Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6424. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Oct-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\TS _CHAIR_FREEZE_DERIVATIVE_631G_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant,noeigen) b3lyp/6-31g(d) geom=connectivit y integral=grid=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=120,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.10589 -0.62722 -1.34981 H -0.78694 -0.91821 -1.90458 C 0.56912 -1.49819 -0.36359 H 1.55469 -1.34304 0.06629 H 0.22904 -2.53099 -0.34933 C 0.49066 0.71275 -1.39707 H 0.09081 1.36452 -2.17028 H 1.47153 1.00036 -1.02909 C -0.10589 0.62722 1.34981 H 0.78694 0.91821 1.90458 C -0.49066 -0.71275 1.39707 H -1.47153 -1.00036 1.02909 H -0.09081 -1.36452 2.17028 C -0.56912 1.49819 0.36359 H -0.22904 2.53099 0.34933 H -1.55469 1.34304 -0.06629 The following ModRedundant input section has been read: B 6 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0907 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3949 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3949 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0864 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0874 calculate D2E/DX2 analytically ! ! R6 R(3,11) 2.2 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0874 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0864 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.2 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0907 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3949 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3949 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0864 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0874 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0874 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0864 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.7024 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.7003 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.1506 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.4633 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.8962 calculate D2E/DX2 analytically ! ! A6 A(1,3,11) 100.5405 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.4665 calculate D2E/DX2 analytically ! ! A8 A(4,3,11) 93.9765 calculate D2E/DX2 analytically ! ! A9 A(5,3,11) 100.2494 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 119.8957 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 119.4644 calculate D2E/DX2 analytically ! ! A12 A(1,6,14) 100.5423 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 114.4658 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.2489 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 93.9753 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.7003 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.7024 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 122.1506 calculate D2E/DX2 analytically ! ! A19 A(3,11,9) 100.5423 calculate D2E/DX2 analytically ! ! A20 A(3,11,12) 93.9753 calculate D2E/DX2 analytically ! ! A21 A(3,11,13) 100.2489 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 119.4644 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 119.8957 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.4658 calculate D2E/DX2 analytically ! ! A25 A(6,14,9) 100.5405 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.2494 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 93.9765 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.8962 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.4633 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.4665 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 167.7623 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 16.8952 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,11) -91.5107 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -30.4066 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) 178.7263 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,11) 70.3204 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -16.8962 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -167.7628 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,14) 91.5101 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) -178.7277 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) 30.4058 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,14) -70.3214 calculate D2E/DX2 analytically ! ! D13 D(1,3,11,9) -54.1827 calculate D2E/DX2 analytically ! ! D14 D(1,3,11,12) 66.7791 calculate D2E/DX2 analytically ! ! D15 D(1,3,11,13) -177.4709 calculate D2E/DX2 analytically ! ! D16 D(4,3,11,9) 66.778 calculate D2E/DX2 analytically ! ! D17 D(4,3,11,12) -172.2601 calculate D2E/DX2 analytically ! ! D18 D(4,3,11,13) -56.5101 calculate D2E/DX2 analytically ! ! D19 D(5,3,11,9) -177.471 calculate D2E/DX2 analytically ! ! D20 D(5,3,11,12) -56.5091 calculate D2E/DX2 analytically ! ! D21 D(5,3,11,13) 59.2409 calculate D2E/DX2 analytically ! ! D22 D(1,6,14,9) 54.1827 calculate D2E/DX2 analytically ! ! D23 D(1,6,14,15) 177.471 calculate D2E/DX2 analytically ! ! D24 D(1,6,14,16) -66.778 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,9) 177.4709 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.2409 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5101 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,9) -66.7791 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5091 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.2601 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,3) -91.5101 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) 167.7628 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) 16.8962 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,3) 70.3214 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -30.4058 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 178.7277 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,6) 91.5107 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) -16.8952 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) -167.7623 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,6) -70.3204 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -178.7263 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 30.4066 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105890 -0.627222 -1.349807 2 1 0 -0.786937 -0.918206 -1.904577 3 6 0 0.569119 -1.498189 -0.363594 4 1 0 1.554690 -1.343042 0.066293 5 1 0 0.229037 -2.530988 -0.349333 6 6 0 0.490661 0.712746 -1.397073 7 1 0 0.090810 1.364522 -2.170275 8 1 0 1.471526 1.000359 -1.029086 9 6 0 -0.105890 0.627222 1.349807 10 1 0 0.786937 0.918206 1.904577 11 6 0 -0.490661 -0.712746 1.397073 12 1 0 -1.471526 -1.000359 1.029086 13 1 0 -0.090810 -1.364522 2.170275 14 6 0 -0.569119 1.498189 0.363594 15 1 0 -0.229037 2.530988 0.349333 16 1 0 -1.554690 1.343042 -0.066293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090679 0.000000 3 C 1.394912 2.133049 0.000000 4 H 2.148664 3.089989 1.086381 0.000000 5 H 2.154168 2.460092 1.087443 1.827927 0.000000 6 C 1.394918 2.133031 2.441817 2.738588 3.418774 7 H 2.154168 2.460057 3.418770 3.804745 4.302317 8 H 2.148684 3.089989 2.738606 2.588107 3.804767 9 C 2.984359 3.666495 2.812250 2.878693 3.601881 10 H 3.666495 4.512111 3.321296 3.013632 4.157920 11 C 2.812212 3.321278 2.200001 2.520260 2.621813 12 H 2.878646 3.013601 2.520243 3.194117 2.671101 13 H 3.601844 4.157909 2.621806 2.671118 2.794883 14 C 2.812250 3.321296 3.286741 3.559712 4.168883 15 H 3.601881 4.157920 4.168883 4.274331 5.130455 16 H 2.878693 3.013632 3.559712 4.111067 4.274331 6 7 8 9 10 6 C 0.000000 7 H 1.087444 0.000000 8 H 1.086385 1.827923 0.000000 9 C 2.812212 3.601844 2.878646 0.000000 10 H 3.321278 4.157909 3.013601 1.090679 0.000000 11 C 3.286681 4.168827 3.559656 1.394918 2.133031 12 H 3.559656 4.274280 4.111022 2.148684 3.089989 13 H 4.168827 5.130404 4.274280 2.154168 2.460057 14 C 2.200001 2.621806 2.520243 1.394912 2.133049 15 H 2.621813 2.794883 2.671101 2.154168 2.460092 16 H 2.520260 2.671118 3.194117 2.148664 3.089989 11 12 13 14 15 11 C 0.000000 12 H 1.086385 0.000000 13 H 1.087444 1.827923 0.000000 14 C 2.441817 2.738606 3.418770 0.000000 15 H 3.418774 3.804767 4.302317 1.087443 0.000000 16 H 2.738588 2.588107 3.804745 1.086381 1.827927 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.105890 -0.627222 -1.349807 2 1 0 -0.786937 -0.918206 -1.904577 3 6 0 0.569119 -1.498189 -0.363594 4 1 0 1.554690 -1.343042 0.066293 5 1 0 0.229037 -2.530988 -0.349333 6 6 0 0.490661 0.712746 -1.397073 7 1 0 0.090810 1.364522 -2.170275 8 1 0 1.471526 1.000359 -1.029086 9 6 0 -0.105890 0.627222 1.349807 10 1 0 0.786937 0.918206 1.904577 11 6 0 -0.490661 -0.712746 1.397073 12 1 0 -1.471526 -1.000359 1.029086 13 1 0 -0.090810 -1.364522 2.170275 14 6 0 -0.569119 1.498189 0.363594 15 1 0 -0.229037 2.530988 0.349333 16 1 0 -1.554690 1.343042 -0.066293 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4766083 3.6115952 2.2873078 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.6228414745 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.19D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554099138 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 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=27979634. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 7.41D-15 3.70D-09 XBig12= 1.38D-01 2.15D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.41D-15 3.70D-09 XBig12= 3.06D-02 8.66D-02. 24 vectors produced by pass 2 Test12= 7.41D-15 3.70D-09 XBig12= 3.02D-04 3.32D-03. 