Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6584. 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 22-Oct-2013 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&F REQ.chk Default route: MaxDisk=10GB --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.2695 -0.39199 1.87854 H 2.26923 0.68359 1.87915 H 0.982 -2.11328 1.8791 H 0.12051 -0.49353 1.87947 C 1.04244 -1.04111 1.87888 C 3.49769 -1.04075 1.8791 H 4.41947 -0.49259 1.87919 H 3.55971 -2.11308 1.87831 C 2.36344 -3.18672 0.30263 H 2.44466 -4.22089 0.58681 H 3.51623 -1.42182 -0.11774 H 4.49627 -2.90617 0.33173 C 3.53677 -2.45809 0.1632 C 1.09123 -2.66707 0.10069 H 0.21435 -3.27255 0.22172 H 0.94876 -1.64132 -0.18439 Add virtual bond connecting atoms C13 and H8 Dist= 3.31D+00. Add virtual bond connecting atoms C14 and H3 Dist= 3.53D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3882 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.389 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.0739 calculate D2E/DX2 analytically ! ! R5 R(3,14) 1.8658 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0723 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0725 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0741 calculate D2E/DX2 analytically ! ! R9 R(8,13) 1.7496 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0756 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.3882 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.389 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0739 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.0723 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0725 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0741 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 117.8648 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.8585 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 124.2767 calculate D2E/DX2 analytically ! ! A4 A(5,3,14) 107.0286 calculate D2E/DX2 analytically ! ! A5 A(1,5,3) 121.1051 calculate D2E/DX2 analytically ! ! A6 A(1,5,4) 121.4129 calculate D2E/DX2 analytically ! ! A7 A(3,5,4) 117.482 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 121.4168 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 121.1541 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 117.4291 calculate D2E/DX2 analytically ! ! A11 A(6,8,13) 101.3514 calculate D2E/DX2 analytically ! ! A12 A(10,9,13) 117.8648 calculate D2E/DX2 analytically ! ! A13 A(10,9,14) 117.8585 calculate D2E/DX2 analytically ! ! A14 A(13,9,14) 124.2767 calculate D2E/DX2 analytically ! ! A15 A(8,13,9) 90.9237 calculate D2E/DX2 analytically ! ! A16 A(8,13,11) 93.8078 calculate D2E/DX2 analytically ! ! A17 A(8,13,12) 85.216 calculate D2E/DX2 analytically ! ! A18 A(9,13,11) 121.1051 calculate D2E/DX2 analytically ! ! A19 A(9,13,12) 121.4129 calculate D2E/DX2 analytically ! ! A20 A(11,13,12) 117.482 calculate D2E/DX2 analytically ! ! A21 A(3,14,9) 91.4947 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 90.6958 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 87.8086 calculate D2E/DX2 analytically ! ! A24 A(9,14,15) 121.4168 calculate D2E/DX2 analytically ! ! A25 A(9,14,16) 121.1541 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 117.4291 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) -179.951 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,4) 0.0152 calculate D2E/DX2 analytically ! ! D3 D(6,1,5,3) -0.032 calculate D2E/DX2 analytically ! ! D4 D(6,1,5,4) 179.9342 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) -0.0573 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) -179.9858 calculate D2E/DX2 analytically ! ! D7 D(5,1,6,7) -179.9763 calculate D2E/DX2 analytically ! ! D8 D(5,1,6,8) 0.0952 calculate D2E/DX2 analytically ! ! D9 D(14,3,5,1) -85.4831 calculate D2E/DX2 analytically ! ! D10 D(14,3,5,4) 94.5494 calculate D2E/DX2 analytically ! ! D11 D(5,3,14,9) 109.2017 calculate D2E/DX2 analytically ! ! D12 D(5,3,14,15) -129.3457 calculate D2E/DX2 analytically ! ! D13 D(5,3,14,16) -11.9227 calculate D2E/DX2 analytically ! ! D14 D(1,6,8,13) 88.5176 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,13) -91.4136 calculate D2E/DX2 analytically ! ! D16 D(6,8,13,9) -118.7793 calculate D2E/DX2 analytically ! ! D17 D(6,8,13,11) 2.4787 calculate D2E/DX2 analytically ! ! D18 D(6,8,13,12) 119.7715 calculate D2E/DX2 analytically ! ! D19 D(10,9,13,8) -84.9427 calculate D2E/DX2 analytically ! ! D20 D(10,9,13,11) -179.951 calculate D2E/DX2 analytically ! ! D21 D(10,9,13,12) 0.0152 calculate D2E/DX2 analytically ! ! D22 D(14,9,13,8) 94.9763 calculate D2E/DX2 analytically ! ! D23 D(14,9,13,11) -0.032 calculate D2E/DX2 analytically ! ! D24 D(14,9,13,12) 179.9342 calculate D2E/DX2 analytically ! ! D25 D(10,9,14,3) 91.6717 calculate D2E/DX2 analytically ! ! D26 D(10,9,14,15) -0.0573 calculate D2E/DX2 analytically ! ! D27 D(10,9,14,16) -179.9858 calculate D2E/DX2 analytically ! ! D28 D(13,9,14,3) -88.2473 calculate D2E/DX2 analytically ! ! D29 D(13,9,14,15) -179.9763 calculate D2E/DX2 analytically ! ! D30 D(13,9,14,16) 0.0952 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.269501 -0.391985 1.878545 2 1 0 2.269235 0.683586 1.879151 3 1 0 0.982005 -2.113275 1.879097 4 1 0 0.120508 -0.493525 1.879472 5 6 0 1.042439 -1.041105 1.878880 6 6 0 3.497694 -1.040752 1.879101 7 1 0 4.419473 -0.492593 1.879186 8 1 0 3.559708 -2.113077 1.878315 9 6 0 2.363444 -3.186720 0.302628 10 1 0 2.444663 -4.220887 0.586805 11 1 0 3.516231 -1.421824 -0.117738 12 1 0 4.496265 -2.906169 0.331728 13 6 0 3.536773 -2.458094 0.163196 14 6 0 1.091226 -2.667068 0.100688 15 1 0 0.214354 -3.272545 0.221716 16 1 0 0.948755 -1.641319 -0.184386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075571 0.000000 3 H 2.149531 3.078862 0.000000 4 H 2.151391 2.450024 1.834603 0.000000 5 C 1.388178 2.116504 1.073872 1.072288 0.000000 6 C 1.389013 2.117180 2.734775 3.421234 2.455255 7 H 2.152325 2.450902 3.800368 4.298965 3.421290 8 H 2.150998 3.080040 2.577703 3.801453 2.736013 9 C 3.209810 4.180139 2.354976 3.843241 2.972085 10 H 4.044720 5.074917 2.872527 4.578854 3.707654 11 H 2.569056 3.158372 3.299661 4.047410 3.201731 12 H 3.697600 4.498947 3.920849 5.231024 4.219130 13 C 2.969378 3.797539 3.096781 4.298372 3.342623 14 C 3.118510 3.972092 1.865838 2.971641 2.410000 15 H 3.907216 4.756112 2.163355 3.237269 2.900214 16 H 2.749706 3.377430 2.117029 2.502585 2.150837 6 7 8 9 10 6 C 0.000000 7 H 1.072453 0.000000 8 H 1.074117 1.834439 0.000000 9 C 2.894299 3.737794 2.250898 0.000000 10 H 3.590565 4.412515 2.711859 1.075571 0.000000 11 H 2.032959 2.380550 2.112806 2.149531 3.078862 12 H 2.621314 2.868078 1.974352 2.151391 2.450024 13 C 2.225918 2.754446 1.749627 1.388178 2.116504 14 C 3.405692 4.355298 3.091968 1.389013 2.117180 15 H 4.302109 5.306445 3.908974 2.152325 2.450902 16 H 3.334028 4.198068 3.360709 2.150998 3.080040 11 12 13 14 15 11 H 0.000000 12 H 1.834603 0.000000 13 C 1.073872 1.072288 0.000000 14 C 2.734775 3.421234 2.455255 0.000000 15 H 3.800368 4.298965 3.421290 1.072453 0.000000 16 H 2.577703 3.801453 2.736013 1.074117 1.834439 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.634306 0.065165 0.140862 2 1 0 -2.505011 0.077656 0.772186 3 1 0 -0.212785 1.332718 -0.855669 4 1 0 -1.504326 2.212336 0.105560 5 6 0 -1.081621 1.284471 -0.226386 6 6 0 -1.137285 -1.169986 -0.255028 7 1 0 -1.601650 -2.085243 0.056138 8 1 0 -0.270490 -1.244172 -0.885020 9 6 0 1.550306 -0.096199 -0.226685 10 1 0 2.218489 -0.182692 -1.065079 11 1 0 0.343001 -1.238108 1.136746 12 1 0 1.258205 -2.224490 -0.110338 13 6 0 1.016156 -1.264039 0.300451 14 6 0 1.276988 1.176932 0.256833 15 1 0 1.715619 2.049392 -0.186531 16 1 0 0.617521 1.324540 1.091724 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7106800 3.2877705 2.0947635 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 224.8218821911 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724062. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.514608939 A.U. after 15 cycles NFock= 15 Conv=0.67D-08 -V/T= 2.0014 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700227. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 8.27D-02 1.34D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 6.76D-03 3.40D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 1.06D-04 2.74D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 7.55D-07 1.68D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 6.15D-09 9.59D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 3.21D-11 9.71D-07. 34 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.35D-13 5.50D-08. 1 vectors produced by pass 7 Test12= 2.30D-15 1.96D-09 XBig12= 4.52D-16 3.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 305 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.18412 -11.18013 -11.17089 -11.16887 -11.16772 Alpha occ. eigenvalues -- -11.16185 -1.09871 -1.04468 -0.96165 -0.88106 Alpha occ. eigenvalues -- -0.78952 -0.73542 -0.66777 -0.64787 -0.60998 Alpha occ. eigenvalues -- -0.60014 -0.55023 -0.53131 -0.52665 -0.51360 Alpha occ. eigenvalues -- -0.42903 -0.34022 -0.23781 Alpha virt. eigenvalues -- 0.08510 0.17691 0.27605 0.28435 0.30885 Alpha virt. eigenvalues -- 0.31808 0.32617 0.35281 0.36142 0.37570 Alpha virt. eigenvalues -- 0.38031 0.40151 0.40314 0.51969 0.54815 Alpha virt. eigenvalues -- 0.55988 0.61126 0.82482 0.90756 0.92352 Alpha virt. eigenvalues -- 0.93725 0.99375 1.02725 1.04486 1.05424 Alpha virt. eigenvalues -- 1.06191 1.08351 1.14054 1.14498 1.17628 Alpha virt. eigenvalues -- 1.19547 1.25604 1.29711 1.33534 1.33962 Alpha virt. eigenvalues -- 1.35346 1.36189 1.39214 1.40879 1.42936 Alpha virt. eigenvalues -- 1.47822 1.55387 1.65636 1.66688 1.67490 Alpha virt. eigenvalues -- 1.77972 1.85430 1.88503 2.13602 2.16633 Alpha virt. eigenvalues -- 2.20758 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.243841 0.405067 -0.050355 -0.046419 0.453360 0.398754 2 H 0.405067 0.447249 0.001711 -0.001592 -0.037071 -0.039779 3 H -0.050355 0.001711 0.441322 -0.020455 0.405057 0.001836 4 H -0.046419 -0.001592 -0.020455 0.463403 0.390386 0.002281 5 C 0.453360 -0.037071 0.405057 0.390386 5.377133 -0.092697 6 C 0.398754 -0.039779 0.001836 0.002281 -0.092697 5.443271 7 H -0.045814 -0.001469 -0.000003 -0.000037 0.002219 0.391126 8 H -0.048107 0.001710 0.001365 -0.000003 0.001702 0.405352 9 C -0.000766 -0.000139 -0.017015 0.000542 -0.025609 -0.034887 10 H -0.000051 0.000000 0.000021 -0.000001 0.000046 0.000122 11 H -0.007164 0.000013 0.000085 0.000003 0.000401 -0.018761 12 H 0.000887 -0.000005 -0.000008 0.000000 0.000035 -0.008567 13 C -0.021512 -0.000048 -0.000220 0.000037 -0.007501 0.030308 14 C -0.008567 -0.000042 -0.023894 0.000257 -0.000919 -0.006673 15 H 0.000328 -0.000001 -0.001092 0.000042 -0.002042 0.000021 16 H -0.002979 -0.000030 -0.008246 0.000229 -0.010250 -0.000115 7 8 9 10 11 12 1 C -0.045814 -0.048107 -0.000766 -0.000051 -0.007164 0.000887 2 H -0.001469 0.001710 -0.000139 0.000000 0.000013 -0.000005 3 H -0.000003 0.001365 -0.017015 0.000021 0.000085 -0.000008 4 H -0.000037 -0.000003 0.000542 -0.000001 0.000003 0.000000 5 C 0.002219 0.001702 -0.025609 0.000046 0.000401 0.000035 6 C 0.391126 0.405352 -0.034887 0.000122 -0.018761 -0.008567 7 H 0.456544 -0.019569 0.000887 -0.000003 -0.000238 0.000108 8 H -0.019569 0.440544 -0.024420 0.000082 -0.006895 -0.003067 9 C 0.000887 -0.024420 5.304615 0.405278 -0.045207 -0.046301 10 H -0.000003 0.000082 0.405278 0.441299 0.001632 -0.001056 11 H -0.000238 -0.006895 -0.045207 0.001632 0.414888 -0.016381 12 H 0.000108 -0.003067 -0.046301 -0.001056 -0.016381 0.446623 13 C -0.002414 -0.036718 0.393931 -0.039927 0.395504 0.390076 14 C 0.000042 0.000229 