.000522 -0.000245 0.000321 7 8 9 10 11 12 1 C -0.046110 -0.051699 -0.038464 0.000026 -0.036333 -0.003755 2 H -0.002139 0.002196 0.000026 0.000003 0.000127 0.000267 3 C 0.003065 0.000582 -0.036253 0.000137 -0.016857 0.000324 4 H -0.000016 0.001812 -0.003729 0.000264 0.000321 0.000002 5 H -0.000058 -0.000016 0.000512 -0.000007 0.000124 -0.000005 6 C 0.389714 0.397144 -0.036333 0.000127 0.096047 -0.011856 7 H 0.470918 -0.023601 0.000512 -0.000007 -0.006577 -0.000245 8 H -0.023601 0.469672 -0.003755 0.000267 -0.011856 0.000524 9 C 0.000512 -0.003755 5.272808 0.405898 0.441440 -0.051699 10 H -0.000007 0.000267 0.405898 0.464197 -0.040901 0.002196 11 C -0.006577 -0.011856 0.441440 -0.040901 5.304377 0.397144 12 H -0.000245 0.000524 -0.051699 0.002196 0.397144 0.469672 13 H -0.000048 -0.000245 -0.046110 -0.002139 0.389714 -0.023601 14 C 0.000123 0.000324 0.441117 -0.040893 -0.106055 0.000582 15 H 0.000000 -0.000005 -0.046126 -0.002142 0.003069 -0.000016 16 H -0.000005 0.000002 -0.051621 0.002193 0.000589 0.001812 13 14 15 16 1 C 0.000512 -0.036253 0.000512 -0.003729 2 H -0.000007 0.000137 -0.000007 0.000264 3 C 0.000123 0.096794 -0.006578 -0.011845 4 H -0.000005 -0.011845 -0.000245 0.000522 5 H 0.000000 -0.006578 -0.000046 -0.000245 6 C -0.006577 -0.016857 0.000124 0.000321 7 H -0.000048 0.000123 0.000000 -0.000005 8 H -0.000245 0.000324 -0.000005 0.000002 9 C -0.046110 0.441117 -0.046126 -0.051621 10 H -0.002139 -0.040893 -0.002142 0.002193 11 C 0.389714 -0.106055 0.003069 0.000589 12 H -0.023601 0.000582 -0.000016 0.001812 13 H 0.470918 0.003065 -0.000058 -0.000016 14 C 0.003065 5.303895 0.389688 0.397067 15 H -0.000058 0.389688 0.471074 -0.023641 16 H -0.000016 0.397067 -0.023641 0.469741 Mulliken charges: 1 1 C -0.248221 2 H 0.210781 3 C -0.414311 4 H 0.218592 5 H 0.214400 6 C -0.414371 7 H 0.214476 8 H 0.218654 9 C -0.248221 10 H 0.210781 11 C -0.414371 12 H 0.218654 13 H 0.214476 14 C -0.414311 15 H 0.214400 16 H 0.218592 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037440 3 C 0.018681 6 C 0.018758 9 C -0.037440 11 C 0.018758 14 C 0.018681 Electronic spatial extent (au): = 594.6496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0014 Tot= 0.0014 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6894 YY= -43.8933 ZZ= -35.6238 XY= -2.0550 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0461 YY= -5.1578 ZZ= 3.1117 XY= -2.0550 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0182 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0060 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0083 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -87.4322 YYYY= -440.6222 ZZZZ= -307.7612 XXXY= -5.6820 XXXZ= 0.0000 YYYX= -17.7820 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -79.2251 XXZZ= -68.9480 YYZZ= -116.2182 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -5.1076 N-N= 2.277212548627D+02 E-N=-9.937151853035D+02 KE= 2.311156114895D+02 Symmetry A KE= 1.159599503459D+02 Symmetry B KE= 1.151556611436D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RHF|3-21G|C6H10|XZ7013|07-Dec-2015 |0||# opt=(calcfc,modredundant) hf/3-21g geom=connectivity||chairTS 32 1G method2||0,1|C,0.0399423199,1.4717551994,0.0005681714|H,0.970635917 2,2.0117100288,0.0009226234|C,-0.4421136298,1.0072417045,-1.2080277165 |H,-1.4498296163,0.6453407387,-1.2761066551|H,-0.0291666704,1.37597791 85,-2.1286711775|C,-0.4432385092,1.0067456165,1.2078115478|H,-0.031698 6722,1.3746188182,2.1295661738|H,-1.4505473882,0.6432742511,1.27393703 07|C,-0.0399423199,-1.4717551994,0.0005681713|H,-0.9706359172,-2.01171 00288,0.0009226233|C,0.4432385092,-1.0067456165,1.2078115478|H,1.45054 73882,-0.6432742512,1.2739370306|H,0.0316986723,-1.3746188183,2.129566 1737|C,0.4421136297,-1.0072417044,-1.2080277165|H,0.0291666704,-1.3759 779184,-2.1286711775|H,1.4498296163,-0.6453407387,-1.2761066551||Versi on=EM64W-G09RevD.01|State=1-A|HF=-231.615185|RMSD=2.700e-009|RMSF=3.25 1e-003|Dipole=0.,0.,0.000533|Quadrupole=0.9008841,-3.2143462,2.3134621 ,2.2961247,0.,0.|PG=C02 [X(C6H10)]||@ ADAM SMITH SAID, "THE REAL PRICE OF ANYTHING IS THE TOIL AND TROUBLE OF ACQUIRING IT." BUT IN ALL UNDERTAKINGS WITH NATURE WE SHOULD FIRST READ CAREFULLY THE SMALL PRINT IN THE CONTRACT. THIS MIGHT DISCLOSE THAT THE REAL PRICE IS TO BE PAID BY THOSE WHO INHERIT THE DEPLETION AND DESPOILATION THAT FOLLOWS. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 15:06:06 2015.