24 vectors produced by pass 3 Test12= 7.41D-15 3.70D-09 XBig12= 1.05D-06 2.05D-04. 24 vectors produced by pass 4 Test12= 7.41D-15 3.70D-09 XBig12= 2.63D-09 1.03D-05. 24 vectors produced by pass 5 Test12= 7.41D-15 3.70D-09 XBig12= 8.99D-12 7.32D-07. 5 vectors produced by pass 6 Test12= 7.41D-15 3.70D-09 XBig12= 1.50D-14 2.23D-08. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 149 with 27 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 (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18527 -10.18526 -10.18526 -10.18526 -10.17316 Alpha occ. eigenvalues -- -10.17316 -0.79620 -0.75664 -0.68461 -0.63796 Alpha occ. eigenvalues -- -0.55040 -0.54199 -0.46852 -0.45560 -0.42892 Alpha occ. eigenvalues -- -0.40811 -0.37290 -0.35826 -0.35440 -0.35000 Alpha occ. eigenvalues -- -0.33806 -0.22854 -0.21541 Alpha virt. eigenvalues -- 0.01056 0.01396 0.10836 0.11180 0.12486 Alpha virt. eigenvalues -- 0.13307 0.14868 0.15326 0.18950 0.19018 Alpha virt. eigenvalues -- 0.20029 0.20112 0.22330 0.31408 0.31667 Alpha virt. eigenvalues -- 0.36369 0.36834 0.50287 0.50377 0.51080 Alpha virt. eigenvalues -- 0.51808 0.56368 0.57575 0.60637 0.63893 Alpha virt. eigenvalues -- 0.64753 0.65956 0.66514 0.68669 0.72089 Alpha virt. eigenvalues -- 0.79007 0.81993 0.82570 0.84969 0.86438 Alpha virt. eigenvalues -- 0.86637 0.87570 0.90050 0.93234 0.95010 Alpha virt. eigenvalues -- 0.96235 0.97064 0.97595 1.08972 1.10032 Alpha virt. eigenvalues -- 1.16508 1.18912 1.20280 1.35534 1.36858 Alpha virt. eigenvalues -- 1.40280 1.50958 1.54026 1.57577 1.70553 Alpha virt. eigenvalues -- 1.72332 1.76481 1.77908 1.79470 1.87769 Alpha virt. eigenvalues -- 1.99301 1.99692 2.03454 2.03760 2.05700 Alpha virt. eigenvalues -- 2.06439 2.14898 2.22144 2.25412 2.27367 Alpha virt. eigenvalues -- 2.27613 2.29159 2.31495 2.50771 2.54445 Alpha virt. eigenvalues -- 2.56302 2.56593 2.75906 2.81067 2.86357 Alpha virt. eigenvalues -- 2.89027 4.15190 4.25597 4.28021 4.38023 Alpha virt. eigenvalues -- 4.40286 4.49571 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.745004 0.375344 0.562430 -0.034134 -0.027434 0.562429 2 H 0.375344 0.618135 -0.053613 0.005640 -0.006975 -0.053613 3 C 0.562430 -0.053613 5.082238 0.372931 0.361933 -0.045151 4 H -0.034134 0.005640 0.372931 0.568814 -0.042096 -0.009049 5 H -0.027434 -0.006975 0.361933 -0.042096 0.572061 0.005161 6 C 0.562429 -0.053613 -0.045151 -0.009049 0.005161 5.082247 7 H -0.027433 -0.006975 0.005161 -0.000055 -0.000202 0.361932 8 H -0.034134 0.005640 -0.009048 0.005185 -0.000055 0.372932 9 C -0.033784 -0.000198 -0.024909 -0.003853 0.001045 -0.024911 10 H -0.000198 0.000020 -0.000760 0.001087 -0.000025 -0.000760 11 C -0.024911 -0.000760 0.118661 -0.012804 -0.005736 -0.018630 12 H -0.003853 0.001087 -0.012805 0.001299 -0.001130 0.000022 13 H 0.001045 -0.000025 -0.005736 -0.001130 -0.000225 0.000378 14 C -0.024909 -0.000760 -0.018627 0.000022 0.000378 0.118661 15 H 0.001045 -0.000025 0.000378 -0.000028 -0.000001 -0.005736 16 H -0.003853 0.001087 0.000022 0.000060 -0.000028 -0.012804 7 8 9 10 11 12 1 C -0.027433 -0.034134 -0.033784 -0.000198 -0.024911 -0.003853 2 H -0.006975 0.005640 -0.000198 0.000020 -0.000760 0.001087 3 C 0.005161 -0.009048 -0.024909 -0.000760 0.118661 -0.012805 4 H -0.000055 0.005185 -0.003853 0.001087 -0.012804 0.001299 5 H -0.000202 -0.000055 0.001045 -0.000025 -0.005736 -0.001130 6 C 0.361932 0.372932 -0.024911 -0.000760 -0.018630 0.000022 7 H 0.572063 -0.042097 0.001045 -0.000025 0.000378 -0.000028 8 H -0.042097 0.568816 -0.003853 0.001087 0.000022 0.000060 9 C 0.001045 -0.003853 4.745004 0.375344 0.562429 -0.034134 10 H -0.000025 0.001087 0.375344 0.618135 -0.053613 0.005640 11 C 0.000378 0.000022 0.562429 -0.053613 5.082247 0.372932 12 H -0.000028 0.000060 -0.034134 0.005640 0.372932 0.568816 13 H -0.000001 -0.000028 -0.027433 -0.006975 0.361932 -0.042097 14 C -0.005736 -0.012805 0.562430 -0.053613 -0.045151 -0.009048 15 H -0.000225 -0.001130 -0.027434 -0.006975 0.005161 -0.000055 16 H -0.001130 0.001299 -0.034134 0.005640 -0.009049 0.005185 13 14 15 16 1 C 0.001045 -0.024909 0.001045 -0.003853 2 H -0.000025 -0.000760 -0.000025 0.001087 3 C -0.005736 -0.018627 0.000378 0.000022 4 H -0.001130 0.000022 -0.000028 0.000060 5 H -0.000225 0.000378 -0.000001 -0.000028 6 C 0.000378 0.118661 -0.005736 -0.012804 7 H -0.000001 -0.005736 -0.000225 -0.001130 8 H -0.000028 -0.012805 -0.001130 0.001299 9 C -0.027433 0.562430 -0.027434 -0.034134 10 H -0.006975 -0.053613 -0.006975 0.005640 11 C 0.361932 -0.045151 0.005161 -0.009049 12 H -0.042097 -0.009048 -0.000055 0.005185 13 H 0.572063 0.005161 -0.000202 -0.000055 14 C 0.005161 5.082238 0.361933 0.372931 15 H -0.000202 0.361933 0.572061 -0.042096 16 H -0.000055 0.372931 -0.042096 0.568814 Mulliken charges: 1 1 C -0.032653 2 H 0.115992 3 C -0.333107 4 H 0.148111 5 H 0.143329 6 C -0.333109 7 H 0.143328 8 H 0.148110 9 C -0.032653 10 H 0.115992 11 C -0.333109 12 H 0.148110 13 H 0.143328 14 C -0.333107 15 H 0.143329 16 H 0.148111 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.083339 3 C -0.041667 6 C -0.041672 9 C 0.083339 11 C -0.041672 14 C -0.041667 APT charges: 1 1 C -0.428490 2 H 0.421607 3 C -0.871075 4 H 0.364043 5 H 0.510484 6 C -0.871091 7 H 0.510479 8 H 0.364043 9 C -0.428490 10 H 0.421607 11 C -0.871091 12 H 0.364043 13 H 0.510479 14 C -0.871075 15 H 0.510484 16 H 0.364043 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006883 3 C 0.003452 6 C 0.003432 9 C -0.006883 11 C 0.003432 14 C 0.003452 Electronic spatial extent (au): = 602.0116 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= -37.3997 YY= -36.3678 ZZ= -39.8034 XY= 1.2026 XZ= 2.7154 YZ= -1.9060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4573 YY= 1.4891 ZZ= -1.9464 XY= 1.2026 XZ= 2.7154 YZ= -1.9060 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= -116.1018 YYYY= -324.3077 ZZZZ= -375.3149 XXXY= 20.9552 XXXZ= 36.3223 YYYX= 22.7640 YYYZ= -8.2056 ZZZX= 47.9408 ZZZY= -17.2092 XXYY= -77.6739 XXZZ= -85.2120 YYZZ= -117.4675 XXYZ= -3.9489 YYXZ= 14.9679 ZZXY= 10.7818 N-N= 2.256228414745D+02 E-N=-9.933594520955D+02 KE= 2.321310743392D+02 Symmetry AG KE= 1.145892837536D+02 Symmetry AU KE= 1.175417905856D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 80.388 -4.388 133.968 -5.225 -2.338 130.608 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 -0.000006308 0.000024952 0.000053641 2 1 -0.000031252 0.000004624 0.000014086 3 6 -0.002857745 0.002176604 0.004803588 4 1 0.000020254 0.000002365 0.000002124 5 1 -0.000008761 -0.000021864 0.000006659 6 6 -0.002855103 0.002118963 0.004828048 7 1 -0.000010575 0.000018156 -0.000012011 8 1 0.000021289 0.000000288 0.000001045 9 6 0.000006308 -0.000024952 -0.000053641 10 1 0.000031252 -0.000004624 -0.000014086 11 6 0.002855103 -0.002118963 -0.004828048 12 1 -0.000021289 -0.000000288 -0.000001045 13 1 0.000010575 -0.000018156 0.000012011 14 6 0.002857745 -0.002176604 -0.004803588 15 1 0.000008761 0.000021864 -0.000006659 16 1 -0.000020254 -0.000002365 -0.000002124 ------------------------------------------------------------------- Cartesian Forces: Max 0.004828048 RMS 0.001731295 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006031910 RMS 0.000909467 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03672 0.00404 0.00607 0.00951 0.01291 Eigenvalues --- 0.01514 0.02264 0.02355 0.03214 0.03257 Eigenvalues --- 0.03634 0.03656 0.04454 0.04700 0.04949 Eigenvalues --- 0.05401 0.05404 0.05548 0.05632 0.05642 Eigenvalues --- 0.06072 0.06561 0.06651 0.09911 0.12054 Eigenvalues --- 0.12798 0.12954 0.14140 0.34869 0.34941 Eigenvalues --- 0.35276 0.35770 0.35824 0.35937 0.35959 Eigenvalues --- 0.36192 0.36269 0.36330 0.36631 0.44115 Eigenvalues --- 0.46378 0.50437 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A19 A6 1 -0.58576 0.58576 0.10188 -0.10188 -0.10174 A25 D36 D10 D5 D41 1 0.10174 -0.10006 -0.10006 -0.09998 -0.09998 RFO step: Lambda0=0.000000000D+00 Lambda=-4.06365277D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.603 Iteration 1 RMS(Cart)= 0.03002134 RMS(Int)= 0.00072277 Iteration 2 RMS(Cart)= 0.00080512 RMS(Int)= 0.00028784 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00028784 ClnCor: largest displacement from symmetrization is 1.26D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06109 0.00002 0.00000 -0.00018 -0.00018 2.06091 R2 2.63600 -0.00002 0.00000 0.00715 0.00715 2.64315 R3 2.63601 -0.00002 0.00000 0.00715 0.00715 2.64317 R4 2.05296 0.00002 0.00000 0.00113 0.00113 2.05409 R5 2.05497 0.00002 0.00000 0.00157 0.00157 2.05654 R6 4.15740 -0.00603 0.00000 -0.20384 -0.20384 3.95356 R7 2.05497 0.00002 0.00000 0.00157 0.00157 2.05654 R8 2.05297 0.00002 0.00000 0.00114 0.00114 2.05411 R9 4.15740 -0.00603 0.00000 -0.20384 -0.20384 3.95356 R10 2.06109 0.00002 0.00000 -0.00018 -0.00018 2.06091 R11 2.63601 -0.00002 0.00000 0.00715 0.00715 2.64317 R12 2.63600 -0.00002 0.00000 0.00715 0.00715 2.64315 R13 2.05297 0.00002 0.00000 0.00114 0.00114 2.05411 R14 2.05497 0.00002 0.00000 0.00157 0.00157 2.05654 R15 2.05497 0.00002 0.00000 0.00157 0.00157 2.05654 R16 2.05296 0.00002 0.00000 0.00113 0.00113 2.05409 A1 2.05429 -0.00001 0.00000 0.00103 0.00088 2.05518 A2 2.05426 0.00000 0.00000 0.00104 0.00089 2.05514 A3 2.13193 0.00001 0.00000 -0.01486 -0.01559 2.11634 A4 2.08503 0.00000 0.00000 -0.00841 -0.00928 2.07575 A5 2.09258 0.00001 0.00000 -0.00883 -0.00928 2.08331 A6 1.75476 -0.00002 0.00000 0.02065 0.02089 1.77565 A7 1.99782 0.00000 0.00000 -0.01116 -0.01174 1.98607 A8 1.64020 0.00003 0.00000 0.02423 0.02427 1.66447 A9 1.74968 -0.00001 0.00000 0.01335 0.01330 1.76298 A10 2.09257 0.00001 0.00000 -0.00885 -0.00930 2.08327 A11 