0.455656 -0.036301 0.001645 0.002268 15 H 0.000000 -0.000002 -0.046810 -0.001244 0.000003 -0.000039 16 H -0.000002 0.000075 -0.047790 0.001642 0.001262 0.000006 13 14 15 16 1 C -0.021512 -0.008567 0.000328 -0.002979 2 H -0.000048 -0.000042 -0.000001 -0.000030 3 H -0.000220 -0.023894 -0.001092 -0.008246 4 H 0.000037 0.000257 0.000042 0.000229 5 C -0.007501 -0.000919 -0.002042 -0.010250 6 C 0.030308 -0.006673 0.000021 -0.000115 7 H -0.002414 0.000042 0.000000 -0.000002 8 H -0.036718 0.000229 -0.000002 0.000075 9 C 0.393931 0.455656 -0.046810 -0.047790 10 H -0.039927 -0.036301 -0.001244 0.001642 11 H 0.395504 0.001645 0.000003 0.001262 12 H 0.390076 0.002268 -0.000039 0.000006 13 C 5.498449 -0.097997 0.002259 0.001629 14 C -0.097997 5.395436 0.389987 0.397338 15 H 0.002259 0.389987 0.449800 -0.018507 16 H 0.001629 0.397338 -0.018507 0.425487 Mulliken charges: 1 1 C -0.270504 2 H 0.224424 3 H 0.269889 4 H 0.211329 5 C -0.454250 6 C -0.471594 7 H 0.218624 8 H 0.287722 9 C -0.271964 10 H 0.228463 11 H 0.279208 12 H 0.235422 13 C -0.505856 14 C -0.468464 15 H 0.227300 16 H 0.260251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046080 5 C 0.026968 6 C 0.034752 9 C -0.043501 13 C 0.008774 14 C 0.019087 APT charges: 1 1 C -0.594542 2 H 0.584329 3 H 0.281907 4 H 0.583690 5 C -0.862010 6 C -0.831375 7 H 0.581806 8 H 0.278470 9 C -0.572952 10 H 0.547207 11 H 0.306366 12 H 0.549206 13 C -0.858828 14 C -0.883240 15 H 0.579151 16 H 0.310814 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.010213 5 C 0.003587 6 C 0.028901 9 C -0.025745 13 C -0.003255 14 C 0.006725 Electronic spatial extent (au): = 628.5999 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2475 Y= -0.1330 Z= 0.2363 Tot= 0.3671 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0839 YY= -35.0487 ZZ= -41.3338 XY= 0.6056 XZ= -5.6877 YZ= 0.3548 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5951 YY= 4.4401 ZZ= -1.8450 XY= 0.6056 XZ= -5.6877 YZ= 0.3548 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.1321 YYY= -0.2813 ZZZ= 1.2567 XYY= 1.0438 XXY= 0.5535 XXZ= -0.2793 XZZ= 2.1679 YZZ= 0.1441 YYZ= 0.1163 XYZ= 0.4313 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -471.0696 YYYY= -309.3779 ZZZZ= -78.2426 XXXY= 3.3691 XXXZ= -31.3597 YYYX= 1.9247 YYYZ= 1.8426 ZZZX= -10.0757 ZZZY= 0.5552 XXYY= -125.2688 XXZZ= -94.3344 YYZZ= -72.7634 XXYZ= 0.5981 YYXZ= -9.8816 ZZXY= 0.3006 N-N= 2.248218821911D+02 E-N=-9.874545288792D+02 KE= 2.311800719231D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 93.640 0.719 82.949 -1.114 0.539 35.287 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.022239492 -0.012046480 0.005357557 2 1 0.000028096 0.000144494 -0.003168008 3 1 -0.003318050 0.014420771 0.033974461 4 1 -0.000025802 0.000798004 -0.004092297 5 6 0.019392334 0.003044600 0.012388294 6 6 -0.000797120 -0.014913263 0.006016274 7 1 0.000086900 -0.000517432 -0.003659132 8 1 0.002966583 0.014395745 0.049183632 9 6 -0.024022741 -0.002348789 -0.030334844 10 1 -0.000235742 0.000440718 0.001848729 11 1 0.003120427 -0.012381953 -0.029314505 12 1 -0.000235486 -0.001178197 -0.005013426 13 6 -0.005741323 0.020135903 -0.006595293 14 6 0.030218799 0.000269765 -0.008719687 15 1 0.000287468 0.000083692 0.001673147 16 1 0.000515149 -0.010347578 -0.019544904 ------------------------------------------------------------------- Cartesian Forces: Max 0.049183632 RMS 0.014458803 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052410026 RMS 0.010930086 Search for a saddle point. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.06247 0.00301 0.00780 0.01540 0.01704 Eigenvalues --- 0.01867 0.02106 0.02497 0.02859 0.03185 Eigenvalues --- 0.03495 0.03754 0.04252 0.05072 0.05707 Eigenvalues --- 0.07411 0.08946 0.09143 0.09540 0.10071 Eigenvalues --- 0.12317 0.12371 0.13909 0.15322 0.16076 Eigenvalues --- 0.17492 0.20082 0.26474 0.34079 0.36016 Eigenvalues --- 0.38952 0.39126 0.39415 0.39837 0.40252 Eigenvalues --- 0.40282 0.40310 0.40357 0.40623 0.46867 Eigenvalues --- 0.47816 0.54532 Eigenvectors required to have negative eigenvalues: A11 A16 A4 A23 D22 1 -0.37170 0.31393 0.24644 -0.22842 0.20053 D19 D6 D8 D14 D25 1 0.19096 -0.19016 -0.18945 0.18829 0.18486 RFO step: Lambda0=4.659618014D-03 Lambda=-5.75679274D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.414 Iteration 1 RMS(Cart)= 0.05072290 RMS(Int)= 0.00150540 Iteration 2 RMS(Cart)= 0.00233325 RMS(Int)= 0.00037540 Iteration 3 RMS(Cart)= 0.00000170 RMS(Int)= 0.00037540 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03254 0.00014 0.00000 0.00045 0.00045 2.03298 R2 2.62328 -0.02456 0.00000 -0.00045 -0.00016 2.62311 R3 2.62485 0.00099 0.00000 -0.01873 -0.01871 2.60614 R4 2.02932 -0.00853 0.00000 -0.02448 -0.02419 2.00513 R5 3.52592 0.04252 0.00000 0.12309 0.12331 3.64923 R6 2.02633 0.00043 0.00000 0.00040 0.00040 2.02673 R7 2.02664 -0.00019 0.00000 0.00024 0.00024 2.02688 R8 2.02979 -0.01493 0.00000 -0.01884 -0.01911 2.01067 R9 3.30632 0.05241 0.00000 0.18508 0.18485 3.49117 R10 2.03254 0.00005 0.00000 0.00068 0.00068 2.03322 R11 2.62328 0.00055 0.00000 -0.02143 -0.02170 2.60157 R12 2.62485 -0.02742 0.00000 -0.00140 -0.00146 2.62339 R13 2.02932 -0.00434 0.00000 -0.00558 -0.00558 2.02374 R14 2.02633 -0.00051 0.00000 -0.00006 -0.00006 2.02627 R15 2.02664 -0.00009 0.00000 -0.00056 -0.00056 2.02608 R16 2.02979 -0.00476 0.00000 -0.00390 -0.00390 2.02588 A1 2.05713 -0.00042 0.00000 -0.00533 -0.00538 2.05174 A2 2.05702 -0.00048 0.00000 0.00386 0.00380 2.06082 A3 2.16904 0.00090 0.00000 0.00149 0.00148 2.17052 A4 1.86800 0.00935 0.00000 -0.13333 -0.13277 1.73523 A5 2.11368 -0.00115 0.00000 0.01679 0.01704 2.13072 A6 2.11905 -0.00011 0.00000 -0.00742 -0.00763 2.11142 A7 2.05045 0.00126 0.00000 -0.00939 -0.00960 2.04085 A8 2.11912 -0.00004 0.00000 -0.00018 0.00005 2.11917 A9 2.11454 0.00108 0.00000 -0.00400 -0.00459 2.10995 A10 2.04952 -0.00104 0.00000 0.00417 0.00440 2.05392 A11 1.76892 0.00498 0.00000 -0.04278 -0.04330 1.72561 A12 2.05713 0.00165 0.00000 0.00519 0.00537 2.06250 A13 2.05702 0.00134 0.00000 -0.00101 -0.00083 2.05619 A14 2.16904 -0.00300 0.00000 -0.00420 -0.00478 2.16426 A15 1.58692 -0.00606 0.00000 -0.00928 -0.01001 1.57691 A16 1.63726 0.02462 0.00000 0.04415 0.04442 1.68168 A17 1.48730 -0.00012 0.00000 -0.00046 -0.00012 1.48718 A18 2.11368 0.00120 0.00000 -0.00116 -0.00161 2.11208 A19 2.11905 -0.00044 0.00000 0.00428 0.00438 2.12343 A20 2.05045 -0.00075 0.00000 -0.00310 -0.00339 2.04706 A21 1.59688 0.00073 0.00000 -0.00526 -0.00527 1.59161 A22 1.58294 -0.00601 0.00000 -0.04315 -0.04317 1.53977 A23 1.53255 0.01635 0.00000 0.11971 0.11945 1.65200 A24 2.11912 -0.00117 0.00000 -0.00252 -0.00343 2.11569 A25 2.11454 0.00148 0.00000 0.00372 0.00210 2.11664 A26 2.04952 -0.00032 0.00000 -0.00129 -0.00158 2.04794 D1 -3.14074 -0.00393 0.00000 0.01710 0.01718 -3.12356 D2 0.00027 0.00088 0.00000 -0.00347 -0.00355 -0.00328 D3 -0.00056 -0.00050 0.00000 0.03469 0.03466 0.03410 D4 3.14044 0.00431 0.00000 0.01411 0.01394 -3.12880 D5 -0.00100 -0.00012 0.00000 0.01018 0.01015 0.00915 D6 -3.14134 0.00276 0.00000 0.02717 0.02719 -3.11415 D7 -3.14118 -0.00356 0.00000 -0.00740 -0.00741 3.13460 D8 0.00166 -0.00067 0.00000 0.00959 0.00963 0.01129 D9 -1.49196 0.00266 0.00000 -0.03222 -0.03263 -1.52459 D10 1.65020 -0.00197 0.00000 -0.01243 -0.01269 1.63750 D11 1.90593 0.00099 0.00000 0.02520 0.02589 1.93182 D12 -2.25751 -0.00039 0.00000 0.02088 0.02150 -2.23600 D13 -0.20809 -0.00060 0.00000 0.02044 0.01914 -0.18895 D14 1.54492 -0.00002 0.00000 -0.01525 -0.01536 1.52956 D15 -1.59547 0.00275 0.00000 0.00109 0.00106 -1.59441 D16 -2.07309 0.00051 0.00000 0.02813 0.02870 -2.04439 D17 0.04326 0.00264 0.00000 0.02877 0.02895 0.07222 D18 2.09041 0.00042 0.00000 0.02300 0.02339 2.11379 D19 -1.48253 0.01003 0.00000 0.01584 0.01586 -1.46667 D20 -3.14074 -0.01518 0.00000 -0.03010 -0.02991 3.11254 D21 0.00027 0.00620 0.00000 0.00947 0.00937 0.00963 D22 1.65765 0.00659 0.00000 -0.00665 -0.00675 1.65090 D23 -0.00056 -0.01862 0.00000 -0.05259 -0.05252 -0.05308 D24 3.14044 0.00276 0.00000 -0.01303 -0.01324 3.12720 D25 1.59997 -0.00953 0.00000 -0.07974 -0.07967 1.52031 D26 -0.00100 -0.00288 0.00000 -0.02581 -0.02583 -0.02683 D27 -3.14134 0.01002 0.00000 0.05701 0.05705 -3.08430 D28 -1.54021 -0.00610 0.00000 -0.05725 -0.05713 -1.59734 D29 -3.14118 0.00055 0.00000 -0.00332 -0.00330 3.13871 D30 0.00166 0.01346 0.00000 0.07950 0.07958 0.08124 Item Value Threshold Converged? Maximum Force 0.052410 0.000450 NO RMS Force 0.010930 0.000300 NO Maximum Displacement 0.191101 0.001800 NO RMS Displacement 0.051837 0.001200 NO Predicted change in Energy=-2.048396D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.264085 -0.419766 1.873400 2 1 0 2.240644 0.653611 1.805018 3 1 0 0.986932 -2.144495 1.980223 4 1 0 0.121184 -0.550326 1.853246 5 6 0 1.047879 -1.088377 1.897929 6 6 0 3.494761 -1.040941 1.912504 7 1 0 4.406790 -0.477156 1.884624 8 1 0 3.570308 -2.101410 1.954943 9 6 0 2.362545 -3.163407 0.295752 10 1 0 2.421936 -4.194507 0.597313 11 1 0 3.532573 -1.441346 -0.180629 12 1 0 4.492291 -2.920897 0.308640 13 6 0 3.537359 -2.462075 0.143342 14 6 0 1.101005 -2.614352 0.110641 15 1 0 0.214320 -3.203296 0.238903 16 1 0 0.977658 -1.608616 -0.239465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075808 0.000000 3 H 2.148772 3.071138 0.000000 4 H 2.146970 2.438012 1.818520 0.000000 5 C 1.388092 2.113254 1.061071 1.072502 0.000000 6 C 1.379112 2.110892 2.740734 3.409580 2.447385 7 H 2.143503 2.444822 3.805863 4.286346 3.414096 8 H 2.130913 3.062780 2.583859 3.783208 2.718848 9 C 3.166422 4.106381 2.401653 3.778581 2.932757 10 H 3.987729 4.999566 2.859061 4.488973 3.636987 11 H 2.621396 3.162390 3.412329 4.070398 3.258633 12 H 3.697165 4.481759 3.960371 5.206918 4.212831 13 C 2.964009 3.761666 3.159061 4.271863 3.341127 14 C 3.045699 3.853475 1.931091 2.873487 2.350706 15 H 3.823762 4.629734 2.179492 3.106932 2.814262 16 H 2.744532 3.300411 2.283477 2.496591 2.200916 6 7 8 9 10 6 C 0.000000 7 H 1.072580 0.000000 8 H 1.064003 1.828346 0.000000 9 C 2.898389 3.730871 2.310723 0.000000 10 H 3.581293 4.406304 2.746447 1.075934 0.000000 11 H 2.131422 2.441144 2.235570 2.135743 3.068974 12 H 2.664898 2.909107 2.057164 2.143548 2.447813 13 C 2.269663 2.779906 1.847447 1.376693 2.109876 14 C 3.384139 4.317735 3.124422 1.388240 2.116270 15 H 4.270599 5.264698 3.927034 2.149347 2.446328 16 H 3.359916 4.189380 3.432216 2.149824 3.077818 11 12 13 14 15 11 H 0.000000 12 H 1.830168 0.000000 13 C 1.070919 1.072258 0.000000 14 C 2.715383 3.410864 2.441327 0.000000 15 H 3.780380 4.287849 3.406043 1.072155 0.000000 16 H 2.561060 3.791457 2.725253 1.072051 1.831536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.605207 0.045792 0.161273 2 1 0 -2.420818 0.064933 0.862541 3 1 0 -0.282962 1.329623 -0.943565 4 1 0 -1.472763 2.188453 0.130586 5 6 0 -1.077050 1.264210 -0.242839 6 6 0 -1.142051 -1.182235 -0.262268 7 1 0 -1.582218 -2.096263 0.085918 8 1 0 -0.321515 -1.253938 -0.935828 9 6 0 1.534434 -0.070376 -0.232922 10 1 0 2.175624 -0.121767 -1.095400 11 1 0 0.437636 -1.253141 1.166900 12 1 0 1.317085 -2.200334 -0.128828 13 6 0 1.057462 -1.249599 0.293589 14 6 0 1.217000 1.186332 0.264201 15 1 0 1.616623 2.076738 -0.179641 16 1 0 0.625770 1.300951 1.151107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6963503 3.3386909 2.1289287 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 225.3932252641 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.001228 -0.004334 -0.007593 Ang= -1.01 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724103. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.535281449 A.U. after 15 cycles NFock= 15 Conv=0.31D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013245433 -0.007032605 0.007660075 2 1 0.000093213 -0.000036114 -0.002406830 3 1 -0.002153173 0.004441912 0.033979274 4 1 -0.000019737 0.000338669 -0.002615432 5 6 0.011083108 0.001549551 0.000595199 6 6 -0.002046869 -0.008814919 -0.000218581 7 1 0.000054854 -0.000484644 -0.001999155 8 1 0.003728147 0.007496567 0.042200972 9 6 -0.014962181 -0.004113752 -0.025621244 10 1 -0.000117697 0.000631834 0.002391831 11 1 0.002632837 -0.009862882 -0.023022920 12 1 -0.000260822 -0.001138514 -0.003590808 13 6 -0.004324647 0.017050419 -0.005759218 14 6 0.019434626 0.009215538 -0.004477727 15 1 -0.000022732 0.000252020 0.000844663 16 1 0.000126505 -0.009493080 -0.017960099 ------------------------------------------------------------------- Cartesian Forces: Max 0.042200972 RMS 0.011482519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041678186 RMS 0.008353792 Search for a saddle point. Step number 2 out of a maximum of 82 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 --- -0.06496 0.00049 0.00773 0.01535 0.01704 Eigenvalues --- 0.01844 0.02105 0.02498 0.02863 0.03182 Eigenvalues --- 0.03469 0.03733 0.04257 0.05047 0.05708 Eigenvalues --- 0.07409 0.08944 0.09142 0.09532 0.10069 Eigenvalues --- 0.12314 0.12367 0.13894 0.15317 0.16059 Eigenvalues --- 0.17484 0.20067 0.26445 0.34092 0.35987 Eigenvalues --- 0.38949 0.39118 0.39348 0.39834 0.40249 Eigenvalues --- 0.40282 0.40309 0.40357 0.40608 0.46859 Eigenvalues --- 0.47792 0.54508 Eigenvectors required to have negative eigenvalues: A11 A16 A4 A23 D22 1 0.35077 -0.29789 -0.26286 0.24233 -0.19749 D25 D14 D6 D19 D8 1 -0.19213 -0.18935 0.18751 -0.18539 0.18392 RFO step: Lambda0=7.653236505D-04 Lambda=-5.13375433D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.387 Iteration 1 RMS(Cart)= 0.05185947 RMS(Int)= 0.00156803 Iteration 2 RMS(Cart)= 0.00261407 RMS(Int)= 0.00027368 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00027368 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03298 0.00011 0.00000 0.00023 0.00023 2.03321 R2 2.62311 -0.01470 0.00000 -0.00313 -0.00299 2.62012 R3 2.60614 0.00033 0.00000 -0.00711 -0.00703 2.59911 R4 2.00513 -0.00543 0.00000 -0.01644 -0.01637 1.98876 R5 3.64923 0.03330 0.00000 0.12457 0.12465 3.77388 R6 2.02673 0.00030 0.00000 0.00020 0.00020 2.02693 R7 2.02688 -0.00016 0.00000 -0.00012 -0.00012 2.02676 R8 2.01067 -0.00898 0.00000 -0.01731 -0.01737 1.99330 R9 3.49117 0.04168 0.00000 0.16471 0.16462 3.65579 R10 2.03322 0.00006 0.00000 0.00070 0.00070 2.03392 R11 2.60157 0.00057 0.00000 -0.00753 -0.00766 2.59391 R12 2.62339 -0.01632 0.00000 -0.00327 -0.00336 2.62004 R13 2.02374 -0.00245 0.00000 -0.00319 -0.00319 2.02056 R14 2.02627 -0.00030 0.00000 -0.00025 -0.00025 2.02602 R15 2.02608 -0.00002 0.00000 -0.00023 -0.00023 2.02585 R16 2.02588 -0.00306 0.00000 -0.00311 -0.00311 2.02277 A1 2.05174 -0.00025 0.00000 -0.00091 -0.00091 2.05084 A2 2.06082 -0.00042 0.00000 0.00142 0.00142 2.06223 A3 2.17052 0.00064 0.00000 -0.00078 -0.00094 2.16958 A4 1.73523 -0.00108 0.00000 -0.13502 -0.13483 1.60040 A5 2.13072 -0.00015 0.00000 0.00898 0.00870 2.13943 A6 2.11142 -0.00034 0.00000 -0.00415 -0.00424 2.10719 A7 2.04085 0.00051 0.00000 -0.00541 -0.00549 2.03536 A8 2.11917 0.00003 0.00000 -0.00128 -0.00118 2.11800 A9 2.10995 0.00065 0.00000 0.00158 0.00122 2.11117 A10 2.05392 -0.00070 0.00000 -0.00001 0.00009 2.05402 A11 1.72561 -0.00183 0.00000 -0.09487 -0.09505 1.63056 A12 2.06250 0.00098 0.00000 0.00191 0.00209 2.06459 A13 2.05619 0.00086 0.00000 0.00011 0.00029 2.05648 A14 2.16426 -0.00191 0.00000 -0.00246 -0.00301 2.16124 A15 1.57691 -0.00477 0.00000 -0.01736 -0.01758 1.55933 A16 1.68168 0.01938 0.00000 0.07636 0.07645 1.75812 A17 1.48718 -0.00021 0.00000 -0.00495 -0.00483 1.48235 A18 2.11208 0.00051 0.00000 -0.00196 -0.00259 2.10948 A19 2.12343 -0.00027 0.00000 0.00116 0.00089 2.12432 A20 2.04706 -0.00077 0.00000 -0.00117 -0.00183 2.04523 A21 1.59161 -0.00019 0.00000 -0.01077 -0.01088 1.58073 A22 1.53977 -0.00520 0.00000 -0.03218 -0.03219 1.50758 A23 1.65200 0.01567 0.00000 0.10789 0.10782 1.75982 A24 2.11569 -0.00104 0.00000 -0.00257 -0.00323 2.11246 A25 2.11664 0.00069 0.00000 0.00017 -0.00113 2.11552 A26 2.04794 -0.00050 0.00000 -0.00285 -0.00327 2.04467 D1 -3.12356 -0.00165 0.00000 0.01986 0.01989 -3.10367 D2 -0.00328 0.00002 0.00000 -0.01341 -0.01346 -0.01675 D3 0.03410 0.00132 0.00000 0.03986 0.03980 0.07390 D4 -3.12880 0.00299 0.00000 0.00659 0.00644 -3.12236 D5 0.00915 0.00058 0.00000 0.01875 0.01875 0.02790 D6 -3.11415 0.00211 0.00000 -0.00005 -0.00008 -3.11423 D7 3.13460 -0.00240 0.00000 -0.00137 -0.00130 3.13330 D8 0.01129 -0.00088 0.00000 -0.02017 -0.02012 -0.00883 D9 -1.52459 0.00007 0.00000 -0.03284 -0.03313 -1.55772 D10 1.63750 -0.00153 0.00000 -0.00085 -0.00107 1.63643 D11 1.93182 0.00161 0.00000 0.01727 0.01743 1.94925 D12 -2.23600 0.00055 0.00000 0.01478 0.01503 -2.22097 D13 -0.18895 -0.00023 0.00000 0.01025 0.00939 -0.17956 D14 1.52956 0.00027 0.00000 0.00885 0.00895 1.53851 D15 -1.59441 0.00174 0.00000 -0.00926 -0.00919 -1.60360 D16 -2.04439 0.00126 0.00000 0.01596 0.01631 -2.02808 D17 0.07222 0.00259 0.00000 0.01737 0.01735 0.08957 D18 2.11379 0.00107 0.00000 0.01293 0.01332 2.12711 D19 -1.46667 0.00809 0.00000 0.03610 0.03607 -1.43060 D20 3.11254 -0.01173 0.00000 -0.04253 -0.04244 3.07009 D21 0.00963 0.00490 0.00000 0.01947 0.01941 0.02904 D22 1.65090 0.00487 0.00000 0.01422 0.01415 1.66505 D23 -0.05308 -0.01494 0.00000 -0.06441 -0.06437 -0.11745 D24 3.12720 0.00169 0.00000 -0.00241 -0.00252 3.12468 D25 1.52031 -0.00925 0.00000 -0.06842 -0.06839 1.45191 D26 -0.02683 -0.00304 0.00000 -0.02426 -0.02425 -0.05108 D27 -3.08430 0.00908 0.00000 0.05157 0.05151 -3.03279 D28 -1.59734 -0.00605 0.00000 -0.04664 -0.04659 -1.64393 D29 3.13871 0.00016 0.00000 -0.00247 -0.00244 3.13627 D30 0.08124 0.01228 0.00000 0.07335 0.07332 0.15456 Item Value Threshold Converged? Maximum Force 0.041678 0.000450 NO RMS Force 0.008354 0.000300 NO Maximum Displacement 0.186819 0.001800 NO RMS Displacement 0.053318 0.001200 NO Predicted change in Energy=-1.877663D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.259539 -0.458205 1.853804 2 1 0 2.225925 0.607604 1.710473 3 1 0 0.989301 -2.172023 2.079083 4 1 0 0.121713 -0.605896 1.825941 5 6 0 1.050871 -1.135356 1.908522 6 6 0 3.491834 -1.064305 1.929914 7 1 0 4.398528 -0.494069 1.874894 8 1 0 3.576365 -2.109378 2.045256 9 6 0 2.360904 -3.126774 0.297880 10 1 0 2.408646 -4.154130 0.615200 11 1 0 3.542934 -1.438321 -0.236147 12 1 0 4.489929 -2.907448 0.297671 13 6 0 3.538428 -2.439409 0.139431 14 6 0 1.107275 -2.560746 0.123784 15 1 0 0.215663 -3.141415 0.254599 16 1 0 0.994415 -1.577486 -0.283924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075929 0.000000 3 H 2.145094 3.064545 0.000000 4 H 2.143103 2.431794 1.808188 0.000000 5 C 1.386508 2.111370 1.052407 1.072606 0.000000 6 C 1.375391 2.108545 2.740795 3.402744 2.442090 7 H 2.139394 2.441500 3.805267 4.278557 3.408693 8 H 2.120626 3.052501 2.588044 3.774014 2.710265 9 C 3.090701 3.994899 2.442443 3.701861 2.876821 10 H 3.900799 4.889491 2.843632 4.391575 3.553764 11 H 2.641140 3.116032 3.524152 4.080428 3.301783 12 H 3.659915 4.413311 3.996082 5.168565 4.190736 13 C 2.915441 3.670848 3.214311 4.228479 3.319364 14 C 2.956579 3.715832 1.997053 2.773105 2.284778 15 H 3.732895 4.496206 2.206124 2.984427 2.730808 16 H 2.724557 3.204505 2.436658 2.481356 2.237294 6 7 8 9 10 6 C 0.000000 7 H 1.072517 0.000000 8 H 1.054811 1.820494 0.000000 9 C 2.862920 3.683751 2.359187 0.000000 10 H 3.528284 4.352300 2.754930 1.076305 0.000000 11 H 2.198709 2.465796 2.378284 2.129143 3.063824 12 H 2.656612 2.884508 2.127338 2.140292 2.446789 13 C 2.258077 2.745169 1.934561 1.372639 2.107850 14 C 3.344782 4.262616 3.161044 1.386464 2.115166 15 H 4.225442 5.208663 3.945361 2.145728 2.442294 16 H 3.376616 4.174000 3.517735 2.146179 3.073690 11 12 13 14 15 11 H 0.000000 12 H 1.827593 0.000000 13 C 1.069232 1.072126 0.000000 14 C 2.705887 3.404818 2.434230 0.000000 15 H 3.769893 4.280881 3.398065 1.072036 0.000000 16 H 2.552763 3.784927 2.719218 1.070404 1.828206 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.558427 0.031377 0.183791 2 1 0 -2.309153 0.048726 0.954331 3 1 0 -0.353404 1.327506 -1.028395 4 1 0 -1.433614 2.170597 0.151388 5 6 0 -1.064012 1.249786 -0.256024 6 6 0 -1.123282 -1.191538 -0.270991 7 1 0 -1.534569 -2.106552 0.108329 8 1 0 -0.371413 -1.260391 -1.007591 9 6 0 1.502179 -0.050390 -0.238623 10 1 0 2.115392 -0.080474 -1.122646 11 1 0 0.507175 -1.261382 1.202459 12 1 0 1.338253 -2.182106 -0.139806 13 6 0 1.063570 -1.238946 0.289673 14 6 0 1.158921 1.193328 0.268944 15 1 0 1.531738 2.094241 -0.176727 16 1 0 0.635900 1.288129 1.198043 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6690552 3.4621946 2.1916659 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 226.6767869959 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.66D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000902 -0.004173 -0.005779 Ang= -0.82 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724150. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.554254131 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007340724 -0.002987977 0.011299599 2 1 0.000164685 -0.000150546 -0.001828862 3 1 -0.001632569 -0.001667654 0.034801405 4 1 -0.000076871 0.000235680 -0.000912747 5 6 0.006592420 -0.000047071 -0.010070898 6 6 -0.003412366 -0.003895959 -0.006593444 7 1 0.000122112 -0.000417111 -0.000641743 8 1 0.004030445 0.000941417 0.039007210 9 6 -0.008789828 -0.006003224 -0.023277228 10 1 -0.000021545 0.000891677 0.002999116 11 1 0.002553780 -0.008494203 -0.019444153 12 1 -0.000157333 -0.001029413 -0.002775834 13 6 -0.004391282 0.016328274 -0.004679151 14 6 0.012816421 0.015041645 -0.000838519 15 1 -0.000251305 0.000203548 0.000051824 16 1 -0.000206042 -0.008949082 -0.017096575 ------------------------------------------------------------------- Cartesian Forces: Max 0.039007210 RMS 0.010574966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035004631 RMS 0.007008225 Search for a saddle point. Step number 3 out of a maximum of 82 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 --- -0.06726 -0.00141 0.00768 0.01527 0.01703 Eigenvalues --- 0.01833 0.02101 0.02502 0.02876 0.03173 Eigenvalues --- 0.03462 0.03708 0.04311 0.04987 0.05694 Eigenvalues --- 0.07404 0.08939 0.09126 0.09498 0.10051 Eigenvalues --- 0.12300 0.12368 0.13845 0.15304 0.16012 Eigenvalues --- 0.17450 0.20044 0.26354 0.34108 0.35931 Eigenvalues --- 0.38940 0.39100 0.39259 0.39833 0.40245 Eigenvalues --- 0.40281 0.40306 0.40356 0.40588 0.46832 Eigenvalues --- 0.47744 0.54508 Eigenvectors required to have negative eigenvalues: A11 A4 A16 A23 D25 1 0.31573 -0.28951 -0.27384 0.26352 -0.20541 D22 D28 D14 D9 D6 1 -0.19261 -0.18829 -0.18638 -0.18101 0.18090 RFO step: Lambda0=4.291201724D-05 Lambda=-4.90542189D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.05369229 RMS(Int)= 0.00170362 Iteration 2 RMS(Cart)= 0.00275863 RMS(Int)= 0.00031481 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00031480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03321 0.00009 0.00000 0.00005 0.00005 2.03326 R2 2.62012 -0.00856 0.00000 -0.00750 -0.00748 2.61264 R3 2.59911 -0.00066 0.00000 0.00249 0.00260 2.60171 R4 1.98876 -0.00220 0.00000 -0.00658 -0.00666 1.98211 R5 3.77388 0.02763 0.00000 0.12343 0.12329 3.89717 R6 2.02693 0.00025 0.00000 0.00007 0.00007 2.02700 R7 2.02676 -0.00009 0.00000 -0.00028 -0.00028 2.02649 R8 1.99330 -0.00356 0.00000 -0.01178 -0.01169 1.98161 R9 3.65579 0.03500 0.00000 0.14552 0.14565 3.80144 R10 2.03392 0.00003 0.00000 