2.08505 0.00000 0.00000 -0.00841 -0.00928 2.07577 A12 1.75479 -0.00002 0.00000 0.02066 0.02090 1.77569 A13 1.99780 0.00000 0.00000 -0.01117 -0.01176 1.98605 A14 1.74967 -0.00002 0.00000 0.01331 0.01325 1.76293 A15 1.64018 0.00003 0.00000 0.02433 0.02437 1.66455 A16 2.05426 0.00000 0.00000 0.00104 0.00089 2.05514 A17 2.05429 -0.00001 0.00000 0.00103 0.00088 2.05518 A18 2.13193 0.00001 0.00000 -0.01486 -0.01559 2.11634 A19 1.75479 -0.00002 0.00000 0.02066 0.02090 1.77569 A20 1.64018 0.00003 0.00000 0.02433 0.02437 1.66455 A21 1.74967 -0.00002 0.00000 0.01331 0.01325 1.76293 A22 2.08505 0.00000 0.00000 -0.00841 -0.00928 2.07577 A23 2.09257 0.00001 0.00000 -0.00885 -0.00930 2.08327 A24 1.99780 0.00000 0.00000 -0.01117 -0.01176 1.98605 A25 1.75476 -0.00002 0.00000 0.02065 0.02089 1.77565 A26 1.74968 -0.00001 0.00000 0.01335 0.01330 1.76298 A27 1.64020 0.00003 0.00000 0.02423 0.02427 1.66447 A28 2.09258 0.00001 0.00000 -0.00883 -0.00928 2.08331 A29 2.08503 0.00000 0.00000 -0.00841 -0.00928 2.07575 A30 1.99782 0.00000 0.00000 -0.01116 -0.01174 1.98607 D1 2.92800 0.00000 0.00000 -0.02780 -0.02765 2.90035 D2 0.29488 0.00000 0.00000 0.03766 0.03750 0.33238 D3 -1.59716 0.00003 0.00000 0.01105 0.01104 -1.58613 D4 -0.53070 0.00001 0.00000 -0.07364 -0.07338 -0.60408 D5 3.11936 0.00001 0.00000 -0.00818 -0.00823 3.11114 D6 1.22732 0.00003 0.00000 -0.03480 -0.03469 1.19263 D7 -0.29490 0.00000 0.00000 -0.03761 -0.03745 -0.33235 D8 -2.92801 0.00000 0.00000 0.02792 0.02778 -2.90023 D9 1.59715 -0.00003 0.00000 -0.01105 -0.01104 1.58611 D10 -3.11939 -0.00001 0.00000 0.00823 0.00828 -3.11111 D11 0.53068 -0.00001 0.00000 0.07377 0.07351 0.60419 D12 -1.22734 -0.00003 0.00000 0.03479 0.03469 -1.19265 D13 -0.94567 0.00000 0.00000 -0.00103 -0.00091 -0.94657 D14 1.16552 0.00000 0.00000 0.00054 0.00069 1.16621 D15 -3.09745 0.00000 0.00000 -0.00307 -0.00303 -3.10048 D16 1.16550 0.00000 0.00000 0.00051 0.00066 1.16615 D17 -3.00651 0.00000 0.00000 0.00208 0.00226 -3.00425 D18 -0.98629 0.00000 0.00000 -0.00154 -0.00147 -0.98776 D19 -3.09745 0.00000 0.00000 -0.00311 -0.00307 -3.10053 D20 -0.98627 0.00000 0.00000 -0.00154 -0.00147 -0.98774 D21 1.03395 0.00000 0.00000 -0.00516 -0.00520 1.02875 D22 0.94567 0.00000 0.00000 0.00103 0.00091 0.94657 D23 3.09745 0.00000 0.00000 0.00311 0.00307 3.10053 D24 -1.16550 0.00000 0.00000 -0.00051 -0.00066 -1.16615 D25 3.09745 0.00000 0.00000 0.00307 0.00303 3.10048 D26 -1.03395 0.00000 0.00000 0.00516 0.00520 -1.02875 D27 0.98629 0.00000 0.00000 0.00154 0.00147 0.98776 D28 -1.16552 0.00000 0.00000 -0.00054 -0.00069 -1.16621 D29 0.98627 0.00000 0.00000 0.00154 0.00147 0.98774 D30 3.00651 0.00000 0.00000 -0.00208 -0.00226 3.00425 D31 -1.59715 0.00003 0.00000 0.01105 0.01104 -1.58611 D32 2.92801 0.00000 0.00000 -0.02792 -0.02778 2.90023 D33 0.29490 0.00000 0.00000 0.03761 0.03745 0.33235 D34 1.22734 0.00003 0.00000 -0.03479 -0.03469 1.19265 D35 -0.53068 0.00001 0.00000 -0.07377 -0.07351 -0.60419 D36 3.11939 0.00001 0.00000 -0.00823 -0.00828 3.11111 D37 1.59716 -0.00003 0.00000 -0.01105 -0.01104 1.58613 D38 -0.29488 0.00000 0.00000 -0.03766 -0.03750 -0.33238 D39 -2.92800 0.00000 0.00000 0.02780 0.02765 -2.90035 D40 -1.22732 -0.00003 0.00000 0.03480 0.03469 -1.19263 D41 -3.11936 -0.00001 0.00000 0.00818 0.00823 -3.11114 D42 0.53070 -0.00001 0.00000 0.07364 0.07338 0.60408 Item Value Threshold Converged? Maximum Force 0.006032 0.000450 NO RMS Force 0.000909 0.000300 NO Maximum Displacement 0.084727 0.001800 NO RMS Displacement 0.030764 0.001200 NO Predicted change in Energy=-1.967536D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097031 -0.618222 -1.329886 2 1 0 -0.794556 -0.909845 -1.886127 3 6 0 0.544750 -1.476689 -0.320466 4 1 0 1.540820 -1.331564 0.089787 5 1 0 0.215308 -2.513892 -0.316991 6 6 0 0.466431 0.730636 -1.352237 7 1 0 0.077193 1.377584 -2.136005 8 1 0 1.457771 1.010199 -1.004921 9 6 0 -0.097031 0.618222 1.329886 10 1 0 0.794556 0.909845 1.886127 11 6 0 -0.466431 -0.730636 1.352237 12 1 0 -1.457771 -1.010199 1.004921 13 1 0 -0.077193 -1.377584 2.136005 14 6 0 -0.544750 1.476689 0.320466 15 1 0 -0.215308 2.513892 0.316991 16 1 0 -1.540820 1.331564 -0.089787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090584 0.000000 3 C 1.398695 2.136901 0.000000 4 H 2.146824 3.088051 1.086979 0.000000 5 H 2.152559 2.460687 1.088272 1.822183 0.000000 6 C 1.398704 2.136890 2.437820 2.736131 3.414932 7 H 2.152548 2.460632 3.414918 3.799452 4.297845 8 H 2.146852 3.088052 2.736183 2.586336 3.799497 9 C 2.939531 3.628260 2.743027 2.832326 3.552450 10 H 3.628260 4.479559 3.259907 2.967770 4.112327 11 C 2.742975 3.259875 2.092132 2.446212 2.535961 12 H 2.832381 2.967842 2.446294 3.151554 2.609165 13 H 3.552377 4.112291 2.535918 2.609040 2.719181 14 C 2.743027 3.259907 3.212513 3.505581 4.112028 15 H 3.552450 4.112327 4.112028 4.233573 5.085861 16 H 2.832326 2.967770 3.505581 4.076886 4.233573 6 7 8 9 10 6 C 0.000000 7 H 1.088274 0.000000 8 H 1.086987 1.822174 0.000000 9 C 2.742975 3.552377 2.832381 0.000000 10 H 3.259875 4.112291 2.967842 1.090584 0.000000 11 C 3.212433 4.111928 3.505604 1.398704 2.136890 12 H 3.505604 4.233561 4.076992 2.146852 3.088052 13 H 4.111928 5.085750 4.233561 2.152548 2.460632 14 C 2.092132 2.535918 2.446294 1.398695 2.136901 15 H 2.535961 2.719181 2.609165 2.152559 2.460687 16 H 2.446212 2.609040 3.151554 2.146824 3.088051 11 12 13 14 15 11 C 0.000000 12 H 1.086987 0.000000 13 H 1.088274 1.822174 0.000000 14 C 2.437820 2.736183 3.414918 0.000000 15 H 3.414932 3.799497 4.297845 1.088272 0.000000 16 H 2.736131 2.586336 3.799452 1.086979 1.822183 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.097031 -0.618222 -1.329886 2 1 0 -0.794556 -0.909845 -1.886127 3 6 0 0.544750 -1.476689 -0.320466 4 1 0 1.540820 -1.331564 0.089787 5 1 0 0.215308 -2.513892 -0.316991 6 6 0 0.466431 0.730636 -1.352237 7 1 0 0.077193 1.377584 -2.136005 8 1 0 1.457771 1.010199 -1.004921 9 6 0 -0.097031 0.618222 1.329886 10 1 0 0.794556 0.909845 1.886127 11 6 0 -0.466431 -0.730636 1.352237 12 1 0 -1.457771 -1.010199 1.004921 13 1 0 -0.077193 -1.377584 2.136005 14 6 0 -0.544750 1.476689 0.320466 15 1 0 -0.215308 2.513892 0.316991 16 1 0 -1.540820 1.331564 -0.089787 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4977147 3.8302882 2.3735016 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.1251475901 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.11D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\TS_CHAIR_FREEZE_DERIVATIVE_631G_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000368 0.000173 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556029295 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0103 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 0.000475747 -0.000623310 -0.001367916 2 1 -0.000069899 0.000032834 0.000076753 3 6 -0.001863203 0.001240309 0.003401017 4 1 0.000246410 -0.000252662 -0.000282680 5 1 0.000128381 -0.000098471 -0.000123915 6 6 -0.001877922 0.001705375 0.003180559 7 1 0.000127114 -0.000025271 -0.000158765 8 1 0.000240146 -0.000042566 -0.000382372 9 6 -0.000475747 0.000623310 0.001367916 10 1 0.000069899 -0.000032834 -0.000076753 11 6 0.001877922 -0.001705375 -0.003180559 12 1 -0.000240146 0.000042566 0.000382372 13 1 -0.000127114 0.000025271 0.000158765 14 6 0.001863203 -0.001240309 -0.003401017 15 1 -0.000128381 0.000098471 0.000123915 16 1 -0.000246410 0.000252662 0.000282680 ------------------------------------------------------------------- Cartesian Forces: Max 0.003401017 RMS 0.001226772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002708054 RMS 0.000446372 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03671 0.00404 0.00616 0.00953 0.01291 Eigenvalues --- 0.01516 0.02263 0.02354 0.03212 0.03256 Eigenvalues --- 0.03631 0.03654 0.04452 0.04712 0.04948 Eigenvalues --- 0.05399 0.05401 0.05546 0.05641 0.05641 Eigenvalues --- 0.06144 0.06558 0.06649 0.09904 0.12037 Eigenvalues --- 0.12801 0.12940 0.14123 0.34868 0.34941 Eigenvalues --- 0.35271 0.35770 0.35823 0.35937 0.35959 Eigenvalues --- 0.36192 0.36269 0.36330 0.36630 0.44110 Eigenvalues --- 0.46377 0.50496 Eigenvectors required to have negative eigenvalues: R6 R9 A12 A19 A6 1 -0.58625 0.58625 -0.10146 0.10146 0.10131 A25 D10 D36 D41 D5 1 -0.10131 0.09907 0.09907 0.09899 0.09899 RFO step: Lambda0=0.000000000D+00 Lambda=-1.62824460D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.865 Iteration 1 RMS(Cart)= 0.02678545 RMS(Int)= 0.00069124 Iteration 2 RMS(Cart)= 0.00051394 RMS(Int)= 0.00047911 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00047911 ClnCor: largest displacement from symmetrization is 2.56D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06091 0.00001 0.00000 -0.00012 -0.00012 2.06078 R2 2.64315 0.00058 0.00000 0.01030 0.01030 2.65345 R3 2.64317 0.00058 0.00000 0.01032 0.01032 2.65348 R4 2.05409 0.00009 0.00000 0.00187 0.00187 2.05597 R5 2.05654 0.00005 0.00000 0.00208 0.00208 2.05862 R6 3.95356 -0.00271 0.00000 -0.19746 -0.19746 3.75610 R7 2.05654 0.00005 0.00000 0.00208 0.00208 2.05862 R8 2.05411 0.00009 0.00000 0.00188 0.00188 2.05599 R9 3.95356 -0.00271 0.00000 -0.19746 -0.19746 3.75610 R10 2.06091 0.00001 0.00000 -0.00012 -0.00012 2.06078 R11 2.64317 0.00058 0.00000 0.01032 0.01032 2.65348 R12 2.64315 0.00058 0.00000 0.01030 0.01030 2.65345 R13 2.05411 0.00009 0.00000 0.00188 0.00188 2.05599 R14 2.05654 0.00005 0.00000 0.00208 0.00208 2.05862 R15 2.05654 0.00005 0.00000 0.00208 0.00208 2.05862 R16 2.05409 0.00009 0.00000 0.00187 0.00187 2.05597 A1 2.05518 0.00002 0.00000 -0.00052 -0.00080 2.05437 A2 2.05514 0.00002 0.00000 -0.00051 -0.00079 2.05435 A3 2.11634 -0.00012 0.00000 -0.01815 -0.01934 2.09700 A4 2.07575 -0.00005 0.00000 -0.01230 -0.01371 2.06203 A5 2.08331 -0.00009 0.00000 -0.01291 -0.01364 2.06966 A6 1.77565 0.00010 0.00000 0.02624 0.02660 1.80225 A7 1.98607 -0.00007 0.00000 -0.01616 -0.01715 1.96893 A8 1.66447 0.00018 0.00000 0.03160 0.03169 1.69615 A9 1.76298 0.00010 0.00000 0.01763 0.01757 1.78055 A10 2.08327 -0.00009 0.00000 -0.01292 -0.01365 2.06962 A11 2.07577 -0.00005 0.00000 -0.01231 -0.01373 2.06204 A12 1.77569 0.00010 0.00000 0.02620 0.02656 1.80226 A13 1.98605 -0.00007 0.00000 -0.01617 -0.01716 1.96889 A14 1.76293 0.00010 0.00000 0.01763 0.01757 1.78050 A15 1.66455 0.00018 0.00000 0.03169 0.03178 1.69633 A16 2.05514 0.00002 0.00000 -0.00051 -0.00079 2.05435 A17 2.05518 0.00002 0.00000 -0.00052 -0.00080 2.05437 A18 2.11634 -0.00012 0.00000 -0.01815 -0.01934 2.09700 A19 1.77569 0.00010 0.00000 0.02620 0.02656 1.80226 A20 1.66455 0.00018 0.00000 0.03169 0.03178 1.69633 A21 1.76293 0.00010 0.00000 0.01763 0.01757 1.78050 A22 2.07577 -0.00005 0.00000 -0.01231 -0.01373 2.06204 A23 2.08327 -0.00009 0.00000 -0.01292 -0.01365 2.06962 A24 1.98605 -0.00007 0.00000 -0.01617 -0.01716 1.96889 A25 1.77565 0.00010 0.00000 0.02624 0.02660 1.80225 A26 1.76298 0.00010 0.00000 0.01763 0.01757 1.78055 A27 1.66447 0.00018 0.00000 0.03160 0.03169 1.69615 A28 2.08331 -0.00009 0.00000 -0.01291 -0.01364 2.06966 A29 2.07575 -0.00005 0.00000 -0.01230 -0.01371 2.06203 A30 1.98607 -0.00007 0.00000 -0.01616 -0.01715 1.96893 D1 2.90035 -0.00019 0.00000 -0.03426 -0.03397 2.86637 D2 0.33238 0.00023 0.00000 0.04913 0.04882 0.38120 D3 -1.58613 0.00007 0.00000 0.01537 0.01534 -1.57079 D4 -0.60408 -0.00042 0.00000 -0.09348 -0.09299 -0.69707 D5 3.11114 0.00000 0.00000 -0.01009 -0.01020 3.10093 D6 1.19263 -0.00015 0.00000 -0.04385 -0.04368 1.14895 D7 -0.33235 -0.00023 0.00000 -0.04908 -0.04876 -0.38111 D8 -2.90023 0.00019 0.00000 0.03436 0.03407 -2.86616 D9 1.58611 -0.00007 0.00000 -0.01535 -0.01532 1.57079 D10 -3.11111 0.00000 0.00000 0.01014 0.01026 -3.10085 D11 0.60419 0.00042 0.00000 0.09358 0.09310 0.69729 D12 -1.19265 0.00015 0.00000 0.04387 0.04370 -1.14895 D13 -0.94657 -0.00004 0.00000 0.00133 0.00152 -0.94505 D14 1.16621 -0.00001 0.00000 0.00407 0.00432 1.17053 D15 -3.10048 -0.00002 0.00000 -0.00098 -0.00093 -3.10141 D16 1.16615 -0.00001 0.00000 0.00405 0.00431 1.17046 D17 -3.00425 0.00002 0.00000 0.00679 0.00710 -2.99715 D18 -0.98776 0.00001 0.00000 0.00174 0.00186 -0.98590 D19 -3.10053 -0.00002 0.00000 -0.00101 -0.00096 -3.10148 D20 -0.98774 0.00001 0.00000 0.00173 0.00184 -0.98590 D21 1.02875 -0.00001 0.00000 -0.00332 -0.00340 1.02535 D22 0.94657 0.00004 0.00000 -0.00133 -0.00152 0.94505 D23 3.10053 0.00002 0.00000 0.00101 0.00096 3.10148 D24 -1.16615 0.00001 0.00000 -0.00405 -0.00431 -1.17046 D25 3.10048 0.00002 0.00000 0.00098 0.00093 3.10141 D26 -1.02875 0.00001 0.00000 0.00332 0.00340 -1.02535 D27 0.98776 -0.00001 0.00000 -0.00174 -0.00186 0.98590 D28 -1.16621 0.00001 0.00000 -0.00407 -0.00432 -1.17053 D29 0.98774 -0.00001 0.00000 -0.00173 -0.00184 0.98590 D30 3.00425 -0.00002 0.00000 -0.00679 -0.00710 2.99715 D31 -1.58611 0.00007 0.00000 0.01535 0.01532 -1.57079 D32 2.90023 -0.00019 0.00000 -0.03436 -0.03407 2.86616 D33 0.33235 0.00023 0.00000 0.04908 0.04876 0.38111 D34 1.19265 -0.00015 0.00000 -0.04387 -0.04370 1.14895 D35 -0.60419 -0.00042 0.00000 -0.09358 -0.09310 -0.69729 D36 3.11111 0.00000 0.00000 -0.01014 -0.01026 3.10085 D37 1.58613 -0.00007 0.00000 -0.01537 -0.01534 1.57079 D38 -0.33238 -0.00023 0.00000 -0.04913 -0.04882 -0.38120 D39 -2.90035 0.00019 0.00000 0.03426 0.03397 -2.86637 D40 -1.19263 0.00015 0.00000 0.04385 0.04368 -1.14895 D41 -3.11114 0.00000 0.00000 0.01009 0.01020 -3.10093 D42 0.60408 0.00042 0.00000 0.09348 0.09299 0.69707 Item Value Threshold Converged? Maximum Force 0.002708 0.000450 NO RMS Force 0.000446 0.000300 NO Maximum Displacement 0.081710 0.001800 NO RMS Displacement 0.026768 0.001200 NO Predicted change in Energy=-9.199941D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094040 -0.612345 -1.317117 2 1 0 -0.797396 -0.904008 -1.873452 3 6 0 0.520749 -1.455918 -0.278881 4 1 0 1.530267 -1.326400 0.105536 5 1 0 0.203693 -2.498068 -0.290453 6 6 0 0.442577 0.747849 -1.308998 7 1 0 0.065785 1.387150 -2.106534 8 1 0 1.447167 1.018349 -0.990674 9 6 0 -0.094040 0.612345 1.317117 10 1 0 0.797396 0.904008 1.873452 11 6 0 -0.442577 -0.747849 1.308998 12 1 0 -1.447167 -1.018349 0.990674 13 1 0 -0.065785 -1.387150 2.106534 14 6 0 -0.520749 1.455918 0.278881 15 1 0 -0.203693 2.498068 0.290453 16 1 0 -1.530267 1.326400 -0.105536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090520 0.000000 3 C 1.404147 2.141207 0.000000 4 H 2.143960 3.084287 1.087970 0.000000 5 H 2.149887 2.459491 1.089373 1.813674 0.000000 6 C 1.404163 2.141208 2.433895 2.736145 3.410349 7 H 2.149874 2.459434 3.410329 3.794906 4.290931 8 H 2.143987 3.084285 2.736219 2.589677 3.794960 9 C 2.911087 3.601912 2.683820 2.804467 3.513914 10 H 3.601912 4.455511 3.205982 2.938936 4.075424 11 C 2.683803 3.205974 1.987642 2.382258 2.457472 12 H 2.804649 2.939132 2.382421 3.121455 2.560506 13 H 3.513865 4.075410 2.457429 2.560286 2.655617 14 C 2.683820 3.205982 3.142389 3.460926 4.059921 15 H 3.513914 4.075424 4.059921 4.203256 5.046264 16 H 2.804467 2.938936 3.460926 4.055708 4.203256 6 7 8 9 10 6 C 0.000000 7 H 1.089376 0.000000 8 H 1.087981 1.813663 0.000000 9 C 2.683803 3.513865 2.804649 0.000000 10 H 3.205974 4.075410 2.939132 1.090520 0.000000 11 C 3.142374 4.059866 3.461081 1.404163 2.141208 12 H 3.461081 4.203350 4.055989 2.143987 3.084285 13 H 4.059866 5.046186 4.203350 2.149874 2.459434 14 C 1.987642 2.457429 2.382421 1.404147 2.141207 15 H 2.457472 2.655617 2.560506 2.149887 2.459491 16 H 2.382258 2.560286 3.121455 2.143960 3.084287 11 12 13 14 15 11 C 0.000000 12 H 1.087981 0.000000 13 H 1.089376 1.813663 0.000000 14 C 2.433895 2.736219 3.410329 0.000000 15 H 3.410349 3.794960 4.290931 1.089373 0.000000 16 H 2.736145 2.589677 3.794906 1.087970 1.813674 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.094040 -0.612345 -1.317117 2 1 0 -0.797396 -0.904008 -1.873452 3 6 0 0.520749 -1.455918 -0.278881 4 1 0 1.530267 -1.326400 0.105536 5 1 0 0.203693 -2.498068 -0.290453 6 6 0 0.442577 0.747849 -1.308998 7 1 0 0.065785 1.387150 -2.106534 8 1 0 1.447167 1.018349 -0.990674 9 6 0 -0.094040 0.612345 1.317117 10 1 0 0.797396 0.904008 1.873452 11 6 0 -0.442577 -0.747849 1.308998 12 1 0 -1.447167 -1.018349 0.990674 13 1 0 -0.065785 -1.387150 2.106534 14 6 0 -0.520749 1.455918 0.278881 15 1 0 -0.203693 2.498068 0.290453 16 1 0 -1.530267 1.326400 -0.105536 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5217442 4.0370294 2.4506570 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.4242918035 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.09D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\TS_CHAIR_FREEZE_DERIVATIVE_631G_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000008 -0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556876637 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0101 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 -0.000346914 -0.000724551 -0.001520775 2 1 -0.000048850 0.000004777 0.000014231 3 6 -0.000093884 -0.000384547 0.001534505 4 1 0.000299239 -0.000246237 -0.000132919 5 1 0.000100631 -0.000148729 -0.000142999 6 6 -0.000155081 0.001416043 0.000682472 7 1 0.000097593 -0.000009204 -0.000208885 8 1 0.000286381 0.000070588 -0.000278361 9 6 0.000346914 0.000724551 0.001520775 10 1 0.000048850 -0.000004777 -0.000014231 11 6 0.000155081 -0.001416043 -0.000682472 12 1 -0.000286381 -0.000070588 0.000278361 13 1 -0.000097593 0.000009204 0.000208885 14 6 0.000093884 0.000384547 -0.001534505 15 1 -0.000100631 0.000148729 0.000142999 16 1 -0.000299239 0.000246237 0.000132919 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534505 RMS 0.000591796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001484017 RMS 0.000333123 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03667 0.00404 0.00675 0.00967 0.01290 Eigenvalues --- 0.01520 0.02260 0.02353 0.03207 0.03250 Eigenvalues --- 0.03619 0.03648 0.04441 0.04713 0.04942 Eigenvalues --- 0.05390 0.05390 0.05538 0.05634 0.05642 Eigenvalues --- 0.06174 0.06546 0.06639 0.09878 0.11966 Eigenvalues --- 0.12783 0.12882 0.14059 0.34867 0.34941 Eigenvalues --- 0.35254 0.35770 0.35823 0.35936 0.35959 Eigenvalues --- 0.36192 0.36269 0.36331 0.36624 0.44091 Eigenvalues --- 0.46375 0.50608 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A19 A6 1 -0.58688 0.58688 0.10100 -0.10100 -0.10085 A25 D36 D10 D41 D5 1 0.10085 -0.09754 -0.09754 -0.09747 -0.09747 RFO step: Lambda0=0.000000000D+00 Lambda=-1.05434923D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00508285 RMS(Int)= 0.00007546 Iteration 2 RMS(Cart)= 0.00005581 RMS(Int)= 0.00005483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005483 ClnCor: largest displacement from symmetrization is 1.89D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06078 0.00003 0.00000 0.00002 0.00002 2.06080 R2 2.65345 0.00148 0.00000 0.00624 0.00624 2.65969 R3 2.65348 0.00148 0.00000 0.00623 0.00623 2.65972 R4 2.05597 0.00020 0.00000 0.00119 0.00119 2.05716 R5 2.05862 0.00011 0.00000 0.00101 0.00101 2.05963 R6 3.75610 0.00006 0.00000 -0.04158 -0.04158 3.71451 R7 2.05862 0.00011 0.00000 0.00101 0.00101 2.05963 R8 2.05599 0.00020 0.00000 0.00119 0.00119 2.05717 R9 3.75610 0.00006 0.00000 -0.04158 -0.04158 3.71451 R10 2.06078 0.00003 0.00000 0.00002 0.00002 2.06080 R11 2.65348 0.00148 0.00000 0.00623 0.00623 2.65972 