0.00051 0.00051 2.03443 R11 2.59391 0.00015 0.00000 0.00436 0.00434 2.59825 R12 2.62004 -0.00938 0.00000 -0.00675 -0.00685 2.61319 R13 2.02056 -0.00111 0.00000 -0.00072 -0.00072 2.01983 R14 2.02602 -0.00010 0.00000 -0.00020 -0.00020 2.02583 R15 2.02585 0.00011 0.00000 0.00030 0.00030 2.02615 R16 2.02277 -0.00169 0.00000 -0.00150 -0.00150 2.02127 A1 2.05084 0.00007 0.00000 0.00398 0.00405 2.05489 A2 2.06223 -0.00025 0.00000 -0.00015 -0.00007 2.06216 A3 2.16958 0.00008 0.00000 -0.00460 -0.00503 2.16455 A4 1.60040 -0.00707 0.00000 -0.12421 -0.12450 1.47590 A5 2.13943 0.00031 0.00000 -0.00151 -0.00238 2.13704 A6 2.10719 -0.00046 0.00000 0.00023 0.00015 2.10734 A7 2.03536 0.00009 0.00000 -0.00096 -0.00105 2.03431 A8 2.11800 0.00012 0.00000 -0.00177 -0.00202 2.11598 A9 2.11117 0.00047 0.00000 0.00678 0.00613 2.11730 A10 2.05402 -0.00060 0.00000 -0.00504 -0.00528 2.04874 A11 1.63056 -0.00581 0.00000 -0.13213 -0.13189 1.49867 A12 2.06459 0.00068 0.00000 0.00001 0.00021 2.06479 A13 2.05648 0.00071 0.00000 0.00217 0.00236 2.05884 A14 2.16124 -0.00151 0.00000 -0.00306 -0.00368 2.15756 A15 1.55933 -0.00401 0.00000 -0.02181 -0.02169 1.53764 A16 1.75812 0.01647 0.00000 0.10224 0.10220 1.86032 A17 1.48235 -0.00038 0.00000 -0.00978 -0.00991 1.47244 A18 2.10948 0.00013 0.00000 -0.00278 -0.00380 2.10569 A19 2.12432 -0.00034 0.00000 -0.00236 -0.00301 2.12132 A20 2.04523 -0.00094 0.00000 -0.00157 -0.00263 2.04260 A21 1.58073 -0.00098 0.00000 -0.01516 -0.01559 1.56515 A22 1.50758 -0.00443 0.00000 -0.01785 -0.01770 1.48988 A23 1.75982 0.01538 0.00000 0.09109 0.09121 1.85103 A24 2.11246 -0.00106 0.00000 -0.00177 -0.00213 2.11033 A25 2.11552 0.00019 0.00000 -0.00255 -0.00350 2.11202 A26 2.04467 -0.00069 0.00000 -0.00459 -0.00514 2.03953 D1 -3.10367 0.00025 0.00000 0.02310 0.02312 -3.08055 D2 -0.01675 -0.00116 0.00000 -0.02758 -0.02752 -0.04427 D3 0.07390 0.00327 0.00000 0.04879 0.04880 0.12270 D4 -3.12236 0.00187 0.00000 -0.00189 -0.00184 -3.12420 D5 0.02790 0.00126 0.00000 0.02624 0.02632 0.05422 D6 -3.11423 0.00113 0.00000 -0.02647 -0.02647 -3.14070 D7 3.13330 -0.00178 0.00000 0.00048 0.00061 3.13390 D8 -0.00883 -0.00191 0.00000 -0.05224 -0.05218 -0.06101 D9 -1.55772 -0.00222 0.00000 -0.03557 -0.03540 -1.59312 D10 1.63643 -0.00085 0.00000 0.01311 0.01321 1.64965 D11 1.94925 0.00196 0.00000 0.00884 0.00849 1.95774 D12 -2.22097 0.00108 0.00000 0.00857 0.00837 -2.21260 D13 -0.17956 -0.00003 0.00000 0.00303 0.00262 -0.17694 D14 1.53851 0.00081 0.00000 0.03271 0.03292 1.57143 D15 -1.60360 0.00068 0.00000 -0.01813 -0.01791 -1.62151 D16 -2.02808 0.00137 0.00000 0.00012 0.00029 -2.02779 D17 0.08957 0.00232 0.00000 0.00302 0.00297 0.09254 D18 2.12711 0.00123 0.00000 -0.00061 -0.00021 2.12690 D19 -1.43060 0.00714 0.00000 0.05472 0.05469 -1.37591 D20 3.07009 -0.00972 0.00000 -0.05138 -0.05131 3.01878 D21 0.02904 0.00422 0.00000 0.02980 0.02978 0.05882 D22 1.66505 0.00394 0.00000 0.03152 0.03146 1.69651 D23 -0.11745 -0.01292 0.00000 -0.07458 -0.07454 -0.19198 D24 3.12468 0.00103 0.00000 0.00660 0.00655 3.13124 D25 1.45191 -0.00909 0.00000 -0.05415 -0.05409 1.39783 D26 -0.05108 -0.00336 0.00000 -0.02424 -0.02415 -0.07522 D27 -3.03279 0.00846 0.00000 0.04338 0.04322 -2.98957 D28 -1.64393 -0.00591 0.00000 -0.03100 -0.03089 -1.67481 D29 3.13627 -0.00018 0.00000 -0.00109 -0.00094 3.13532 D30 0.15456 0.01164 0.00000 0.06653 0.06642 0.22098 Item Value Threshold Converged? Maximum Force 0.035005 0.000450 NO RMS Force 0.007008 0.000300 NO Maximum Displacement 0.189526 0.001800 NO RMS Displacement 0.055383 0.001200 NO Predicted change in Energy=-1.776392D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.257125 -0.501361 1.826518 2 1 0 2.227425 0.552203 1.610180 3 1 0 0.992568 -2.189819 2.169314 4 1 0 0.122887 -0.651617 1.802777 5 6 0 1.052852 -1.175325 1.909837 6 6 0 3.488357 -1.108007 1.933906 7 1 0 4.395866 -0.542112 1.855370 8 1 0 3.575014 -2.132007 2.142541 9 6 0 2.358716 -3.083176 0.306888 10 1 0 2.406726 -4.105176 0.641890 11 1 0 3.542769 -1.417057 -0.287409 12 1 0 4.488070 -2.865023 0.298257 13 6 0 3.537287 -2.393064 0.148272 14 6 0 1.109708 -2.514775 0.136155 15 1 0 0.217829 -3.095654 0.265510 16 1 0 0.999069 -1.555387 -0.323625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075956 0.000000 3 H 2.137172 3.058789 0.000000 4 H 2.139652 2.432150 1.804649 0.000000 5 C 1.382550 2.110396 1.048885 1.072644 0.000000 6 C 1.376765 2.109750 2.730330 3.398805 2.436554 7 H 2.139324 2.441266 3.794198 4.274705 3.402892 8 H 2.120308 3.050309 2.583232 3.771494 2.707525 9 C 2.997560 3.864168 2.476505 3.626168 2.813294 10 H 3.796473 4.760348 2.828685 4.300075 3.467664 11 H 2.638194 3.034627 3.624386 4.080486 3.329566 12 H 3.591600 4.302219 4.021852 5.120309 4.153672 13 C 2.834407 3.539422 3.255997 4.174704 3.280002 14 C 2.868402 3.581675 2.062294 2.687527 2.223355 15 H 3.650456 4.376468 2.246158 2.888862 2.662468 16 H 2.704957 3.112940 2.572410 2.471049 2.266207 6 7 8 9 10 6 C 0.000000 7 H 1.072370 0.000000 8 H 1.048624 1.812189 0.000000 9 C 2.797244 3.606215 2.398693 0.000000 10 H 3.438350 4.257304 2.740483 1.076576 0.000000 11 H 2.243371 2.466740 2.533150 2.128644 3.062707 12 H 2.600361 2.798038 2.184575 2.140518 2.447051 13 C 2.200512 2.660332 2.011637 1.374934 2.110250 14 C 3.296798 4.200707 3.201536 1.382841 2.113623 15 H 4.175001 5.148225 3.965167 2.141323 2.439686 16 H 3.390155 4.160886 3.612472 2.140170 3.068411 11 12 13 14 15 11 H 0.000000 12 H 1.825706 0.000000 13 C 1.068849 1.072021 0.000000 14 C 2.702624 3.400336 2.430659 0.000000 15 H 3.765453 4.276590 3.395023 1.072195 0.000000 16 H 2.547716 3.778229 2.714211 1.069609 1.824785 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.502814 0.028210 0.206891 2 1 0 -2.183468 0.037962 1.040136 3 1 0 -0.418916 1.324452 -1.101705 4 1 0 -1.386591 2.164369 0.169083 5 6 0 -1.041392 1.244490 -0.261295 6 6 0 -1.091348 -1.191469 -0.281537 7 1 0 -1.474109 -2.109160 0.120103 8 1 0 -0.428350 -1.258741 -1.091180 9 6 0 1.459453 -0.043983 -0.246021 10 1 0 2.040845 -0.071449 -1.151695 11 1 0 0.551081 -1.261749 1.244962 12 1 0 1.310978 -2.176720 -0.140169 13 6 0 1.032861 -1.235556 0.291212 14 6 0 1.117510 1.193515 0.267714 15 1 0 1.479919 2.096316 -0.183076 16 1 0 0.662999 1.283473 1.231763 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6384971 3.6393728 2.2751759 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.4589235549 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.67D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.000379 -0.004431 -0.001520 Ang= -0.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724312. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.571803299 A.U. after 12 cycles NFock= 12 Conv=0.91D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004956966 0.000965820 0.015606965 2 1 0.000181855 -0.000275598 -0.001561908 3 1 -0.001821261 -0.003749366 0.033830278 4 1 -0.000152248 0.000287929 0.000253565 5 6 0.005191725 -0.000828770 -0.015285559 6 6 -0.003377323 -0.002597413 -0.014655703 7 1 0.000199251 -0.000023277 0.000800244 8 1 0.003496590 -0.003375831 0.038116615 9 6 -0.005577671 -0.008207034 -0.023369480 10 1 0.000017053 0.001190775 0.003559462 11 1 0.002574648 -0.008139350 -0.017443049 12 1 0.000068242 -0.001014643 -0.002683516 13 6 -0.004922176 0.017896564 -0.001595098 14 6 0.009916955 0.015994506 0.000159130 15 1 -0.000357132 0.000132511 -0.000221810 16 1 -0.000481542 -0.008256822 -0.015510136 ------------------------------------------------------------------- Cartesian Forces: Max 0.038116615 RMS 0.010664929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030302853 RMS 0.006250728 Search for a saddle point. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.06717 0.00169 0.00767 0.01522 0.01702 Eigenvalues --- 0.01831 0.02092 0.02502 0.02878 0.03161 Eigenvalues --- 0.03507 0.03697 0.04518 0.05004 0.05646 Eigenvalues --- 0.07391 0.08929 0.09089 0.09441 0.10009 Eigenvalues --- 0.12260 0.12355 0.13759 0.15282 0.15933 Eigenvalues --- 0.17414 0.20000 0.26379 0.34086 0.35835 Eigenvalues --- 0.38949 0.39126 0.39469 0.39832 0.40251 Eigenvalues --- 0.40281 0.40310 0.40358 0.40616 0.46776 Eigenvalues --- 0.47671 0.54510 Eigenvectors required to have negative eigenvalues: A11 A4 A16 A23 D25 1 0.31268 -0.28321 -0.27411 0.26133 -0.20550 D22 D14 D28 D9 D6 1 -0.19382 -0.19142 -0.18934 -0.18397 0.18090 RFO step: Lambda0=8.977163215D-06 Lambda=-4.41002515D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.395 Iteration 1 RMS(Cart)= 0.05191791 RMS(Int)= 0.00169011 Iteration 2 RMS(Cart)= 0.00251440 RMS(Int)= 0.00035865 Iteration 3 RMS(Cart)= 0.00000195 RMS(Int)= 0.00035865 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00035865 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03326 0.00004 0.00000 -0.00019 -0.00019 2.03307 R2 2.61264 -0.00563 0.00000 -0.00391 -0.00388 2.60876 R3 2.60171 -0.00059 0.00000 0.00002 0.00010 2.60181 R4 1.98211 0.00067 0.00000 -0.00017 -0.00021 1.98189 R5 3.89717 0.02493 0.00000 0.13249 0.13241 4.02958 R6 2.02700 0.00025 0.00000 0.00027 0.00027 2.02727 R7 2.02649 0.00010 0.00000 0.00018 0.00018 2.02667 R8 1.98161 0.00044 0.00000 -0.00092 -0.00087 1.98075 R9 3.80144 0.03030 0.00000 0.15064 0.15072 3.95216 R10 2.03443 -0.00002 0.00000 0.00007 0.00007 2.03450 R11 2.59825 0.00000 0.00000 0.00191 0.00188 2.60013 R12 2.61319 -0.00621 0.00000 -0.00309 -0.00317 2.61002 R13 2.01983 -0.00031 0.00000 0.00121 0.00121 2.02104 R14 2.02583 0.00013 0.00000 0.00055 0.00055 2.02637 R15 2.02615 0.00020 0.00000 0.00062 0.00062 2.02677 R16 2.02127 -0.00069 0.00000 0.00059 0.00059 2.02186 A1 2.05489 0.00045 0.00000 0.00498 0.00498 2.05988 A2 2.06216 0.00010 0.00000 0.00219 0.00219 2.06435 A3 2.16455 -0.00074 0.00000 -0.00907 -0.00964 2.15491 A4 1.47590 -0.00730 0.00000 -0.12047 -0.12067 1.35523 A5 2.13704 0.00039 0.00000 -0.00115 -0.00215 2.13489 A6 2.10734 -0.00046 0.00000 -0.00031 -0.00054 2.10680 A7 2.03431 -0.00019 0.00000 -0.00364 -0.00387 2.03044 A8 2.11598 -0.00012 0.00000 -0.00060 -0.00104 2.11493 A9 2.11730 0.00062 0.00000 0.00360 0.00263 2.11993 A10 2.04874 -0.00062 0.00000 -0.00593 -0.00635 2.04238 A11 1.49867 -0.00690 0.00000 -0.12620 -0.12604 1.37263 A12 2.06479 0.00075 0.00000 0.00235 0.00247 2.06727 A13 2.05884 0.00089 0.00000 0.00389 0.00401 2.06285 A14 2.15756 -0.00185 0.00000 -0.00814 -0.00886 2.14870 A15 1.53764 -0.00312 0.00000 -0.01542 -0.01541 1.52223 A16 1.86032 0.01485 0.00000 0.09619 0.09619 1.95651 A17 1.47244 -0.00058 0.00000 -0.00779 -0.00791 1.46453 A18 2.10569 -0.00011 0.00000 -0.00470 -0.00591 2.09978 A19 2.12132 -0.00070 0.00000 -0.00339 -0.00401 2.11730 A20 2.04260 -0.00114 0.00000 -0.00456 -0.00567 2.03692 A21 1.56515 -0.00117 0.00000 -0.01367 -0.01399 1.55115 A22 1.48988 -0.00357 0.00000 -0.01531 -0.01524 1.47464 A23 1.85103 0.01389 0.00000 0.09214 0.09227 1.94329 A24 2.11033 -0.00103 0.00000 -0.00259 -0.00301 2.10733 A25 2.11202 -0.00017 0.00000 -0.00529 -0.00638 2.10563 A26 2.03953 -0.00085 0.00000 -0.00593 -0.00664 2.03289 D1 -3.08055 0.00093 0.00000 0.02580 0.02579 -3.05476 D2 -0.04427 -0.00204 0.00000 -0.03406 -0.03403 -0.07830 D3 0.12270 0.00460 0.00000 0.06256 0.06256 0.18526 D4 -3.12420 0.00162 0.00000 0.00270 0.00273 -3.12147 D5 0.05422 0.00229 0.00000 0.03484 0.03488 0.08910 D6 -3.14070 -0.00053 0.00000 -0.03215 -0.03217 3.11031 D7 3.13390 -0.00138 0.00000 -0.00197 -0.00188 3.13203 D8 -0.06101 -0.00420 0.00000 -0.06897 -0.06893 -0.12994 D9 -1.59312 -0.00278 0.00000 -0.04119 -0.04102 -1.63414 D10 1.64965 0.00010 0.00000 0.01614 0.01617 1.66581 D11 1.95774 0.00183 0.00000 0.01212 0.01188 1.96962 D12 -2.21260 0.00111 0.00000 0.01171 0.01145 -2.20115 D13 -0.17694 -0.00003 0.00000 0.00616 0.00573 -0.17121 