R12 2.65345 0.00148 0.00000 0.00624 0.00624 2.65969 R13 2.05599 0.00020 0.00000 0.00119 0.00119 2.05717 R14 2.05862 0.00011 0.00000 0.00101 0.00101 2.05963 R15 2.05862 0.00011 0.00000 0.00101 0.00101 2.05963 R16 2.05597 0.00020 0.00000 0.00119 0.00119 2.05716 A1 2.05437 0.00000 0.00000 -0.00133 -0.00136 2.05301 A2 2.05435 0.00000 0.00000 -0.00134 -0.00137 2.05298 A3 2.09700 -0.00003 0.00000 -0.00438 -0.00449 2.09251 A4 2.06203 -0.00003 0.00000 -0.00379 -0.00395 2.05808 A5 2.06966 -0.00006 0.00000 -0.00637 -0.00646 2.06320 A6 1.80225 0.00003 0.00000 0.00786 0.00788 1.81013 A7 1.96893 -0.00009 0.00000 -0.00651 -0.00665 1.96228 A8 1.69615 0.00016 0.00000 0.01149 0.01150 1.70765 A9 1.78055 0.00011 0.00000 0.00752 0.00754 1.78809 A10 2.06962 -0.00006 0.00000 -0.00633 -0.00642 2.06320 A11 2.06204 -0.00003 0.00000 -0.00380 -0.00396 2.05808 A12 1.80226 0.00003 0.00000 0.00782 0.00784 1.81009 A13 1.96889 -0.00009 0.00000 -0.00649 -0.00662 1.96227 A14 1.78050 0.00011 0.00000 0.00753 0.00755 1.78805 A15 1.69633 0.00016 0.00000 0.01142 0.01143 1.70776 A16 2.05435 0.00000 0.00000 -0.00134 -0.00137 2.05298 A17 2.05437 0.00000 0.00000 -0.00133 -0.00136 2.05301 A18 2.09700 -0.00003 0.00000 -0.00438 -0.00449 2.09251 A19 1.80226 0.00003 0.00000 0.00782 0.00784 1.81009 A20 1.69633 0.00016 0.00000 0.01142 0.01143 1.70776 A21 1.78050 0.00011 0.00000 0.00753 0.00755 1.78805 A22 2.06204 -0.00003 0.00000 -0.00380 -0.00396 2.05808 A23 2.06962 -0.00006 0.00000 -0.00633 -0.00642 2.06320 A24 1.96889 -0.00009 0.00000 -0.00649 -0.00662 1.96227 A25 1.80225 0.00003 0.00000 0.00786 0.00788 1.81013 A26 1.78055 0.00011 0.00000 0.00752 0.00754 1.78809 A27 1.69615 0.00016 0.00000 0.01149 0.01150 1.70765 A28 2.06966 -0.00006 0.00000 -0.00637 -0.00646 2.06320 A29 2.06203 -0.00003 0.00000 -0.00379 -0.00395 2.05808 A30 1.96893 -0.00009 0.00000 -0.00651 -0.00665 1.96228 D1 2.86637 -0.00017 0.00000 -0.01217 -0.01213 2.85424 D2 0.38120 0.00017 0.00000 0.01665 0.01660 0.39780 D3 -1.57079 0.00004 0.00000 0.00503 0.00503 -1.56576 D4 -0.69707 -0.00026 0.00000 -0.03067 -0.03061 -0.72769 D5 3.10093 0.00008 0.00000 -0.00185 -0.00188 3.09905 D6 1.14895 -0.00005 0.00000 -0.01347 -0.01346 1.13549 D7 -0.38111 -0.00016 0.00000 -0.01662 -0.01658 -0.39769 D8 -2.86616 0.00016 0.00000 0.01208 0.01204 -2.85412 D9 1.57079 -0.00004 0.00000 -0.00500 -0.00500 1.56579 D10 -3.10085 -0.00007 0.00000 0.00187 0.00190 -3.09895 D11 0.69729 0.00025 0.00000 0.03058 0.03052 0.72781 D12 -1.14895 0.00005 0.00000 0.01349 0.01348 -1.13547 D13 -0.94505 0.00000 0.00000 0.00230 0.00231 -0.94274 D14 1.17053 0.00003 0.00000 0.00453 0.00455 1.17508 D15 -3.10141 0.00001 0.00000 0.00289 0.00290 -3.09851 D16 1.17046 0.00003 0.00000 0.00458 0.00459 1.17505 D17 -2.99715 0.00006 0.00000 0.00681 0.00683 -2.99032 D18 -0.98590 0.00004 0.00000 0.00517 0.00518 -0.98072 D19 -3.10148 0.00001 0.00000 0.00293 0.00293 -3.09855 D20 -0.98590 0.00004 0.00000 0.00516 0.00517 -0.98073 D21 1.02535 0.00002 0.00000 0.00352 0.00352 1.02887 D22 0.94505 0.00000 0.00000 -0.00230 -0.00231 0.94274 D23 3.10148 -0.00001 0.00000 -0.00293 -0.00293 3.09855 D24 -1.17046 -0.00003 0.00000 -0.00458 -0.00459 -1.17505 D25 3.10141 -0.00001 0.00000 -0.00289 -0.00290 3.09851 D26 -1.02535 -0.00002 0.00000 -0.00352 -0.00352 -1.02887 D27 0.98590 -0.00004 0.00000 -0.00517 -0.00518 0.98072 D28 -1.17053 -0.00003 0.00000 -0.00453 -0.00455 -1.17508 D29 0.98590 -0.00004 0.00000 -0.00516 -0.00517 0.98073 D30 2.99715 -0.00006 0.00000 -0.00681 -0.00683 2.99032 D31 -1.57079 0.00004 0.00000 0.00500 0.00500 -1.56579 D32 2.86616 -0.00016 0.00000 -0.01208 -0.01204 2.85412 D33 0.38111 0.00016 0.00000 0.01662 0.01658 0.39769 D34 1.14895 -0.00005 0.00000 -0.01349 -0.01348 1.13547 D35 -0.69729 -0.00025 0.00000 -0.03058 -0.03052 -0.72781 D36 3.10085 0.00007 0.00000 -0.00187 -0.00190 3.09895 D37 1.57079 -0.00004 0.00000 -0.00503 -0.00503 1.56576 D38 -0.38120 -0.00017 0.00000 -0.01665 -0.01660 -0.39780 D39 -2.86637 0.00017 0.00000 0.01217 0.01213 -2.85424 D40 -1.14895 0.00005 0.00000 0.01347 0.01346 -1.13549 D41 -3.10093 -0.00008 0.00000 0.00185 0.00188 -3.09905 D42 0.69707 0.00026 0.00000 0.03067 0.03061 0.72769 Item Value Threshold Converged? Maximum Force 0.001484 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.018088 0.001800 NO RMS Displacement 0.005079 0.001200 NO Predicted change in Energy=-5.336515D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096049 -0.612222 -1.317011 2 1 0 -0.795719 -0.903706 -1.872926 3 6 0 0.515917 -1.453020 -0.269310 4 1 0 1.530274 -1.331294 0.106610 5 1 0 0.202084 -2.496583 -0.288847 6 6 0 0.437668 0.753052 -1.300546 7 1 0 0.064236 1.387356 -2.104356 8 1 0 1.446835 1.022310 -0.993703 9 6 0 -0.096049 0.612222 1.317011 10 1 0 0.795719 0.903706 1.872926 11 6 0 -0.437668 -0.753052 1.300546 12 1 0 -1.446835 -1.022310 0.993703 13 1 0 -0.064236 -1.387356 2.104356 14 6 0 -0.515917 1.453020 0.269310 15 1 0 -0.202084 2.496583 0.288847 16 1 0 -1.530274 1.331294 -0.106610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090529 0.000000 3 C 1.407447 2.143296 0.000000 4 H 2.144938 3.084094 1.088601 0.000000 5 H 2.149228 2.458084 1.089908 1.810628 0.000000 6 C 1.407462 2.143294 2.436457 2.741965 3.411622 7 H 2.149241 2.458058 3.411619 3.798512 4.289529 8 H 2.144958 3.084091 2.742008 2.599442 3.798531 9 C 2.911055 3.600455 2.675097 2.808425 3.511743 10 H 3.600455 4.453181 3.197127 2.941882 4.072792 11 C 2.675125 3.197159 1.965636 2.373319 2.444453 12 H 2.808570 2.942037 2.373417 3.121792 2.556824 13 H 3.511734 4.072807 2.444418 2.556677 2.651175 14 C 2.675097 3.197127 3.130472 3.459157 4.052953 15 H 3.511743 4.072792 4.052953 4.205581 5.042697 16 H 2.808425 2.941882 3.459157 4.062239 4.205581 6 7 8 9 10 6 C 0.000000 7 H 1.089909 0.000000 8 H 1.088609 1.810631 0.000000 9 C 2.675125 3.511734 2.808570 0.000000 10 H 3.197159 4.072807 2.942037 1.090529 0.000000 11 C 3.130534 4.052976 3.459312 1.407462 2.143294 12 H 3.459312 4.205686 4.062460 2.144958 3.084091 13 H 4.052976 5.042697 4.205686 2.149241 2.458058 14 C 1.965636 2.444418 2.373417 1.407447 2.143296 15 H 2.444453 2.651175 2.556824 2.149228 2.458084 16 H 2.373319 2.556677 3.121792 2.144938 3.084094 11 12 13 14 15 11 C 0.000000 12 H 1.088609 0.000000 13 H 1.089909 1.810631 0.000000 14 C 2.436457 2.742008 3.411619 0.000000 15 H 3.411622 3.798531 4.289529 1.089908 0.000000 16 H 2.741965 2.599442 3.798512 1.088601 1.810628 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.096049 -0.612222 -1.317011 2 1 0 -0.795719 -0.903706 -1.872926 3 6 0 0.515917 -1.453020 -0.269310 4 1 0 1.530274 -1.331294 0.106610 5 1 0 0.202084 -2.496583 -0.288847 6 6 0 0.437668 0.753052 -1.300546 7 1 0 0.064236 1.387356 -2.104356 8 1 0 1.446835 1.022310 -0.993703 9 6 0 -0.096049 0.612222 1.317011 10 1 0 0.795719 0.903706 1.872926 11 6 0 -0.437668 -0.753052 1.300546 12 1 0 -1.446835 -1.022310 0.993703 13 1 0 -0.064236 -1.387356 2.104356 14 6 0 -0.515917 1.453020 0.269310 15 1 0 -0.202084 2.496583 0.288847 16 1 0 -1.530274 1.331294 -0.106610 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5177211 4.0720663 2.4601913 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6670489367 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\TS_CHAIR_FREEZE_DERIVATIVE_631G_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000239 -0.000112 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.556925519 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0102 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 -0.000343191 0.000000748 0.000028806 2 1 0.000009907 -0.000019060 -0.000040739 3 6 0.000148619 -0.000267833 0.000082663 4 1 -0.000011725 0.000045701 0.000118172 5 1 -0.000051999 -0.000013076 0.000058703 6 6 0.000130869 0.000240895 -0.000155889 7 1 -0.000051945 0.000048277 0.000027836 8 1 -0.000011550 0.000057966 0.000110759 9 6 0.000343191 -0.000000748 -0.000028806 10 1 -0.000009907 0.000019060 0.000040739 11 6 -0.000130869 -0.000240895 0.000155889 12 1 0.000011550 -0.000057966 -0.000110759 13 1 0.000051945 -0.000048277 -0.000027836 14 6 -0.000148619 0.000267833 -0.000082663 15 1 0.000051999 0.000013076 -0.000058703 16 1 0.000011725 -0.000045701 -0.000118172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000343191 RMS 0.000123309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328565 RMS 0.000083852 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03665 0.00404 0.00703 0.00983 0.01290 Eigenvalues --- 0.01519 0.02259 0.02352 0.03204 0.03247 Eigenvalues --- 0.03613 0.03649 0.04436 0.04711 0.04940 Eigenvalues --- 0.05383 0.05385 0.05534 0.05630 0.05644 Eigenvalues --- 0.06239 0.06541 0.06635 0.09865 0.11934 Eigenvalues --- 0.12776 0.12854 0.14032 0.34866 0.34941 Eigenvalues --- 0.35247 0.35769 0.35823 0.35936 0.35958 Eigenvalues --- 0.36192 0.36269 0.36331 0.36621 0.44082 Eigenvalues --- 0.46373 0.50610 Eigenvectors required to have negative eigenvalues: R6 R9 A19 A12 A6 1 -0.58721 0.58721 0.10077 -0.10077 0.10062 A25 D10 D36 D41 D5 1 -0.10062 0.09685 0.09685 0.09677 0.09677 RFO step: Lambda0=0.000000000D+00 Lambda=-3.74803223D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093928 RMS(Int)= 0.00000076 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000059 ClnCor: largest displacement from symmetrization is 3.81D-12 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00002 0.00000 0.00001 0.00001 2.06081 R2 2.65969 0.00033 0.00000 0.00043 0.00043 2.66012 R3 2.65972 0.00033 0.00000 0.00043 0.00043 2.66015 R4 2.05716 0.00004 0.00000 0.00001 0.00001 2.05716 R5 2.05963 0.00003 0.00000 0.00002 0.00002 2.05964 R6 3.71451 -0.00015 0.00000 -0.00073 -0.00073 3.71379 R7 2.05963 0.00003 0.00000 0.00002 0.00002 2.05965 R8 2.05717 0.00003 0.00000 0.00000 0.00000 2.05718 R9 3.71451 -0.00015 0.00000 -0.00073 -0.00073 3.71379 R10 2.06080 0.00002 0.00000 0.00001 0.00001 2.06081 R11 2.65972 0.00033 0.00000 0.00043 0.00043 2.66015 R12 2.65969 0.00033 0.00000 0.00043 0.00043 2.66012 R13 2.05717 0.00003 0.00000 0.00000 0.00000 2.05718 R14 2.05963 0.00003 0.00000 0.00002 0.00002 2.05965 R15 2.05963 0.00003 0.00000 0.00002 0.00002 2.05964 R16 2.05716 0.00004 0.00000 0.00001 0.00001 2.05716 A1 2.05301 -0.00001 0.00000 0.00012 0.00012 2.05313 A2 2.05298 -0.00001 0.00000 0.00011 0.00011 2.05310 A3 2.09251 0.00004 0.00000 0.00057 0.00057 2.09308 A4 2.05808 0.00003 0.00000 0.00080 0.00080 2.05889 A5 2.06320 0.00004 0.00000 0.00042 0.00042 2.06362 A6 1.81013 -0.00003 0.00000 -0.00053 -0.00053 1.80960 A7 1.96228 0.00001 0.00000 0.00058 0.00058 1.96286 A8 1.70765 -0.00006 0.00000 -0.00140 -0.00140 1.70625 A9 1.78809 -0.00004 0.00000 -0.00086 -0.00086 1.78723 A10 2.06320 0.00004 0.00000 0.00042 0.00042 2.06362 A11 2.05808 0.00003 0.00000 0.00080 0.00080 2.05888 A12 1.81009 -0.00003 0.00000 -0.00052 -0.00052 1.80957 A13 1.96227 0.00001 0.00000 0.00058 0.00058 1.96285 A14 1.78805 -0.00004 0.00000 -0.00086 -0.00086 1.78718 A15 1.70776 -0.00006 0.00000 -0.00140 -0.00140 1.70636 A16 2.05298 -0.00001 0.00000 0.00011 0.00011 2.05310 A17 2.05301 -0.00001 0.00000 0.00012 0.00012 2.05313 A18 2.09251 0.00004 0.00000 0.00057 0.00057 2.09308 A19 1.81009 -0.00003 0.00000 -0.00052 -0.00052 1.80957 A20 1.70776 -0.00006 0.00000 -0.00140 -0.00140 1.70636 A21 1.78805 -0.00004 0.00000 -0.00086 -0.00086 1.78718 A22 2.05808 0.00003 0.00000 0.00080 0.00080 2.05888 A23 2.06320 0.00004 0.00000 0.00042 0.00042 2.06362 A24 1.96227 0.00001 0.00000 0.00058 0.00058 1.96285 A25 1.81013 -0.00003 0.00000 -0.00053 -0.00053 1.80960 A26 1.78809 -0.00004 0.00000 -0.00086 -0.00086 1.78723 A27 1.70765 -0.00006 0.00000 -0.00140 -0.00140 1.70625 A28 2.06320 0.00004 0.00000 0.00042 0.00042 2.06362 A29 2.05808 0.00003 0.00000 0.00080 0.00080 2.05889 A30 1.96228 0.00001 0.00000 0.00058 0.00058 1.96286 D1 2.85424 0.00005 0.00000 0.00047 0.00047 2.85472 D2 0.39780 -0.00007 0.00000 -0.00245 -0.00245 0.39535 D3 -1.56576 -0.00002 0.00000 -0.00122 -0.00122 -1.56698 D4 -0.72769 0.00011 0.00000 0.00245 0.00245 -0.72523 D5 3.09905 -0.00002 0.00000 -0.00046 -0.00046 3.09859 D6 1.13549 0.00003 0.00000 0.00076 0.00076 1.13625 D7 -0.39769 0.00007 0.00000 0.00244 0.00244 -0.39525 D8 -2.85412 -0.00005 0.00000 -0.00047 -0.00047 -2.85458 D9 1.56579 0.00002 0.00000 0.00122 0.00122 1.56700 D10 -3.09895 0.00002 0.00000 0.00046 0.00046 -3.09849 D11 0.72781 -0.00011 0.00000 -0.00245 -0.00245 0.72536 D12 -1.13547 -0.00003 0.00000 -0.00076 -0.00076 -1.13624 D13 -0.94274 0.00002 0.00000 0.00014 0.00014 -0.94260 D14 1.17508 0.00002 0.00000 0.00032 0.00032 1.17539 D15 -3.09851 0.00001 0.00000 0.00028 0.00028 -3.09824 D16 1.17505 0.00002 0.00000 0.00032 0.00032 1.17537 D17 -2.99032 0.00002 0.00000 0.00050 0.00050 -2.98982 D18 -0.98072 0.00001 0.00000 0.00045 0.00045 -0.98026 D19 -3.09855 0.00001 0.00000 0.00028 0.00028 -3.09827 D20 -0.98073 0.00001 0.00000 0.00046 0.00046 -0.98028 D21 1.02887 -0.00001 0.00000 0.00041 0.00041 1.02928 D22 0.94274 -0.00002 0.00000 -0.00014 -0.00014 0.94260 D23 3.09855 -0.00001 0.00000 -0.00028 -0.00028 3.09827 D24 -1.17505 -0.00002 0.00000 -0.00032 -0.00032 -1.17537 D25 3.09851 -0.00001 0.00000 -0.00028 -0.00028 3.09824 D26 -1.02887 0.00001 0.00000 -0.00041 -0.00041 -1.02928 D27 0.98072 -0.00001 0.00000 -0.00045 -0.00045 0.98026 D28 -1.17508 -0.00002 0.00000 -0.00032 -0.00032 -1.17539 D29 0.98073 -0.00001 0.00000 -0.00046 -0.00046 0.98028 D30 2.99032 -0.00002 0.00000 -0.00050 -0.00050 2.98982 D31 -1.56579 -0.00002 0.00000 -0.00122 -0.00122 -1.56700 D32 2.85412 0.00005 0.00000 0.00047 0.00047 2.85458 D33 0.39769 -0.00007 0.00000 -0.00244 -0.00244 0.39525 D34 1.13547 0.00003 0.00000 0.00076 0.00076 1.13624 D35 -0.72781 0.00011 0.00000 0.00245 0.00245 -0.72536 D36 3.09895 -0.00002 0.00000 -0.00046 -0.00046 3.09849 D37 1.56576 0.00002 0.00000 0.00122 0.00122 1.56698 D38 -0.39780 0.00007 0.00000 0.00245 0.00245 -0.39535 D39 -2.85424 -0.00005 0.00000 -0.00047 -0.00047 -2.85472 D40 -1.13549 -0.00003 0.00000 -0.00076 -0.00076 -1.13625 D41 -3.09905 0.00002 0.00000 0.00046 0.00046 -3.09859 D42 0.72769 -0.00011 0.00000 -0.00245 -0.00245 0.72523 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.003032 0.001800 NO RMS Displacement 0.000939 0.001200 YES Predicted change in Energy=-1.873890D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095412 -0.611947 -1.316371 2 1 0 -0.795890 -0.903699 -1.872899 3 6 0 0.515757 -1.453334 -0.269029 4 1 0 1.529592 -1.331322 0.108214 5 1 0 0.201179 -2.496696 -0.287899 6 6 0 0.437478 0.753457 -1.300596 7 1 0 0.063299 1.388100 -2.103803 8 1 0 1.446106 1.023511 -0.992673 9 6 0 -0.095412 0.611947 1.316371 10 1 0 0.795890 0.903699 1.872899 11 6 0 -0.437478 -0.753457 1.300596 12 1 0 -1.446106 -1.023511 0.992673 13 1 0 -0.063299 -1.388100 2.103803 14 6 0 -0.515757 1.453334 0.269029 15 1 0 -0.201179 2.496696 0.287899 16 1 0 -1.529592 1.331322 -0.108214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090533 0.000000 3 C 1.407675 2.143575 0.000000 4 H 2.145650 3.084726 1.088604 0.000000 5 H 2.149702 2.458456 1.089917 1.810989 0.000000 6 C 1.407689 2.143570 2.437250 2.742948 3.412461 7 H 2.149714 2.458427 3.412457 3.799775 4.290473 8 H 2.145665 3.084717 2.742986 2.600800 3.799790 9 C 2.909581 3.599902 2.674399 2.806524 3.510742 10 H 3.599902 4.453251 3.197176 2.940705 4.072519 11 C 2.674419 3.197202 1.965250 2.371722 2.443375 12 H 2.806661 2.940857 2.371824 3.119582 2.554151 13 H 3.510726 4.072529 2.443337 2.553997 2.649373 14 C 2.674399 3.197176 3.130855 3.458847 4.053012 15 H 3.510742 4.072519 4.053012 4.204946 5.042558 16 H 2.806524 2.940705 3.458847 4.061418 4.204946 6 7 8 9 10 6 C 0.000000 7 H 1.089918 0.000000 8 H 1.088612 1.810991 0.000000 9 C 2.674419 3.510726 2.806661 0.000000 10 H 3.197202 4.072529 2.940857 1.090533 0.000000 11 C 3.130901 4.053021 3.458987 1.407689 2.143570 12 H 3.458987 4.205037 4.061624 2.145665 3.084717 13 H 4.053021 5.042546 4.205037 2.149714 2.458427 14 C 1.965250 2.443337 2.371824 1.407675 2.143575 15 H 2.443375 2.649373 2.554151 2.149702 2.458456 16 H 2.371722 2.553997 3.119582 2.145650 3.084726 11 12 13 14 15 11 C 0.000000 12 H 1.088612 0.000000 13 H 1.089918 1.810991 0.000000 14 C 2.437250 2.742986 3.412457 0.000000 15 H 3.412461 3.799790 4.290473 1.089917 0.000000 16 H 2.742948 2.600800 3.799775 1.088604 1.810989 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095412 -0.611947 -1.316371 2 1 0 -0.795890 -0.903699 -1.872899 3 6 0 0.515757 -1.453334 -0.269029 4 1 0 1.529592 -1.331322 0.108214 5 1 0 0.201179 -2.496696 -0.287899 6 6 0 0.437478 0.753457 -1.300596 7 1 0 0.063299 1.388100 -2.103803 8 1 0 1.446106 1.023511 -0.992673 9 6 0 -0.095412 0.611947 1.316371 10 1 0 0.795890 0.903699 1.872899 11 6 0 -0.437478 -0.753457 1.300596 12 1 0 -1.446106 -1.023511 0.992673 13 1 0 -0.063299 -1.388100 2.103803 14 6 0 -0.515757 1.453334 0.269029 15 1 0 -0.201179 2.496696 0.287899 16 1 0 -1.529592 1.331322 -0.108214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151784 4.0751167 2.4605820 Standard basis: 6-31G(d) (6D, 7F) There are 55 symmetry adapted cartesian basis functions of AG symmetry. There are 55 symmetry adapted cartesian basis functions of AU symmetry. There are 55 symmetry adapted basis functions of AG symmetry. There are 55 symmetry adapted basis functions of AU symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6710249661 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 3.13D-03 NBF= 55 55 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 55 55 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jc6613\Desktop\Year 3 Labs\1C\Cope Transition State\TS_CHAIR_FREEZE_DERIVATIVE_631G_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000063 0.000029 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=28029734. 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(RB3LYP) = -234.556927021 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0102 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 -0.000007164 -0.000035022 -0.000072741 2 1 0.000006243 -0.000001119 -0.000001354 3 6 0.000027055 -0.000017134 0.000028965 4 1 0.000013951 -0.000007305 -0.000030203 5 1 0.000007974 -0.000000938 -0.000012426 6 6 0.000026473 0.000033032 0.000003796 7 1 0.000010428 -0.000010466 -0.000010187 8 1 0.000015364 -0.000019775 -0.000025408 9 6 0.000007164 0.000035022 0.000072741 10 1 -0.000006243 0.000001119 0.000001354 11 6 -0.000026473 -0.000033032 -0.000003796 12 1 -0.000015364 0.000019775 0.000025408 13 1 -0.000010428 0.000010466 0.000010187 14 6 -0.000027055 0.000017134 -0.000028965 15 1 -0.000007974 0.000000938 0.000012426 16 1 -0.000013951 0.000007305 0.000030203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072741 RMS 0.000023502 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082465 RMS 0.000017402 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03665 0.00400 0.00404 0.00913 0.01290 Eigenvalues --- 0.01491 0.02259 0.02352 0.03204 0.03248 Eigenvalues --- 0.03614 0.03653 0.04436 0.04714 0.04940 Eigenvalues --- 0.05384 0.05385 0.05534 0.05631 0.05658 Eigenvalues --- 0.06541 0.06635 0.08263 0.09867 0.11938 Eigenvalues --- 0.12857 0.12943 0.14034 0.34866 0.34943 Eigenvalues --- 0.35248 0.35769 0.35823 0.35938 0.35958 Eigenvalues --- 0.36192 0.36269 0.36332 0.36621 0.44083 Eigenvalues --- 0.46374 0.50546 Eigenvectors required to have negative eigenvalues: R6 