D14 1.57143 0.00226 0.00000 0.04222 0.04228 1.61370 D15 -1.62151 -0.00044 0.00000 -0.02215 -0.02197 -1.64348 D16 -2.02779 0.00065 0.00000 -0.00253 -0.00248 -2.03027 D17 0.09254 0.00164 0.00000 0.00126 0.00138 0.09392 D18 2.12690 0.00086 0.00000 -0.00200 -0.00156 2.12534 D19 -1.37591 0.00691 0.00000 0.05350 0.05342 -1.32249 D20 3.01878 -0.00859 0.00000 -0.04916 -0.04902 2.96976 D21 0.05882 0.00436 0.00000 0.03509 0.03501 0.09383 D22 1.69651 0.00337 0.00000 0.02053 0.02044 1.71695 D23 -0.19198 -0.01213 0.00000 -0.08212 -0.08200 -0.27399 D24 3.13124 0.00082 0.00000 0.00213 0.00203 3.13326 D25 1.39783 -0.00819 0.00000 -0.05546 -0.05538 1.34244 D26 -0.07522 -0.00339 0.00000 -0.02951 -0.02941 -0.10463 D27 -2.98957 0.00748 0.00000 0.04387 0.04367 -2.94589 D28 -1.67481 -0.00466 0.00000 -0.02254 -0.02242 -1.69724 D29 3.13532 0.00014 0.00000 0.00340 0.00355 3.13887 D30 0.22098 0.01101 0.00000 0.07679 0.07663 0.29761 Item Value Threshold Converged? Maximum Force 0.030303 0.000450 NO RMS Force 0.006251 0.000300 NO Maximum Displacement 0.180460 0.001800 NO RMS Displacement 0.053428 0.001200 NO Predicted change in Energy=-1.690596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.255700 -0.539660 1.804885 2 1 0 2.227618 0.497060 1.518722 3 1 0 0.999212 -2.203747 2.258642 4 1 0 0.124297 -0.700935 1.784169 5 6 0 1.056827 -1.215736 1.911603 6 6 0 3.484272 -1.147391 1.934931 7 1 0 4.393766 -0.587661 1.836424 8 1 0 3.570804 -2.147036 2.238036 9 6 0 2.356950 -3.044635 0.312276 10 1 0 2.403846 -4.059447 0.668720 11 1 0 3.540134 -1.402352 -0.339802 12 1 0 4.484839 -2.824314 0.300548 13 6 0 3.534169 -2.349541 0.156793 14 6 0 1.112848 -2.468347 0.145813 15 1 0 0.219000 -3.047031 0.274128 16 1 0 1.007988 -1.536583 -0.369505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075856 0.000000 3 H 2.133974 3.057912 0.000000 4 H 2.137597 2.435080 1.802512 0.000000 5 C 1.380495 2.111582 1.048772 1.072787 0.000000 6 C 1.376821 2.111073 2.719595 3.392858 2.428519 7 H 2.138837 2.443308 3.783253 4.271292 3.396365 8 H 2.121503 3.051689 2.572299 3.765052 2.700733 9 C 2.917710 3.743774 2.517714 3.555860 2.755547 10 H 3.701583 4.638461 2.818594 4.209534 3.383181 11 H 2.644558 2.963878 3.721617 4.083036 3.357151 12 H 3.528702 4.196489 4.045841 5.071903 4.115130 13 C 2.761586 3.415415 3.296214 4.122315 3.240693 14 C 2.788990 3.452713 2.132364 2.604839 2.165684 15 H 3.574671 4.259594 2.293067 2.791659 2.595558 16 H 2.697890 3.031270 2.711520 2.473363 2.304079 6 7 8 9 10 6 C 0.000000 7 H 1.072465 0.000000 8 H 1.048165 1.808372 0.000000 9 C 2.739233 3.536718 2.446973 0.000000 10 H 3.354203 4.168527 2.735299 1.076613 0.000000 11 H 2.289658 2.475554 2.683420 2.126552 3.060788 12 H 2.546452 2.714743 2.246782 2.139297 2.447782 13 C 2.146958 2.581528 2.091393 1.375927 2.112695 14 C 3.251079 4.142411 3.243792 1.381162 2.114642 15 H 4.126608 5.090967 3.987670 2.138291 2.440131 16 H 3.404978 4.150912 3.706743 2.135122 3.064502 11 12 13 14 15 11 H 0.000000 12 H 1.823319 0.000000 13 C 1.069490 1.072310 0.000000 14 C 2.695160 3.394257 2.424259 0.000000 15 H 3.756569 4.271730 3.389779 1.072522 0.000000 16 H 2.535876 3.767720 2.705454 1.069921 1.821598 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.453695 0.025046 0.230733 2 1 0 -2.058097 0.030052 1.120755 3 1 0 -0.492730 1.318225 -1.168581 4 1 0 -1.338410 2.159000 0.183075 5 6 0 -1.019746 1.238022 -0.265395 6 6 0 -1.063038 -1.190027 -0.285620 7 1 0 -1.416547 -2.111300 0.134461 8 1 0 -0.497276 -1.254068 -1.165656 9 6 0 1.422251 -0.038542 -0.257036 10 1 0 1.964613 -0.062212 -1.186756 11 1 0 0.605680 -1.259643 1.280607 12 1 0 1.282986 -2.170430 -0.146353 13 6 0 1.005204 -1.230652 0.288968 14 6 0 1.078985 1.192384 0.266985 15 1 0 1.427768 2.098640 -0.188378 16 1 0 0.702250 1.274345 1.265025 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6175134 3.8070358 2.3561128 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.1286016132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000376 -0.005726 -0.001393 Ang= -0.68 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724448. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.588127894 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003812737 0.004876078 0.019164117 2 1 0.000139999 -0.000363732 -0.001198593 3 1 -0.001428561 -0.004124286 0.030971115 4 1 -0.000214709 0.000599631 0.001463500 5 6 0.003494877 -0.001853759 -0.019896383 6 6 -0.002079440 -0.003353393 -0.020273124 7 1 0.000187518 0.000476063 0.002078352 8 1 0.002732445 -0.003948264 0.034730316 9 6 -0.003801754 -0.010565544 -0.023037430 10 1 0.000001334 0.001450870 0.003857194 11 1 0.002530281 -0.007239513 -0.014105766 12 1 0.000195593 -0.001051055 -0.002735520 13 6 -0.003973261 0.017186810 0.000729196 14 6 0.007177366 0.015137780 0.001631602 15 1 -0.000428063 -0.000062763 -0.000731155 16 1 -0.000720887 -0.007164924 -0.012647422 ------------------------------------------------------------------- Cartesian Forces: Max 0.034730316 RMS 0.010415994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024992235 RMS 0.005263830 Search for a saddle point. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.06702 0.00686 0.00766 0.01529 0.01698 Eigenvalues --- 0.01826 0.02087 0.02504 0.02883 0.03145 Eigenvalues --- 0.03525 0.03679 0.04792 0.05390 0.05672 Eigenvalues --- 0.07367 0.08908 0.09026 0.09373 0.09950 Eigenvalues --- 0.12179 0.12306 0.13617 0.15235 0.15818 Eigenvalues --- 0.17383 0.19909 0.26500 0.34022 0.35709 Eigenvalues --- 0.38948 0.39133 0.39705 0.39831 0.40259 Eigenvalues --- 0.40281 0.40323 0.40362 0.40728 0.46693 Eigenvalues --- 0.47577 0.54563 Eigenvectors required to have negative eigenvalues: A11 A4 A16 A23 D25 1 0.30880 -0.27686 -0.27414 0.25980 -0.20547 D14 D22 D28 D9 D6 1 -0.19603 -0.19494 -0.19022 -0.18702 0.18101 RFO step: Lambda0=6.849990834D-07 Lambda=-3.42766975D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.470 Iteration 1 RMS(Cart)= 0.04569301 RMS(Int)= 0.00179651 Iteration 2 RMS(Cart)= 0.00209618 RMS(Int)= 0.00056241 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00056241 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00056241 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00004 0.00000 -0.00053 -0.00053 2.03254 R2 2.60876 -0.00307 0.00000 -0.00085 -0.00089 2.60786 R3 2.60181 0.00061 0.00000 0.00103 0.00103 2.60285 R4 1.98189 0.00328 0.00000 0.00734 0.00729 1.98919 R5 4.02958 0.02098 0.00000 0.14272 0.14268 4.17226 R6 2.02727 0.00030 0.00000 0.00042 0.00042 2.02769 R7 2.02667 0.00022 0.00000 0.00045 0.00045 2.02711 R8 1.98075 0.00302 0.00000 0.00753 0.00758 1.98832 R9 3.95216 0.02499 0.00000 0.16168 0.16172 4.11388 R10 2.03450 -0.00009 0.00000 -0.00059 -0.00059 2.03392 R11 2.60013 0.00109 0.00000 0.00373 0.00378 2.60390 R12 2.61002 -0.00342 0.00000 0.00085 0.00084 2.61086 R13 2.02104 0.00015 0.00000 0.00297 0.00297 2.02401 R14 2.02637 0.00027 0.00000 0.00118 0.00118 2.02755 R15 2.02677 0.00030 0.00000 0.00113 0.00113 2.02791 R16 2.02186 -0.00008 0.00000 0.00222 0.00222 2.02407 A1 2.05988 0.00054 0.00000 0.00624 0.00610 2.06598 A2 2.06435 0.00029 0.00000 0.00391 0.00378 2.06814 A3 2.15491 -0.00118 0.00000 -0.01478 -0.01589 2.13901 A4 1.35523 -0.00521 0.00000 -0.11419 -0.11440 1.24083 A5 2.13489 0.00007 0.00000 -0.00732 -0.00918 2.12571 A6 2.10680 -0.00042 0.00000 -0.00013 -0.00100 2.10580 A7 2.03044 -0.00028 0.00000 -0.00514 -0.00603 2.02440 A8 2.11493 -0.00026 0.00000 -0.00019 -0.00131 2.11362 A9 2.11993 0.00032 0.00000 -0.00259 -0.00453 2.11541 A10 2.04238 -0.00057 0.00000 -0.00716 -0.00828 2.03411 A11 1.37263 -0.00511 0.00000 -0.11738 -0.11723 1.25540 A12 2.06727 0.00079 0.00000 0.00404 0.00397 2.07124 A13 2.06285 0.00092 0.00000 0.00532 0.00525 2.06810 A14 2.14870 -0.00205 0.00000 -0.01366 -0.01462 2.13408 A15 1.52223 -0.00198 0.00000 -0.00610 -0.00607 1.51616 A16 1.95651 0.01176 0.00000 0.08465 0.08468 2.04119 A17 1.46453 -0.00021 0.00000 -0.00045 -0.00064 1.46389 A18 2.09978 -0.00026 0.00000 -0.00705 -0.00855 2.09122 A19 2.11730 -0.00098 0.00000 -0.00582 -0.00647 2.11084 A20 2.03692 -0.00124 0.00000 -0.00724 -0.00856 2.02836 A21 1.55115 -0.00084 0.00000 -0.00900 -0.00917 1.54199 A22 1.47464 -0.00236 0.00000 -0.00588 -0.00594 1.46870 A23 1.94329 0.01110 0.00000 0.08700 0.08712 2.03041 A24 2.10733 -0.00110 0.00000 -0.00456 -0.00503 2.10229 A25 2.10563 -0.00032 0.00000 -0.00820 -0.00958 2.09606 A26 2.03289 -0.00094 0.00000 -0.00823 -0.00930 2.02360 D1 -3.05476 0.00186 0.00000 0.04144 0.04135 -3.01341 D2 -0.07830 -0.00291 0.00000 -0.05237 -0.05231 -0.13061 D3 0.18526 0.00612 0.00000 0.09732 0.09727 0.28253 D4 -3.12147 0.00135 0.00000 0.00351 0.00361 -3.11786 D5 0.08910 0.00317 0.00000 0.05166 0.05162 0.14072 D6 3.11031 -0.00193 0.00000 -0.04920 -0.04920 3.06111 D7 3.13203 -0.00109 0.00000 -0.00423 -0.00424 3.12779 D8 -0.12994 -0.00618 0.00000 -0.10510 -0.10506 -0.23501 D9 -1.63414 -0.00342 0.00000 -0.05949 -0.05908 -1.69321 D10 1.66581 0.00118 0.00000 0.03002 0.03000 1.69582 D11 1.96962 0.00190 0.00000 0.02022 0.02007 1.98968 D12 -2.20115 0.00108 0.00000 0.01722 0.01671 -2.18445 D13 -0.17121 0.00010 0.00000 0.01352 0.01314 -0.15806 D14 1.61370 0.00325 0.00000 0.05982 0.05957 1.67327 D15 -1.64348 -0.00163 0.00000 -0.03659 -0.03642 -1.67990 D16 -2.03027 0.00001 0.00000 -0.00793 -0.00798 -2.03825 D17 0.09392 0.00112 0.00000 -0.00199 -0.00175 0.09217 D18 2.12534 0.00066 0.00000 -0.00304 -0.00246 2.12288 D19 -1.32249 0.00571 0.00000 0.05007 0.04997 -1.27252 D20 2.96976 -0.00685 0.00000 -0.04431 -0.04410 2.92567 D21 0.09383 0.00438 0.00000 0.04657 0.04641 0.14024 D22 1.71695 0.00184 0.00000 0.00017 0.00010 1.71704 D23 -0.27399 -0.01072 0.00000 -0.09421 -0.09397 -0.36796 D24 3.13326 0.00051 0.00000 -0.00333 -0.00346 3.12980 D25 1.34244 -0.00665 0.00000 -0.05406 -0.05396 1.28848 D26 -0.10463 -0.00349 0.00000 -0.04221 -0.04205 -0.14669 D27 -2.94589 0.00592 0.00000 0.04151 0.04124 -2.90465 D28 -1.69724 -0.00278 0.00000 -0.00421 -0.00411 -1.70135 D29 3.13887 0.00038 0.00000 0.00764 0.00780 -3.13651 D30 0.29761 0.00979 0.00000 0.09136 0.09110 0.38871 Item Value Threshold Converged? Maximum Force 0.024992 0.000450 NO RMS Force 0.005264 0.000300 NO Maximum Displacement 0.177305 0.001800 NO RMS Displacement 0.046777 0.001200 NO Predicted change in Energy=-1.507488D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.254196 -0.564908 1.795564 2 1 0 2.226099 0.453919 1.451967 3 1 0 1.013373 -2.208460 2.345390 4 1 0 0.125291 -0.746862 1.775894 5 6 0 1.062659 -1.251802 1.909032 6 6 0 3.479585 -1.178952 1.931635 7 1 0 4.391894 -0.624597 1.826406 8 1 0 3.562005 -2.148537 2.331862 9 6 0 2.355032 -3.018712 0.307935 10 1 0 2.399602 -4.023822 0.690288 11 1 0 3.536935 -1.399477 -0.395458 12 1 0 4.480816 -2.792549 0.298892 13 6 0 3.530229 -2.314345 0.161447 14 6 0 1.116174 -2.427620 0.150834 15 1 0 0.219136 -3.003092 0.276313 16 1 0 1.019244 -1.527540 -0.421618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075573 0.000000 3 H 2.131481 3.058950 0.000000 4 H 2.136757 2.441352 1.802577 0.000000 5 C 1.380021 2.114707 1.052631 1.073009 0.000000 6 C 1.377368 2.113664 2.704308 3.385593 2.418129 7 H 2.138754 2.448279 3.767276 4.268653 3.388808 8 H 2.122701 3.054773 2.549372 3.752971 2.688801 9 C 2.871299 3.658497 2.570560 3.505417 2.712142 10 H 3.634124 4.545374 2.820732 4.133944 3.310113 11 H 2.672546 2.926832 3.812488 4.096338 3.384453 12 H 3.487154 4.117388 4.068473 5.033584 4.080472 13 C 2.712771 3.321066 3.333974 4.081304 3.204989 14 C 2.733117 3.350843 2.207866 2.539215 2.115815 15 H 3.520558 4.166652 2.354427 2.710742 2.538566 16 H 2.714344 2.982113 2.849565 2.497532 2.347306 6 7 8 9 10 6 C 0.000000 7 H 1.072702 0.000000 8 H 1.052174 1.807372 0.000000 9 C 2.699210 3.490895 2.512024 0.000000 10 H 3.286425 4.100575 2.750025 1.076302 0.000000 11 H 2.338222 2.503612 2.828426 2.124518 3.059339 12 H 2.504398 2.653530 2.322053 2.137800 2.449628 13 C 2.103627 2.523847 2.176971 1.377926 2.116673 14 C 3.211874 4.097411 3.288899 1.381608 2.118032 15 H 4.086331 5.046973 4.016256 2.136188 2.442887 16 H 3.422366 4.152552 3.799069 2.130768 3.061560 11 12 13 14 15 11 H 0.000000 12 H 1.820353 0.000000 13 C 1.071060 1.072934 0.000000 14 C 2.686186 3.387612 2.416735 0.000000 15 H 3.745750 4.266938 3.383918 1.073121 0.000000 16 H 2.521082 3.755245 2.695194 1.071093 1.817838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.423109 0.023885 0.252237 2 1 0 -1.955733 0.027080 1.186667 3 1 0 -0.575371 1.304501 -1.225795 4 1 0 -1.298065 2.156045 0.189080 5 6 0 -0.999015 1.230983 -0.264985 6 6 0 -1.041301 -1.186714 -0.282378 7 1 0 -1.375038 -2.111699 0.146240 8 1 0 -0.582498 -1.244860 -1.227465 9 6 0 1.399686 -0.034687 -0.270024 10 1 0 1.896478 -0.054353 -1.224610 11 1 0 0.671570 -1.257043 1.307719 12 1 0 1.260689 -2.164913 -0.155973 13 6 0 0.984319 -1.226083 0.283805 14 6 0 1.048851 1.189719 0.265312 15 1 0 1.385062 2.100053 -0.192776 16 1 0 0.756320 1.262572 1.293106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6093144 3.9269280 2.4185412 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.2883823467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.000273 -0.006489 -0.000829 Ang= -0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724520. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.602455475 A.U. after 12 cycles NFock= 12 Conv=0.70D-08 -V/T= 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002473394 0.006870684 0.018646590 2 1 0.000071080 -0.000360884 -0.000861264 3 1 -0.001003807 -0.002855133 0.024793373 4 1 -0.000286638 0.000944069 0.002081867 5 6 0.001340808 -0.003100150 -0.020363070 6 6 -0.000646243 -0.004117246 -0.020655055 7 1 0.000168481 0.000936699 0.002559999 8 1 0.001992384 -0.002450056 0.027593360 9 6 -0.002120109 -0.010404381 -0.020604340 10 1 -0.000012751 0.001510855 0.003682204 11 1 0.002326149 -0.005571774 -0.009275917 12 1 0.000245405 -0.001015422 -0.002588456 13 6 -0.003018821 0.013267549 0.001819837 14 6 0.004716448 0.011897758 0.002677954 15 1 -0.000425296 -0.000272208 -0.001098851 16 1 -0.000873696 -0.005280359 -0.008408230 ------------------------------------------------------------------- Cartesian Forces: Max 0.027593360 RMS 0.008925166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018159462 RMS 0.003929209 Search for a saddle point. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.06678 0.00761 0.01256 0.01526 0.01689 Eigenvalues --- 0.01818 0.02086 0.02500 0.02880 0.03126 Eigenvalues --- 0.03515 0.03655 0.04776 0.05452 0.06251 Eigenvalues --- 0.07331 0.08868 0.08940 0.09307 0.09878 Eigenvalues --- 0.11995 0.12171 0.13431 0.15130 0.15667 Eigenvalues --- 0.17350 0.19739 0.26532 0.33910 0.35565 Eigenvalues --- 0.38944 0.39135 0.39819 0.39831 0.40262 Eigenvalues --- 0.40281 0.40335 0.40370 0.40882 0.46600 Eigenvalues --- 0.47488 0.54671 Eigenvectors required to have negative eigenvalues: A11 A4 A16 A23 D25 1 -0.30064 0.27447 0.27147 -0.26152 0.20632 D14 D22 D9 D28 D6 1 0.19758 0.19538 0.19088 0.19074 -0.18024 RFO step: Lambda0=6.937859459D-06 Lambda=-2.20924255D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.03921215 RMS(Int)= 0.00220785 Iteration 2 RMS(Cart)= 0.00192139 RMS(Int)= 0.00097320 Iteration 3 RMS(Cart)= 0.00000346 RMS(Int)= 0.00097318 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00097318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03254 -0.00007 0.00000 -0.00073 -0.00073 2.03181 R2 2.60786 -0.00043 0.00000 0.00226 0.00211 2.60997 R3 2.60285 0.00181 0.00000 0.00495 0.00486 2.60770 R4 1.98919 0.00444 0.00000 0.01467 0.01462 2.00381 R5 4.17226 0.01518 0.00000 0.15143 0.15140 4.32366 R6 2.02769 0.00044 0.00000 0.00096 0.00096 2.02865 R7 2.02711 0.00038 0.00000 0.00101 0.00101 2.02812 R8 1.98832 0.00415 0.00000 0.01360 0.01363 2.00196 R9 4.11388 0.01816 0.00000 0.17311 0.17315 4.28703 R10 2.03392 -0.00010 0.00000 -0.00101 -0.00101 2.03290 R11 2.60390 0.00149 0.00000 0.00698 0.00713 2.61103 R12 2.61086 -0.00121 0.00000 0.00342 0.00352 2.61438 R13 2.02401 0.00008 0.00000 0.00327 0.00327 2.02728 R14 2.02755 0.00034 0.00000 0.00184 0.00184 2.02939 R15 2.02791 0.00037 0.00000 0.00188 0.00188 2.02979 R16 2.02407 0.00014 0.00000 0.00282 0.00282 2.02689 A1 2.06598 0.00028 0.00000 0.00541 0.00503 2.07101 A2 2.06814 0.00017 0.00000 0.00293 0.00257 2.07070 A3 2.13901 -0.00100 0.00000 -0.01859 -0.02057 2.11844 A4 1.24083 -0.00315 0.00000 -0.10620 -0.10646 1.13437 A5 2.12571 -0.00052 0.00000 -0.01865 -0.02205 2.10366 A6 2.10580 -0.00038 0.00000 -0.00232 -0.00437 2.10142 A7 2.02440 -0.00025 0.00000 -0.00736 -0.00948 2.01492 A8 2.11362 -0.00034 0.00000 -0.00399 -0.00648 2.10714 A9 2.11541 -0.00031 0.00000 -0.01146 -0.01517 2.10024 A10 2.03411 -0.00039 0.00000 -0.01078 -0.01330 2.02081 A11 1.25540 -0.00292 0.00000 -0.11368 -0.11346 1.14194 A12 2.07124 0.00055 0.00000 0.00273 0.00233 2.07357 A13 2.06810 0.00062 0.00000 0.00412 0.00371 2.07181 A14 2.13408 -0.00166 0.00000 -0.01613 -0.01760 2.11648 A15 1.51616 -0.00060 0.00000 0.00734 0.00758 1.52374 A16 2.04119 0.00732 0.00000 0.06806 0.06806 2.10926 A17 1.46389 0.00035 0.00000 0.00884 0.00862 1.47251 A18 2.09122 -0.00028 0.00000 -0.00854 -0.01046 2.08076 A19 2.11084 -0.00102 0.00000 -0.01009 -0.01085 2.09999 A20 2.02836 -0.00121 0.00000 -0.01116 -0.01268 2.01568 A21 1.54199 0.00006 0.00000 0.00278 0.00294 1.54493 A22 1.46870 -0.00123 0.00000 0.00625 0.00607 1.47478 A23 2.03041 0.00703 0.00000 0.06695 0.06701 2.09742 A24 2.10229 -0.00108 0.00000 -0.00735 -0.00781 2.09448 A25 2.09606 -0.00031 0.00000 -0.00993 -0.01155 2.08450 A26 2.02360 -0.00089 0.00000 -0.01136 -0.01259 2.01101 D1 -3.01341 0.00228 0.00000 0.05840 0.05810 -2.95531 D2 -0.13061 -0.00312 0.00000 -0.07465 -0.07441 -0.20502 D3 0.28253 0.00644 0.00000 0.13615 0.13586 0.41839 D4 -3.11786 0.00104 0.00000 0.00310 0.00335 -3.11451 D5 0.14072 0.00330 0.00000 0.07221 0.07194 0.21266 D6 3.06111 -0.00243 0.00000 -0.07189 -0.07174 2.98937 D7 3.12779 -0.00086 0.00000 -0.00543 -0.00560 3.12219 D8 -0.23501 -0.00659 0.00000 -0.14953 -0.14928 -0.38429 D9 -1.69321 -0.00327 0.00000 -0.07615 -0.07537 -1.76858 D10 1.69582 0.00191 0.00000 0.05025 0.05006 1.74588 D11 1.98968 0.00182 0.00000 0.02432 0.02413 2.01381 D12 -2.18445 0.00084 0.00000 0.01593 0.01531 -2.16914 D13 -0.15806 0.00012 0.00000 0.01491 0.01443 -0.14364 D14 1.67327 0.00315 0.00000 0.08137 0.08072 1.75400 D15 -1.67990 -0.00232 0.00000 -0.05563 -0.05530 -1.73520 D16 -2.03825 -0.00032 0.00000 -0.01277 -0.01280 -2.05105 D17 0.09217 0.00087 0.00000 -0.00115 -0.00067 0.09150 D18 2.12288 0.00066 0.00000 -0.00022 0.00038 2.12326 D19 -1.27252 0.00371 0.00000 0.04588 0.04582 -1.22670 D20 2.92567 -0.00449 0.00000 -0.03693 -0.03665 2.88902 D21 0.14024 0.00391 0.00000 0.06231 0.06203 0.20228 D22 1.71704 -0.00003 0.00000 -0.02550 -0.02543 1.69162 D23 -0.36796 -0.00822 0.00000 -0.10831 -0.10789 -0.47585 D24 3.12980 0.00017 0.00000 -0.00907 -0.00921 3.12059 D25 1.28848 -0.00456 0.00000 -0.04864 -0.04856 1.23992 D26 -0.14669 -0.00328 0.00000 -0.05839 -0.05817 -0.20486 D27 -2.90465 0.00377 0.00000 0.03012 0.02983 -2.87482 D28 -1.70135 -0.00083 0.00000 0.02272 0.02273 -1.67862 D29 -3.13651 0.00046 0.00000 0.01298 0.01312 -3.12339 D30 0.38871 0.00751 0.00000 0.10149 0.10112 0.48983 Item Value Threshold Converged? Maximum Force 0.018159 0.000450 NO RMS Force 0.003929 0.000300 NO Maximum Displacement 0.177731 0.001800 NO RMS Displacement 0.039921 0.001200 NO Predicted change in Energy=-1.165505D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.252274 -0.576917 1.799756 2 1 0 2.224952 0.425552 1.412029 3 1 0 1.030612 -2.199039 2.429163 4 1 0 0.126507 -0.780157 1.777707 5 6 0 1.068207 -1.280791 1.900209 6 6 0 3.474519 -1.205677 1.922244 7 1 0 4.388491 -0.651613 1.824762 8 1 0 3.550259 -2.134593 2.425913 9 6 0 2.353698 -3.007252 0.288755 10 1 0 2.396650 -4.001031 0.698426 11 1 0 3.537026 -1.406277 -0.448610 12 1 0 4.476288 -2.772411 0.291124 13 6 0 3.526573 -2.287844 0.162622 14 6 0 1.119280 -2.397846 0.151560 15 1 0 0.220053 -2.973204 0.270222 16 1 0 1.026882 -1.528255 -0.469499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075186 0.000000 3 H 2.126003 3.057694 0.000000 4 H 2.135574 2.447637 1.804169 0.000000 5 C 1.381139 2.118487 1.060370 1.073518 0.000000 6 C 1.379937 2.117226 2.686339 3.378038 2.407585 7 H 2.137669 2.451843 3.746356 4.264181 3.380214 8 H 2.122073 3.055936 2.520473 3.738549 2.676925 9 C 2.863553 3.614203 2.642935 3.483864 2.688854 10 H 3.599767 4.487020 2.847575 4.085636 3.257106 11 H 2.719113 2.922177 3.897712 4.120698 3.409951 12 H 3.470216 4.068404 4.095442 5.009950 4.053282 13 C 2.689111 3.258490 3.372671 4.054882 3.174417 14 C 2.704812 3.283728 2.287982 2.499374 2.075618 15 H 3.494508 4.107906 2.432563 2.662840 2.498096 16 H 2.748845 2.965280 2.975266 2.533824 2.382952 6 7 8 9 10 6 C 0.000000 7 H 1.073235 0.000000 8 H 1.059389 1.806446 0.000000 9 C 2.677723 3.471129 2.600141 0.000000 10 H 3.236284 4.056435 2.792600 1.075765 0.000000 11 H 2.380146 2.542191 2.965384 2.122992 3.057596 12 H 2.473610 2.618690 2.412812 2.135543 2.449549 13 C 2.066413 2.486537 2.268597 1.381699 2.121042 14 C 3.178638 4.066531 3.339408 1.383469 2.121541 15 H 4.055229 5.018193 4.054694 2.133997 2.444864 16 H 3.437356 4.163238 3.888250 2.126692 3.058583 11 12 13 14 15 11 H 0.000000 12 H 1.815418 0.000000 13 C 1.072789 1.073907 0.000000 14 C 2.681214 3.380721 2.409830 0.000000 15 H 3.738220 4.261020 3.378516 1.074117 0.000000 16 H 2.513192 3.744979 2.687937 1.072585 1.812744 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.414028 0.016881 0.268313 2 1 0 -1.884933 0.015944 1.234890 3 1 0 -0.674932 1.283817 -1.270681 4 1 0 -1.286280 2.147220 0.190762 5 6 0 -0.986928 1.219701 -0.259279 6 6 0 -1.016048 -1.187658 -0.274754 7 1 0 -1.340024 -2.116468 0.154414 8 1 0 -0.677102 -1.236647 -1.277262 9 6 0 1.396235 -0.025305 -0.279936 10 1 0 1.846106 -0.040141 -1.257006 11 1 0 0.745449 -1.253765 1.324576 12 1 0 1.258678 -2.153387 -0.166404 13 6 0 0.975043 -1.217449 0.277273 14 6 0 1.022233 1.191864 0.260998 15 1 0 1.347644 2.106583 -0.198484 16 1 0 0.806351 1.258644 1.309508 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6127379 3.9871602 2.4554931 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8246566993 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.02D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999977 -0.000154 -0.006128 -0.003003 Ang= -0.78 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724565. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613411126 A.U. after 12 cycles NFock= 12 Conv=0.67D-08 -V/T= 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001446962 0.005831525 0.012221243 2 1 -0.000006397 -0.000147331 -0.000619997 3 1 -0.001067706 -0.001000898 0.015090504 4 1 -0.000371662 0.000873373 0.001563370 5 6 -0.000296639 -0.003517496 -0.013922660 6 6 0.000800311 -0.003903629 -0.015273434 7 1 0.000253656 0.001072213 0.002023038 8 1 0.001533321 -0.000899376 0.017150333 9 6 -0.001205441 -0.006935771 -0.014326028 10 1 -0.000010526 0.001184270 0.002893296 11 1 0.001864109 -0.003094648 -0.004177783 12 1 0.000252369 -0.000805849 -0.002123409 13 6 -0.001578445 0.007686761 0.002191299 14 6 0.002465046 0.006730564 0.002193228 15 1 -0.000304517 -0.000274710 -0.000986065 16 1 -0.000880515 -0.002798996 -0.003896934 ------------------------------------------------------------------- Cartesian Forces: Max 0.017150333 RMS 0.005818310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009767092 RMS 0.002325142 Search for a saddle point. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.06648 0.00757 0.01480 0.01677 0.01770 Eigenvalues --- 0.01900 0.02155 0.02488 0.02867 0.03101 Eigenvalues --- 0.03480 0.03622 0.04712 0.05377 0.06425 Eigenvalues --- 0.07287 0.08758 0.08877 0.09247 0.09787 Eigenvalues --- 0.11622 0.11852 0.13209 0.14912 0.15455 Eigenvalues --- 0.17291 0.19438 0.26561 0.33728 0.35422 Eigenvalues --- 0.38936 0.39131 0.39827 0.39842 0.40259 Eigenvalues --- 0.40279 0.40337 0.40377 0.40932 0.46536 Eigenvalues --- 0.47425 0.54882 Eigenvectors required to have negative eigenvalues: A11 A16 A4 A23 D25 1 -0.29435 0.27003 0.26976 -0.26170 0.20529 D14 D22 D9 D28 D6 1 0.19861 0.19537 0.19235 0.19023 -0.18098 RFO step: Lambda0=3.237037796D-06 Lambda=-9.78209150D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.881 Iteration 1 RMS(Cart)= 0.03791468 RMS(Int)= 0.00269602 Iteration 2 RMS(Cart)= 0.00225164 RMS(Int)= 0.00130491 Iteration 3 RMS(Cart)= 0.00000633 RMS(Int)= 0.00130489 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130489 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03181 0.00009 0.00000 -0.00005 -0.00005 2.03176 R2 2.60997 0.00173 0.00000 0.00846 0.00843 2.61841 R3 2.60770 0.00297 0.00000 0.01132 0.01130 2.61900 R4 2.00381 0.00334 0.00000 0.01809 0.01807 2.02188 R5 4.32366 0.00830 0.00000 0.15545 0.15548 4.47914 R6 2.02865 0.00055 0.00000 0.00251 0.00251 2.03116 R7 2.02812 0.00059 0.00000 0.00251 0.00251 2.03063 R8 2.00196 0.00376 0.00000 0.01903 0.01904 2.02099 R9 4.28703 0.00977 0.00000 0.17112 0.17109 4.45811 R10 2.03290 0.00001 0.00000 -0.00053 -0.00053 2.03237 R11 2.61103 0.00172 0.00000 0.00889 0.00891 2.61994 R12 2.61438 0.00018 0.00000 0.00471 0.00474 2.61912 R13 2.02728 -0.00014 0.00000 0.00229 0.00229 2.02956 R14 2.02939 0.00033 0.00000 0.00273 0.00273 2.03212 R15 2.02979 0.00029 0.00000 0.00250 0.00250 2.03229 R16 2.02689 0.00006 0.00000 0.00209 0.00209 2.02898 A1 2.07101 -0.00017 0.00000 -0.00240 -0.00313 2.06788 A2 2.07070 -0.00013 0.00000 -0.00360 -0.00431 2.06639 A3 2.11844 -0.00027 0.00000 -0.01168 -0.01373 2.10471 A4 1.13437 -0.00287 0.00000 -0.10995 -0.10987 1.02450 A5 2.10366 -0.00051 0.00000 -0.01839 -0.02250 2.08116 A6 2.10142 -0.00035 0.00000 -0.01325 -0.01613 2.08529 A7 2.01492 -0.00035 0.00000 -0.01741 -0.02035 1.99457 A8 2.10714 -0.00025 0.00000 -0.01496 -0.01904 2.08810 A9 2.10024 -0.00095 0.00000 -0.01928 -0.02445 2.07578 A10 2.02081 -0.00013 0.00000 -0.01927 -0.02346 1.99734 A11 1.14194 -0.00281 0.00000 -0.11806 -0.11813 1.02380 A12 2.07357 0.00003 0.00000 -0.00348 -0.00418 2.06939 A13 2.07181 0.00008 0.00000 -0.00141 -0.00214 2.06967 A14 2.11648 -0.00063 0.00000 -0.01174 -0.01367 2.10282 A15 1.52374 0.00057 0.00000 0.02782 0.02801 1.55175 A16 2.10926 0.00289 0.00000 0.04298 0.04282 2.15207 A17 1.47251 0.00059 0.00000 0.01270 0.01287 1.48537 A18 2.08076 -0.00022 0.00000 -0.00668 -0.00879 2.07196 A19 2.09999 -0.00065 0.00000 -0.01551 -0.01639 2.08360 A20 2.01568 -0.00098 0.00000 -0.01670 -0.01804 1.99764 A21 1.54493 0.00074 0.00000 0.01720 0.01746 1.56239 A22 1.47478 -0.00045 0.00000 0.00828 0.00822 1.48300 A23 2.09742 0.00292 0.00000 0.04298 0.04291 2.14033 A24 2.09448 -0.00069 0.00000 -0.01122 -0.01164 2.08284 A25 2.08450 -0.00019 0.00000 -0.00717 -0.00871 2.07579 A26 2.01101 -0.00068 0.00000 -0.01426 -0.01515 1.99586 D1 -2.95531 0.00155 0.00000 0.06500 0.06458 -2.89072 D2 -0.20502 -0.00213 0.00000 -0.08441 -0.08393 -0.28895 D3 0.41839 0.00439 0.00000 0.15312 0.15248 0.57087 D4 -3.11451 0.00071 0.00000 0.00370 0.00397 -3.11054 D5 0.21266 0.00239 0.00000 0.08705 0.08633 0.29899 D6 2.98937 -0.00186 0.00000 -0.08794 -0.08737 2.90200 D7 3.12219 -0.00046 0.00000 -0.00090 -0.00134 3.12085 D8 -0.38429 -0.00471 0.00000 -0.17589 -0.17504 -0.55932 D9 -1.76858 -0.00185 0.00000 -0.07579 -0.07514 -1.84372 D10 1.74588 0.00165 0.00000 0.06568 0.06507 1.81095 D11 2.01381 0.00111 0.00000 0.01566 0.01546 2.02927 D12 -2.16914 0.00035 0.00000 0.00146 0.00111 -2.16803 D13 -0.14364 -0.00020 0.00000 -0.00265 -0.00333 -0.14697 D14 1.75400 0.00201 0.00000 0.09149 0.09057 1.84456 D15 -1.73520 -0.00205 0.00000 -0.07433 -0.07355 -1.80875 D16 -2.05105 -0.00008 0.00000 0.00392 0.00406 -2.04699 D17 0.09150 0.00098 0.00000 0.02886 0.02966 0.12116 D18 2.12326 0.00072 0.00000 0.02502 0.02530 2.14856 D19 -1.22670 0.00172 0.00000 0.04332 0.04335 -1.18335 D20 2.88902 -0.00200 0.00000 -0.02360 -0.02334 2.86568 D21 0.20228 0.00284 0.00000 0.07679 0.07630 0.27857 D22 1.69162 -0.00094 0.00000 -0.04265 -0.04240 1.64921 D23 -0.47585 -0.00467 0.00000 -0.10957 -0.10909 -0.58493 D24 3.12059 0.00017 0.00000 -0.00919 -0.00945 3.11114 D25 1.23992 -0.00234 0.00000 -0.05136 -0.05139 1.18853 D26 -0.20486 -0.00231 0.00000 -0.07214 -0.07190 -0.27676 D27 -2.87482 0.00159 0.00000 0.00917 0.00895 -2.86587 D28 -1.67862 0.00033 0.00000 0.03479 0.03463 -1.64399 D29 -3.12339 0.00036 0.00000 0.01400 0.01412 -3.10928 D30 0.48983 0.00427 0.00000 0.09532 0.09496 0.58479 Item Value Threshold Converged? Maximum Force 0.009767 0.000450 NO RMS Force 0.002325 0.000300 NO Maximum Displacement 0.178346 0.001800 NO RMS Displacement 0.038607 0.001200 NO Predicted change in Energy=-5.979860D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248797 -0.594698 1.805389 2 1 0 2.218094 0.389745 1.374230 3 1 0 1.030613 -2.184583 2.513447 4 1 0 0.128552 -0.806810 1.782791 5 6 0 1.068931 -1.316329 1.889406 6 6 0 3.474790 -1.233611 1.902798 7 1 0 4.380419 -0.661730 1.816376 8 1 0 3.557623 -2.102860 2.520290 9 6 0 2.351751 -2.998127 0.260328 10 1 0 2.390161 -3.980571 0.696209 11 1 0 3.553194 -1.414291 -0.484256 12 1 0 4.470461 -2.769968 0.281831 13 6 0 3.526511 -2.267784 0.167135 14 6 0 1.121881 -2.368339 0.152086 15 1 0 0.222059 -2.947887 0.257062 16 1 0 1.028433 -1.519512 -0.498740 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075160 0.000000 3 H 2.124394 3.055338 0.000000 4 H 2.130949 2.442305 1.801619 0.000000 5 C 1.385602 2.120535 1.069935 1.074844 0.000000 6 C 1.385914 2.119895 2.692813 3.375481 2.407318 7 H 2.132704 2.444738 3.745156 4.254475 3.376357 8 H 2.121005 3.053010 2.528341 3.739275 2.685188 9 C 2.859070 3.568797 2.735654 3.473093 2.669825 10 H 3.565725 4.425943 2.894182 4.045774 3.204301 11 H 2.759648 2.913933 3.992867 4.151711 3.437357 12 H 3.462488 4.031163 4.141901 4.995903 4.033332 13 C 2.667517 3.198670 3.426603 4.036200 3.148203 14 C 2.673790 3.209726 2.370257 2.466632 2.031701 15 H 3.470228 4.046234 2.515485 2.630742 2.458398 16 H 2.766511 2.927212 3.084735 2.554039 2.397116 6 7 8 9 10 6 C 0.000000 7 H 1.074561 0.000000 8 H 1.069463 1.802594 0.000000 9 C 2.659405 3.463456 2.713495 0.000000 10 H 3.190307 4.028723 2.866362 1.075483 0.000000 11 H 2.395165 2.558037 3.082441 2.122830 3.054822 12 H 2.445258 2.609139 2.507789 2.131068 2.442318 13 C 2.021067 2.455314 2.359132 1.386414 2.122463 14 C 3.144643 4.037381 3.407595 1.385976 2.122238 15 H 4.028331 4.994991 4.118526 2.130287 2.441301 16 H 3.440027 4.163096 3.981412 2.124537 3.055980 11 12 13 14 15 11 H 0.000000 12 H 1.807243 0.000000 13 C 1.073999 1.075354 0.000000 14 C 2.688200 3.375075 2.406778 0.000000 15 H 3.741380 4.252198 3.374911 1.075442 0.000000 16 H 2.526994 3.744395 2.691411 1.073692 1.806026 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.404542 -0.028300 0.279580 2 1 0 -1.811757 -0.040623 1.274564 3 1 0 -0.819876 1.257168 -1.307490 4 1 0 -1.345233 2.100166 0.195568 5 6 0 -1.006137 1.185777 -0.256314 6 6 0 -0.951703 -1.220918 -0.262044 7 1 0 -1.255137 -2.153316 0.177550 8 1 0 -0.753979 -1.270310 -1.311909 9 6 0 1.397838 0.024711 -0.284456 10 1 0 1.800730 0.029143 -1.281613 11 1 0 0.842057 -1.243009 1.325015 12 1 0 1.327712 -2.103039 -0.188464 13 6 0 0.999311 -1.184543 0.264201 14 6 0 0.958876 1.221889 0.258689 15 1 0 1.255197 2.148526 -0.199691 16 1 0 0.798430 1.283600 1.318530 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6045542 4.0529063 2.4854904 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.2400486950 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.08D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999834 -0.000264 -0.005834 -0.017231 Ang= -2.08 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618854278 A.U. after 12 cycles NFock= 12 Conv=0.63D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001333551 0.003569909 0.004672595 2 1 -0.000130480 0.000231211 -0.000308774 3 1 -0.000437084 -0.000685508 0.003690534 4 1 -0.000383620 0.000396119 0.000176016 5 6 0.000138220 0.000336151 -0.003479493 6 6 0.000773751 -0.001408294 -0.004842065 7 1 0.000385393 0.000664987 0.000502893 8 1 0.001049179 -0.000508806 0.004639842 9 6 -0.001211684 -0.003819183 -0.006337859 10 1 -0.000066439 0.000452421 0.001278303 11 1 0.001011886 -0.000451718 -0.000470081 12 1 0.000161214 -0.000314379 -0.001247538 13 6 0.000739472 0.001899646 0.002043709 14 6 0.000007916 0.000084190 0.000912145 15 1 -0.000123942 -0.000127250 -0.000746561 16 1 -0.000580231 -0.000319495 -0.000483664 ------------------------------------------------------------------- Cartesian Forces: Max 0.006337859 RMS 0.001961954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003316629 RMS 0.001104402 Search for a saddle point. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06603 0.00753 0.01472 0.01666 0.01749 Eigenvalues --- 0.02036 0.02178 0.02486 0.02848 0.03068 Eigenvalues --- 0.03442 0.03581 0.04641 0.05311 0.06803 Eigenvalues --- 0.07272 0.08527 0.08840 0.09188 0.09669 Eigenvalues --- 0.11093 0.11313 0.12927 0.14556 0.15164 Eigenvalues --- 0.17206 0.18986 0.26610 0.33462 0.35296 Eigenvalues --- 0.38922 0.39126 0.39827 0.39858 0.40254 Eigenvalues --- 0.40276 0.40336 0.40378 0.41012 0.46432 Eigenvalues --- 0.47332 0.54986 Eigenvectors required to have negative eigenvalues: A11 A16 A23 A4 D14 1 -0.29221 0.27051 -0.25922 0.25706 0.20533 D25 D22 D28 D9 D6 1 0.20161 0.19383 0.19162 0.18905 -0.18662 RFO step: Lambda0=1.680880521D-05 Lambda=-1.30071436D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02515463 RMS(Int)= 0.00047995 Iteration 2 RMS(Cart)= 0.00040512 RMS(Int)= 0.00028858 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00028858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03176 0.00034 0.00000 0.00084 0.00084 2.03260 R2 2.61841 0.00128 0.00000 0.00586 0.00583 2.62424 R3 2.61900 0.00292 0.00000 0.00546 0.00542 2.62442 R4 2.02188 0.00244 0.00000 0.00645 0.00645 2.02833 R5 4.47914 0.00266 0.00000 0.04638 0.04640 4.52554 R6 2.03116 0.00051 0.00000 0.00167 0.00167 2.03284 R7 2.03063 0.00064 0.00000 0.00258 0.00258 2.03321 R8 2.02099 0.00264 0.00000 0.01271 0.01271 2.03370 R9 4.45811 0.00257 0.00000 0.05198 0.05197 4.51008 R10 2.03237 0.00010 0.00000 0.00010 0.00010 2.03247 R11 2.61994 0.00259 0.00000 0.00528 0.00531 2.62525 R12 2.61912 0.00087 0.00000 0.00622 0.00625 2.62537 R13 2.02956 -0.00005 0.00000 0.00124 0.00124 2.03080 R14 2.03212 0.00016 0.00000 0.00132 0.00132 2.03345 R15 2.03229 0.00010 0.00000 0.00060 0.00060 2.03289 R16 2.02898 0.00009 0.00000 0.00122 0.00122 2.03020 A1 2.06788 -0.00012 0.00000 -0.00219 -0.00241 2.06547 A2 2.06639 0.00020 0.00000 -0.00116 -0.00137 2.06502 A3 2.10471 -0.00045 0.00000 -0.01074 -0.01150 2.09321 A4 1.02450 0.00332 0.00000 -0.01271 -0.01273 1.01176 A5 2.08116 -0.00010 0.00000 -0.01459 -0.01549 2.06568 A6 2.08529 -0.00020 0.00000 -0.00602 -0.00650 2.07879 A7 1.99457 -0.00015 0.00000 -0.00849 -0.00898 1.98559 A8 2.08810 -0.00030 0.00000 -0.00904 -0.00957 2.07853 A9 2.07578 -0.00030 0.00000 -0.00862 -0.00960 2.06618 A10 1.99734 -0.00018 0.00000 -0.01355 -0.01412 1.98322 A11 1.02380 0.00258 0.00000 -0.00729 -0.00728 1.01652 