R9 A19 A12 A6 1 -0.58722 0.58722 0.10075 -0.10075 0.10060 A25 D36 D10 D5 D41 1 -0.10060 0.09690 0.09690 0.09682 0.09682 RFO step: Lambda0=0.000000000D+00 Lambda=-4.17309858D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00064905 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 1.88D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06081 0.00000 0.00000 -0.00002 -0.00002 2.06079 R2 2.66012 0.00003 0.00000 -0.00013 -0.00013 2.65999 R3 2.66015 0.00003 0.00000 -0.00013 -0.00013 2.66001 R4 2.05716 0.00000 0.00000 -0.00003 -0.00003 2.05713 R5 2.05964 0.00000 0.00000 -0.00004 -0.00004 2.05961 R6 3.71379 0.00008 0.00000 0.00369 0.00369 3.71747 R7 2.05965 0.00000 0.00000 -0.00004 -0.00004 2.05961 R8 2.05718 0.00000 0.00000 -0.00003 -0.00003 2.05715 R9 3.71379 0.00008 0.00000 0.00369 0.00369 3.71747 R10 2.06081 0.00000 0.00000 -0.00002 -0.00002 2.06079 R11 2.66015 0.00003 0.00000 -0.00013 -0.00013 2.66001 R12 2.66012 0.00003 0.00000 -0.00013 -0.00013 2.65999 R13 2.05718 0.00000 0.00000 -0.00003 -0.00003 2.05715 R14 2.05965 0.00000 0.00000 -0.00004 -0.00004 2.05961 R15 2.05964 0.00000 0.00000 -0.00004 -0.00004 2.05961 R16 2.05716 0.00000 0.00000 -0.00003 -0.00003 2.05713 A1 2.05313 0.00000 0.00000 0.00015 0.00015 2.05327 A2 2.05310 0.00000 0.00000 0.00015 0.00015 2.05324 A3 2.09308 -0.00001 0.00000 0.00018 0.00018 2.09326 A4 2.05889 -0.00001 0.00000 0.00006 0.00006 2.05895 A5 2.06362 -0.00001 0.00000 0.00013 0.00013 2.06375 A6 1.80960 0.00000 0.00000 -0.00039 -0.00039 1.80921 A7 1.96286 0.00000 0.00000 0.00030 0.00030 1.96316 A8 1.70625 0.00002 0.00000 -0.00021 -0.00021 1.70604 A9 1.78723 0.00001 0.00000 -0.00015 -0.00015 1.78708 A10 2.06362 -0.00001 0.00000 0.00013 0.00013 2.06374 A11 2.05888 -0.00001 0.00000 0.00006 0.00006 2.05894 A12 1.80957 0.00000 0.00000 -0.00039 -0.00039 1.80919 A13 1.96285 0.00000 0.00000 0.00030 0.00030 1.96315 A14 1.78718 0.00001 0.00000 -0.00015 -0.00015 1.78703 A15 1.70636 0.00002 0.00000 -0.00022 -0.00022 1.70614 A16 2.05310 0.00000 0.00000 0.00015 0.00015 2.05324 A17 2.05313 0.00000 0.00000 0.00015 0.00015 2.05327 A18 2.09308 -0.00001 0.00000 0.00018 0.00018 2.09326 A19 1.80957 0.00000 0.00000 -0.00039 -0.00039 1.80919 A20 1.70636 0.00002 0.00000 -0.00022 -0.00022 1.70614 A21 1.78718 0.00001 0.00000 -0.00015 -0.00015 1.78703 A22 2.05888 -0.00001 0.00000 0.00006 0.00006 2.05894 A23 2.06362 -0.00001 0.00000 0.00013 0.00013 2.06374 A24 1.96285 0.00000 0.00000 0.00030 0.00030 1.96315 A25 1.80960 0.00000 0.00000 -0.00039 -0.00039 1.80921 A26 1.78723 0.00001 0.00000 -0.00015 -0.00015 1.78708 A27 1.70625 0.00002 0.00000 -0.00021 -0.00021 1.70604 A28 2.06362 -0.00001 0.00000 0.00013 0.00013 2.06375 A29 2.05889 -0.00001 0.00000 0.00006 0.00006 2.05895 A30 1.96286 0.00000 0.00000 0.00030 0.00030 1.96316 D1 2.85472 -0.00002 0.00000 -0.00006 -0.00006 2.85466 D2 0.39535 0.00001 0.00000 -0.00092 -0.00092 0.39443 D3 -1.56698 0.00000 0.00000 -0.00053 -0.00053 -1.56751 D4 -0.72523 -0.00003 0.00000 0.00116 0.00116 -0.72408 D5 3.09859 0.00001 0.00000 0.00030 0.00030 3.09888 D6 1.13625 0.00000 0.00000 0.00068 0.00068 1.13694 D7 -0.39525 -0.00001 0.00000 0.00091 0.00091 -0.39434 D8 -2.85458 0.00002 0.00000 0.00005 0.00005 -2.85454 D9 1.56700 0.00000 0.00000 0.00053 0.00053 1.56753 D10 -3.09849 -0.00001 0.00000 -0.00030 -0.00030 -3.09879 D11 0.72536 0.00002 0.00000 -0.00117 -0.00117 0.72420 D12 -1.13624 0.00000 0.00000 -0.00069 -0.00069 -1.13692 D13 -0.94260 -0.00001 0.00000 -0.00016 -0.00016 -0.94276 D14 1.17539 -0.00001 0.00000 -0.00029 -0.00029 1.17510 D15 -3.09824 0.00000 0.00000 -0.00008 -0.00008 -3.09831 D16 1.17537 -0.00001 0.00000 -0.00029 -0.00029 1.17508 D17 -2.98982 -0.00001 0.00000 -0.00042 -0.00042 -2.99024 D18 -0.98026 0.00000 0.00000 -0.00020 -0.00020 -0.98047 D19 -3.09827 0.00000 0.00000 -0.00007 -0.00007 -3.09834 D20 -0.98028 0.00000 0.00000 -0.00020 -0.00020 -0.98048 D21 1.02928 0.00001 0.00000 0.00001 0.00001 1.02929 D22 0.94260 0.00001 0.00000 0.00016 0.00016 0.94276 D23 3.09827 0.00000 0.00000 0.00007 0.00007 3.09834 D24 -1.17537 0.00001 0.00000 0.00029 0.00029 -1.17508 D25 3.09824 0.00000 0.00000 0.00008 0.00008 3.09831 D26 -1.02928 -0.00001 0.00000 -0.00001 -0.00001 -1.02929 D27 0.98026 0.00000 0.00000 0.00020 0.00020 0.98047 D28 -1.17539 0.00001 0.00000 0.00029 0.00029 -1.17510 D29 0.98028 0.00000 0.00000 0.00020 0.00020 0.98048 D30 2.98982 0.00001 0.00000 0.00042 0.00042 2.99024 D31 -1.56700 0.00000 0.00000 -0.00053 -0.00053 -1.56753 D32 2.85458 -0.00002 0.00000 -0.00005 -0.00005 2.85454 D33 0.39525 0.00001 0.00000 -0.00091 -0.00091 0.39434 D34 1.13624 0.00000 0.00000 0.00069 0.00069 1.13692 D35 -0.72536 -0.00002 0.00000 0.00117 0.00117 -0.72420 D36 3.09849 0.00001 0.00000 0.00030 0.00030 3.09879 D37 1.56698 0.00000 0.00000 0.00053 0.00053 1.56751 D38 -0.39535 -0.00001 0.00000 0.00092 0.00092 -0.39443 D39 -2.85472 0.00002 0.00000 0.00006 0.00006 -2.85466 D40 -1.13625 0.00000 0.00000 -0.00068 -0.00068 -1.13694 D41 -3.09859 -0.00001 0.00000 -0.00030 -0.00030 -3.09888 D42 0.72523 0.00003 0.00000 -0.00116 -0.00116 0.72408 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000649 0.001200 YES Predicted change in Energy=-2.086583D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4077 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4077 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0886 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0899 -DE/DX = 0.0 ! ! R6 R(3,11) 1.9653 -DE/DX = 0.0001 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9653 -DE/DX = 0.0001 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4077 -DE/DX = 0.0 ! ! R12 R(9,14) 1.4077 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0886 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0899 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.6354 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6338 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9247 -DE/DX = 0.0 ! ! A4 A(1,3,4) 117.9655 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.2367 -DE/DX = 0.0 ! ! A6 A(1,3,11) 103.6826 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.4636 -DE/DX = 0.0 ! ! A8 A(4,3,11) 97.7608 -DE/DX = 0.0 ! ! A9 A(5,3,11) 102.4006 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.2365 -DE/DX = 0.0 ! ! A11 A(1,6,8) 117.9651 -DE/DX = 0.0 ! ! A12 A(1,6,14) 103.6809 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.463 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.398 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7671 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6338 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.6354 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9247 -DE/DX = 0.0 ! ! A19 A(3,11,9) 103.6809 -DE/DX = 0.0 ! ! A20 A(3,11,12) 97.7671 -DE/DX = 0.0 ! ! A21 A(3,11,13) 102.398 -DE/DX = 0.0 ! ! A22 A(9,11,12) 117.9651 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.2365 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.463 -DE/DX = 0.0 ! ! A25 A(6,14,9) 103.6826 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.4006 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7608 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.2367 -DE/DX = 0.0 ! ! A29 A(9,14,16) 117.9655 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4636 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 163.5632 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 22.6519 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -89.7815 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -41.5529 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 177.5359 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 65.1025 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -22.6462 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -163.5556 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 89.7827 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) -177.5306 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) 41.5601 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -65.1016 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.0071 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) 67.3451 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) -177.5158 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) 67.3437 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) -171.304 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.165 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) -177.5179 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.1657 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) 58.9734 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.0071 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) 177.5179 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) -67.3437 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) 177.5158 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.9734 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.165 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) -67.3451 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1657 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.304 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -89.7827 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 163.5556 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 22.6462 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 65.1016 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -41.5601 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 177.5306 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 89.7815 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -22.6519 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -163.5632 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -65.1025 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -177.5359 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 41.5529 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095412 -0.611947 -1.316371 2 1 0 -0.795890 -0.903699 -1.872899 3 6 0 0.515757 -1.453334 -0.269029 4 1 0 1.529592 -1.331322 0.108214 5 1 0 0.201179 -2.496696 -0.287899 6 6 0 0.437478 0.753457 -1.300596 7 1 0 0.063299 1.388100 -2.103803 8 1 0 1.446106 1.023511 -0.992673 9 6 0 -0.095412 0.611947 1.316371 10 1 0 0.795890 0.903699 1.872899 11 6 0 -0.437478 -0.753457 1.300596 12 1 0 -1.446106 -1.023511 0.992673 13 1 0 -0.063299 -1.388100 2.103803 14 6 0 -0.515757 1.453334 0.269029 15 1 0 -0.201179 2.496696 0.287899 16 1 0 -1.529592 1.331322 -0.108214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090533 0.000000 3 C 1.407675 2.143575 0.000000 4 H 2.145650 3.084726 1.088604 0.000000 5 H 2.149702 2.458456 1.089917 1.810989 0.000000 6 C 1.407689 2.143570 2.437250 2.742948 3.412461 7 H 2.149714 2.458427 3.412457 3.799775 4.290473 8 H 2.145665 3.084717 2.742986 2.600800 3.799790 9 C 2.909581 3.599902 2.674399 2.806524 3.510742 10 H 3.599902 4.453251 3.197176 2.940705 4.072519 11 C 2.674419 3.197202 1.965250 2.371722 2.443375 12 H 2.806661 2.940857 2.371824 3.119582 2.554151 13 H 3.510726 4.072529 2.443337 2.553997 2.649373 14 C 2.674399 3.197176 3.130855 3.458847 4.053012 15 H 3.510742 4.072519 4.053012 4.204946 5.042558 16 H 2.806524 2.940705 3.458847 4.061418 4.204946 6 7 8 9 10 6 C 0.000000 7 H 1.089918 0.000000 8 H 1.088612 1.810991 0.000000 9 C 2.674419 3.510726 2.806661 0.000000 10 H 3.197202 4.072529 2.940857 1.090533 0.000000 11 C 3.130901 4.053021 3.458987 1.407689 2.143570 12 H 3.458987 4.205037 4.061624 2.145665 3.084717 13 H 4.053021 5.042546 4.205037 2.149714 2.458427 14 C 1.965250 2.443337 2.371824 1.407675 2.143575 15 H 2.443375 2.649373 2.554151 2.149702 2.458456 16 H 2.371722 2.553997 3.119582 2.145650 3.084726 11 12 13 14 15 11 C 0.000000 12 H 1.088612 0.000000 13 H 1.089918 1.810991 0.000000 14 C 2.437250 2.742986 3.412457 0.000000 15 H 3.412461 3.799790 4.290473 1.089917 0.000000 16 H 2.742948 2.600800 3.799775 1.088604 1.810989 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.095412 -0.611947 -1.316371 2 1 0 -0.795890 -0.903699 -1.872899 3 6 0 0.515757 -1.453334 -0.269029 4 1 0 1.529592 -1.331322 0.108214 5 1 0 0.201179 -2.496696 -0.287899 6 6 0 0.437478 0.753457 -1.300596 7 1 0 0.063299 1.388100 -2.103803 8 1 0 1.446106 1.023511 -0.992673 9 6 0 -0.095412 0.611947 1.316371 10 1 0 0.795890 0.903699 1.872899 11 6 0 -0.437478 -0.753457 1.300596 12 1 0 -1.446106 -1.023511 0.992673 13 1 0 -0.063299 -1.388100 2.103803 14 6 0 -0.515757 1.453334 0.269029 15 1 0 -0.201179 2.496696 0.287899 16 1 0 -1.529592 1.331322 -0.108214 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5151784 4.0751167 2.4605820 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.18657 -10.18657 -10.18656 -10.18655 -10.16935 Alpha occ. eigenvalues -- -10.16935 -0.80666 -0.74806 -0.69961 -0.62948 Alpha occ. eigenvalues -- -0.55630 -0.54151 -0.46975 -0.44885 -0.43228 Alpha occ. eigenvalues -- -0.40019 -0.37176 -0.36435 -0.35744 -0.34727 Alpha occ. eigenvalues -- -0.33441 -0.26451 -0.19329 Alpha virt. eigenvalues -- -0.01152 0.06416 0.10945 0.11174 0.13030 Alpha virt. eigenvalues -- 0.14674 0.15220 0.15431 0.18920 0.19153 Alpha virt. eigenvalues -- 0.19787 0.19913 0.22335 0.30408 0.31675 Alpha virt. eigenvalues -- 0.35218 0.35266 0.50265 0.51152 0.51631 Alpha virt. eigenvalues -- 0.52419 0.57510 0.57637 0.60942 0.62532 Alpha virt. eigenvalues -- 0.63402 0.64885 0.66898 0.74386 0.74774 Alpha virt. eigenvalues -- 0.79540 0.80620 0.81017 0.83899 0.85951 Alpha virt. eigenvalues -- 0.86115 0.87832 0.90608 0.93807 0.94152 Alpha virt. eigenvalues -- 0.94197 0.96045 0.97662 1.04763 1.16482 Alpha virt. eigenvalues -- 1.18024 1.22308 1.24588 1.37572 1.39585 Alpha virt. eigenvalues -- 1.40569 1.52899 1.56428 1.58494 1.71441 Alpha virt. eigenvalues -- 1.73375 1.74577 1.80079 1.80961 1.89207 Alpha virt. eigenvalues -- 1.95265 2.01545 2.04014 2.08554 2.08577 Alpha virt. eigenvalues -- 2.09203 2.24185 2.24529 2.26501 2.27453 Alpha virt. eigenvalues -- 2.28792 2.29556 2.31049 2.47256 2.51604 Alpha virt. eigenvalues -- 2.58690 2.59444 2.76209 2.79135 2.81274 Alpha virt. eigenvalues -- 2.84655 4.14436 4.25247 4.26653 4.42233 Alpha virt. eigenvalues -- 4.42315 4.50723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.832565 0.377881 0.552694 -0.033052 -0.028104 0.552688 2 H 0.377881 0.616903 -0.053262 0.005616 -0.007274 -0.053263 3 C 0.552694 -0.053262 5.092211 0.375441 0.359532 -0.047650 4 H -0.033052 0.005616 0.375441 0.575685 -0.041730 -0.008030 5 H -0.028104 -0.007274 0.359532 -0.041730 0.577472 0.005481 6 C 0.552688 -0.053263 -0.047650 -0.008030 0.005481 5.092236 7 H -0.028105 -0.007274 0.005481 -0.000122 -0.000204 0.359531 8 H -0.033050 0.005616 -0.008031 0.004796 -0.000122 0.375440 9 C -0.055433 -0.000550 -0.040212 -0.007714 0.002188 -0.040212 10 H -0.000550 0.000027 -0.001121 0.001527 -0.000049 -0.001121 11 C -0.040212 -0.001121 0.149147 -0.023553 -0.009446 -0.021675 12 H -0.007713 0.001527 -0.023546 0.002427 -0.002106 -0.000151 13 H 0.002189 -0.000049 -0.009446 -0.002107 -0.000794 0.000566 14 C -0.040212 -0.001121 -0.021674 -0.000151 0.000566 0.149147 15 H 0.002188 -0.000049 0.000566 -0.000044 -0.000002 -0.009446 16 H -0.007714 0.001527 -0.000151 0.000066 -0.000044 -0.023553 7 8 9 10 11 12 1 C -0.028105 -0.033050 -0.055433 -0.000550 -0.040212 -0.007713 2 H -0.007274 0.005616 -0.000550 0.000027 -0.001121 0.001527 3 C 0.005481 -0.008031 -0.040212 -0.001121 0.149147 -0.023546 4 H -0.000122 0.004796 -0.007714 0.001527 -0.023553 0.002427 5 H -0.000204 -0.000122 0.002188 -0.000049 -0.009446 -0.002106 6 C 0.359531 0.375440 -0.040212 -0.001121 -0.021675 -0.000151 7 H 0.577476 -0.041731 0.002189 -0.000049 0.000566 -0.000044 8 H -0.041731 0.575679 -0.007713 0.001527 -0.000151 0.000066 9 C 0.002189 -0.007713 4.832565 0.377881 0.552688 -0.033050 10 H -0.000049 0.001527 0.377881 0.616903 -0.053263 0.005616 11 C 0.000566 -0.000151 0.552688 -0.053263 5.092236 0.375440 12 H -0.000044 0.000066 -0.033050 0.005616 0.375440 0.575679 13 H -0.000002 -0.000044 -0.028105 -0.007274 0.359531 -0.041731 14 C -0.009446 -0.023546 0.552694 -0.053262 -0.047650 -0.008031 15 H -0.000794 -0.002106 -0.028104 -0.007274 0.005481 -0.000122 16 H -0.002107 0.002427 -0.033052 0.005616 -0.008030 0.004796 13 14 15 16 1 C 0.002189 -0.040212 0.002188 -0.007714 2 H -0.000049 -0.001121 -0.000049 0.001527 3 C -0.009446 -0.021674 0.000566 -0.000151 4 H -0.002107 -0.000151 -0.000044 0.000066 5 H -0.000794 0.000566 -0.000002 -0.000044 6 C 0.000566 0.149147 -0.009446 -0.023553 7 H -0.000002 -0.009446 -0.000794 -0.002107 8 H -0.000044 -0.023546 -0.002106 0.002427 9 C -0.028105 0.552694 -0.028104 -0.033052 10 H -0.007274 -0.053262 -0.007274 0.005616 11 C 0.359531 -0.047650 0.005481 -0.008030 12 H -0.041731 -0.008031 -0.000122 0.004796 13 H 0.577476 0.005481 -0.000204 -0.000122 14 C 0.005481 5.092211 0.359532 0.375441 15 H -0.000204 0.359532 0.577472 -0.041730 16 H -0.000122 0.375441 -0.041730 0.575685 Mulliken charges: 1 1 C -0.046058 2 H 0.114866 3 C -0.329980 4 H 0.150947 5 H 0.144635 6 C -0.329990 7 H 0.144634 8 H 0.150945 9 C -0.046058 10 H 0.114866 11 C -0.329990 12 H 0.150945 13 H 0.144634 14 C -0.329980 15 H 0.144635 16 H 0.150947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068808 3 C -0.034398 6 C -0.034410 9 C 0.068808 11 C -0.034410 14 C -0.034398 Electronic spatial extent (au): = 570.8268 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= -37.5288 YY= -36.4736 ZZ= -40.3015 XY= 1.1656 XZ= 2.6467 YZ= -2.1448 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5725 YY= 1.6277 ZZ= -2.2002 XY= 1.1656 XZ= 2.6467 YZ= -2.1448 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= -108.5160 YYYY= -319.6718 ZZZZ= -347.8200 XXXY= 17.4636 XXXZ= 28.6067 YYYX= 19.2867 YYYZ= -2.3085 ZZZX= 39.2587 ZZZY= -10.3242 XXYY= -75.1311 XXZZ= -78.3112 YYZZ= -112.0222 XXYZ= -1.4868 YYXZ= 12.2362 ZZXY= 9.2017 N-N= 2.306710249661D+02 E-N=-1.003477006800D+03 KE= 2.321963028929D+02 Symmetry AG KE= 1.145627400812D+02 Symmetry AU KE= 1.176335628117D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RB3LYP|6-31G(d)|C6H10|JC6613|20-Oct -2015|0||# opt=(calcfc,ts,modredundant,noeigen) b3lyp/6-31g(d) geom=co nnectivity integral=grid=ultrafine||Title Card Required||0,1|C,0.09541 21319,-0.6119471666,-1.3163709686|H,-0.7958901177,-0.9036989217,-1.872 8985087|C,0.5157574764,-1.4533343464,-0.269029099|H,1.5295915641,-1.33 13220024,0.1082141719|H,0.2011787221,-2.4966956717,-0.2878992191|C,0.4 374778316,0.7534573533,-1.3005963219|H,0.0632993945,1.3880997668,-2.10 38034026|H,1.446105739,1.0235109957,-0.9926734966|C,-0.0954121319,0.61 19471666,1.3163709686|H,0.7958901177,0.9036989217,1.8728985087|C,-0.43 74778316,-0.7534573533,1.3005963219|H,-1.446105739,-1.0235109957,0.992 6734966|H,-0.0632993945,-1.3880997668,2.1038034026|C,-0.5157574764,1.4 533343464,0.269029099|H,-0.2011787221,2.4966956717,0.2878992191|H,-1.5 295915641,1.3313220024,-0.1082141719||Version=EM64W-G09RevD.01|State=1 -AG|HF=-234.556927|RMSD=6.625e-009|RMSF=2.350e-005|Dipole=0.,0.,0.|Qua drupole=0.4256445,1.2101556,-1.6358001,0.8665743,1.9677562,-1.5945761| PG=CI [X(C6H10)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 2 minutes 30.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 20 15:40:54 2015.