A12 2.06939 -0.00011 0.00000 -0.00621 -0.00663 2.06276 A13 2.06967 -0.00004 0.00000 -0.00459 -0.00502 2.06464 A14 2.10282 -0.00020 0.00000 -0.00556 -0.00637 2.09645 A15 1.55175 0.00093 0.00000 0.04020 0.04037 1.59212 A16 2.15207 -0.00030 0.00000 -0.02114 -0.02130 2.13078 A17 1.48537 0.00050 0.00000 0.01107 0.01124 1.49661 A18 2.07196 0.00019 0.00000 -0.00123 -0.00141 2.07056 A19 2.08360 -0.00029 0.00000 -0.00779 -0.00807 2.07553 A20 1.99764 -0.00057 0.00000 -0.00880 -0.00896 1.98867 A21 1.56239 0.00058 0.00000 0.01380 0.01400 1.57639 A22 1.48300 0.00064 0.00000 0.02384 0.02383 1.50683 A23 2.14033 -0.00045 0.00000 0.00118 0.00117 2.14151 A24 2.08284 -0.00016 0.00000 -0.00403 -0.00426 2.07858 A25 2.07579 0.00011 0.00000 -0.00690 -0.00724 2.06855 A26 1.99586 -0.00039 0.00000 -0.00972 -0.00997 1.98589 D1 -2.89072 0.00032 0.00000 0.02581 0.02571 -2.86501 D2 -0.28895 -0.00066 0.00000 -0.03594 -0.03582 -0.32477 D3 0.57087 0.00159 0.00000 0.07546 0.07528 0.64615 D4 -3.11054 0.00061 0.00000 0.01371 0.01374 -3.09679 D5 0.29899 0.00083 0.00000 0.02872 0.02859 0.32758 D6 2.90200 -0.00082 0.00000 -0.03879 -0.03871 2.86329 D7 3.12085 -0.00050 0.00000 -0.02107 -0.02115 3.09970 D8 -0.55932 -0.00215 0.00000 -0.08858 -0.08845 -0.64778 D9 -1.84372 -0.00056 0.00000 -0.04321 -0.04298 -1.88671 D10 1.81095 0.00038 0.00000 0.01461 0.01451 1.82546 D11 2.02927 0.00019 0.00000 0.01584 0.01551 2.04478 D12 -2.16803 -0.00007 0.00000 0.00891 0.00894 -2.15909 D13 -0.14697 -0.00021 0.00000 0.01338 0.01326 -0.13371 D14 1.84456 0.00081 0.00000 0.03735 0.03705 1.88161 D15 -1.80875 -0.00079 0.00000 -0.02554 -0.02546 -1.83421 D16 -2.04699 -0.00014 0.00000 0.01308 0.01369 -2.03330 D17 0.12116 0.00070 0.00000 0.03398 0.03396 0.15512 D18 2.14856 0.00029 0.00000 0.02609 0.02596 2.17452 D19 -1.18335 0.00029 0.00000 0.01163 0.01179 -1.17156 D20 2.86568 -0.00006 0.00000 0.01035 0.01026 2.87595 D21 0.27857 0.00142 0.00000 0.04785 0.04768 0.32626 D22 1.64921 -0.00099 0.00000 -0.04867 -0.04840 1.60082 D23 -0.58493 -0.00134 0.00000 -0.04995 -0.04992 -0.63486 D24 3.11114 0.00015 0.00000 -0.01245 -0.01250 3.09864 D25 1.18853 0.00013 0.00000 -0.01595 -0.01594 1.17259 D26 -0.27676 -0.00095 0.00000 -0.05143 -0.05135 -0.32810 D27 -2.86587 0.00004 0.00000 -0.00783 -0.00788 -2.87375 D28 -1.64399 0.00142 0.00000 0.04464 0.04459 -1.59940 D29 -3.10928 0.00034 0.00000 0.00916 0.00918 -3.10009 D30 0.58479 0.00133 0.00000 0.05276 0.05266 0.63745 Item Value Threshold Converged? Maximum Force 0.003317 0.000450 NO RMS Force 0.001104 0.000300 NO Maximum Displacement 0.067924 0.001800 NO RMS Displacement 0.025225 0.001200 NO Predicted change in Energy=-6.753600D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246168 -0.573950 1.835205 2 1 0 2.206833 0.413334 1.410174 3 1 0 1.043195 -2.176532 2.528684 4 1 0 0.129197 -0.810178 1.795483 5 6 0 1.073858 -1.316544 1.887158 6 6 0 3.476248 -1.215565 1.898112 7 1 0 4.375901 -0.630975 1.817516 8 1 0 3.574363 -2.071581 2.542933 9 6 0 2.346106 -3.019873 0.227887 10 1 0 2.377533 -3.997385 0.675392 11 1 0 3.568583 -1.434738 -0.485262 12 1 0 4.463783 -2.803325 0.274299 13 6 0 3.525312 -2.287985 0.166640 14 6 0 1.119261 -2.373504 0.143200 15 1 0 0.216291 -2.951574 0.231176 16 1 0 1.029636 -1.526981 -0.512214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075605 0.000000 3 H 2.120454 3.051643 0.000000 4 H 2.130481 2.441725 1.799972 0.000000 5 C 1.388688 2.122174 1.073348 1.075730 0.000000 6 C 1.388785 2.121981 2.690878 3.373073 2.404536 7 H 2.130570 2.441591 3.741849 4.250541 3.373180 8 H 2.123177 3.054191 2.533383 3.744194 2.693074 9 C 2.928481 3.633746 2.775333 3.500685 2.696873 10 H 3.616951 4.474761 2.920728 4.058067 3.217896 11 H 2.806120 2.976981 4.001464 4.173878 3.444706 12 H 3.510607 4.090346 4.144339 5.007522 4.037750 13 C 2.712608 3.252982 3.428204 4.046065 3.148572 14 C 2.714995 3.248769 2.394811 2.480777 2.039759 15 H 3.513745 4.083491 2.561836 2.653341 2.480125 16 H 2.810444 2.974254 3.109528 2.578771 2.408988 6 7 8 9 10 6 C 0.000000 7 H 1.075926 0.000000 8 H 1.076190 1.801122 0.000000 9 C 2.705993 3.514801 2.786990 0.000000 10 H 3.231214 4.078068 2.937488 1.075536 0.000000 11 H 2.395211 2.569161 3.094442 2.125014 3.054976 12 H 2.476485 2.666149 2.544253 2.129226 2.437026 13 C 2.037275 2.488891 2.386631 1.389222 2.120913 14 C 3.158469 4.055299 3.446361 1.389285 2.122137 15 H 4.052125 5.020360 4.170762 2.130913 2.441724 16 H 3.448559 4.174681 4.013247 2.123575 3.054526 11 12 13 14 15 11 H 0.000000 12 H 1.803148 0.000000 13 C 1.074653 1.076054 0.000000 14 C 2.697299 3.374575 2.407684 0.000000 15 H 3.748591 4.250297 3.375520 1.075760 0.000000 16 H 2.540765 3.747135 2.695991 1.074338 1.801006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442378 0.046739 0.269070 2 1 0 -1.857831 0.065290 1.261029 3 1 0 -0.769945 1.283219 -1.316893 4 1 0 -1.243899 2.166016 0.178413 5 6 0 -0.943505 1.230263 -0.258994 6 6 0 -1.024789 -1.172871 -0.247547 7 1 0 -1.389945 -2.081974 0.197213 8 1 0 -0.856430 -1.248671 -1.307781 9 6 0 1.433857 -0.042940 -0.274286 10 1 0 1.826677 -0.053378 -1.275465 11 1 0 0.787630 -1.298975 1.313308 12 1 0 1.244897 -2.162536 -0.202117 13 6 0 0.949139 -1.233349 0.252889 14 6 0 1.027967 1.173030 0.261236 15 1 0 1.383308 2.085469 -0.184239 16 1 0 0.873790 1.240313 1.322322 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6194726 3.9406894 2.4394758 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.0026930094 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.14D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999672 0.000534 0.001150 0.025592 Ang= 2.94 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724581. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618789924 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000055366 -0.003356365 -0.007686696 2 1 -0.000041454 0.000208075 -0.000086847 3 1 -0.000621696 -0.000758906 0.000143556 4 1 -0.000254381 -0.000121604 -0.000604404 5 6 -0.002095127 -0.001279484 0.001843587 6 6 0.001772819 -0.003858896 0.004048208 7 1 0.000211502 -0.000395566 -0.001270642 8 1 0.000290582 0.001219041 -0.000594230 9 6 -0.000082692 0.004033545 0.005144413 10 1 -0.000121873 -0.000412087 -0.000197854 11 1 0.000308887 -0.000379743 0.000018884 12 1 0.000147426 0.000599588 0.000442848 13 6 0.001061252 0.002347917 -0.001625773 14 6 -0.000153391 0.001469075 -0.001039659 15 1 -0.000203692 0.000207747 0.000802211 16 1 -0.000273528 0.000477662 0.000662398 ------------------------------------------------------------------- Cartesian Forces: Max 0.007686696 RMS 0.001921468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014727928 RMS 0.002727724 Search for a saddle point. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06549 -0.01311 0.00887 0.01665 0.01756 Eigenvalues --- 0.01860 0.02040 0.02477 0.02842 0.03067 Eigenvalues --- 0.03419 0.03560 0.04605 0.05297 0.07129 Eigenvalues --- 0.08408 0.08665 0.08913 0.09187 0.09801 Eigenvalues --- 0.10845 0.11086 0.13032 0.14274 0.15033 Eigenvalues --- 0.17374 0.18759 0.30631 0.33562 0.35643 Eigenvalues --- 0.38920 0.39123 0.39829 0.39953 0.40259 Eigenvalues --- 0.40273 0.40335 0.40384 0.42399 0.46508 Eigenvalues --- 0.47347 0.54960 Eigenvectors required to have negative eigenvalues: A11 A16 A4 A23 D14 1 -0.28026 0.26439 0.26379 -0.26168 0.21083 D25 D28 D6 D8 D22 1 0.20057 0.19944 -0.19515 -0.18741 0.18647 RFO step: Lambda0=7.248147785D-06 Lambda=-1.50211549D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.592 Iteration 1 RMS(Cart)= 0.08909718 RMS(Int)= 0.00445159 Iteration 2 RMS(Cart)= 0.00589524 RMS(Int)= 0.00120440 Iteration 3 RMS(Cart)= 0.00003149 RMS(Int)= 0.00120426 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00120426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03260 0.00023 0.00000 0.00184 0.00184 2.03444 R2 2.62424 0.00105 0.00000 0.00994 0.01107 2.63532 R3 2.62442 0.00169 0.00000 0.01721 0.01884 2.64326 R4 2.02833 -0.00117 0.00000 0.01434 0.01400 2.04233 R5 4.52554 -0.00273 0.00000 0.09081 0.09091 4.61645 R6 2.03284 0.00022 0.00000 0.00346 0.00346 2.03630 R7 2.03321 0.00006 0.00000 0.00410 0.00410 2.03730 R8 2.03370 -0.00357 0.00000 0.00610 0.00675 2.04045 R9 4.51008 -0.00216 0.00000 0.12351 0.12328 4.63336 R10 2.03247 0.00029 0.00000 0.00246 0.00246 2.03493 R11 2.62525 0.00052 0.00000 0.00738 0.00621 2.63146 R12 2.62537 0.00033 0.00000 0.00216 0.00054 2.62591 R13 2.03080 -0.00030 0.00000 -0.00072 -0.00072 2.03008 R14 2.03345 -0.00011 0.00000 0.00239 0.00239 2.03583 R15 2.03289 0.00012 0.00000 0.00234 0.00234 2.03523 R16 2.03020 0.00000 0.00000 -0.00035 -0.00035 2.02986 A1 2.06547 -0.00091 0.00000 -0.01553 -0.01689 2.04858 A2 2.06502 -0.00076 0.00000 -0.01746 -0.01880 2.04622 A3 2.09321 0.00244 0.00000 0.01761 0.02016 2.11337 A4 1.01176 -0.01463 0.00000 -0.16462 -0.16439 0.84737 A5 2.06568 -0.00012 0.00000 -0.00159 -0.00464 2.06103 A6 2.07879 0.00068 0.00000 -0.01719 -0.01795 2.06084 A7 1.98559 0.00072 0.00000 -0.01683 -0.01603 1.96955 A8 2.07853 0.00017 0.00000 -0.03424 -0.03608 2.04245 A9 2.06618 0.00073 0.00000 0.01587 0.01369 2.07987 A10 1.98322 0.00050 0.00000 -0.02981 -0.03004 1.95318 A11 1.01652 -0.01473 0.00000 -0.16388 -0.16262 0.85390 A12 2.06276 -0.00043 0.00000 -0.01815 -0.01825 2.04451 A13 2.06464 -0.00092 0.00000 -0.01867 -0.01919 2.04546 A14 2.09645 0.00182 0.00000 0.00938 0.00680 2.10325 A15 1.59212 -0.00109 0.00000 0.05304 0.05318 1.64530 A16 2.13078 0.00108 0.00000 0.02155 0.01988 2.15066 A17 1.49661 -0.00049 0.00000 -0.02037 -0.01979 1.47682 A18 2.07056 -0.00017 0.00000 0.00416 0.00256 2.07311 A19 2.07553 0.00099 0.00000 -0.01660 -0.01711 2.05843 A20 1.98867 -0.00035 0.00000 -0.02344 -0.02371 1.96497 A21 1.57639 0.00023 0.00000 0.01506 0.01462 1.59102 A22 1.50683 -0.00132 0.00000 -0.00090 -0.00110 1.50572 A23 2.14151 0.00022 0.00000 0.03173 0.03211 2.17361 A24 2.07858 0.00087 0.00000 -0.00830 -0.00830 2.07028 A25 2.06855 -0.00028 0.00000 -0.00168 -0.00256 2.06599 A26 1.98589 0.00003 0.00000 -0.01798 -0.01826 1.96764 D1 -2.86501 -0.00128 0.00000 0.02492 0.02530 -2.83971 D2 -0.32477 0.00124 0.00000 -0.04367 -0.04386 -0.36863 D3 0.64615 -0.00340 0.00000 0.07464 0.07331 0.71946 D4 -3.09679 -0.00088 0.00000 0.00605 0.00415 -3.09264 D5 0.32758 -0.00147 0.00000 0.01869 0.01873 0.34631 D6 2.86329 0.00115 0.00000 -0.07579 -0.07613 2.78716 D7 3.09970 0.00062 0.00000 -0.03061 -0.02883 3.07087 D8 -0.64778 0.00324 0.00000 -0.12509 -0.12369 -0.77147 D9 -1.88671 0.00191 0.00000 -0.03457 -0.03781 -1.92452 D10 1.82546 -0.00047 0.00000 0.03097 0.02880 1.85425 D11 2.04478 -0.00131 0.00000 0.00183 0.00152 2.04630 D12 -2.15909 -0.00042 0.00000 -0.00752 -0.00774 -2.16683 D13 -0.13371 -0.00123 0.00000 -0.02225 -0.02298 -0.15669 D14 1.88161 -0.00083 0.00000 0.06377 0.06754 1.94916 D15 -1.83421 0.00154 0.00000 -0.02836 -0.02582 -1.86003 D16 -2.03330 0.00124 0.00000 0.08280 0.08161 -1.95169 D17 0.15512 0.00068 0.00000 0.13985 0.14043 0.29555 D18 2.17452 0.00017 0.00000 0.10299 0.10268 2.27719 D19 -1.17156 0.00024 0.00000 0.05620 0.05616 -1.11540 D20 2.87595 -0.00023 0.00000 -0.00982 -0.01030 2.86565 D21 0.32626 -0.00094 0.00000 0.06254 0.06217 0.38842 D22 1.60082 0.00146 0.00000 -0.02985 -0.02981 1.57101 D23 -0.63486 0.00099 0.00000 -0.09587 -0.09628 -0.73113 D24 3.09864 0.00028 0.00000 -0.02352 -0.02381 3.07483 D25 1.17259 -0.00059 0.00000 -0.08061 -0.08117 1.09142 D26 -0.32810 0.00081 0.00000 -0.08825 -0.08817 -0.41628 D27 -2.87375 -0.00029 0.00000 -0.03221 -0.03248 -2.90623 D28 -1.59940 -0.00191 0.00000 0.00542 0.00465 -1.59475 D29 -3.10009 -0.00050 0.00000 -0.00222 -0.00235 -3.10244 D30 0.63745 -0.00161 0.00000 0.05382 0.05334 0.69079 Item Value Threshold Converged? Maximum Force 0.014728 0.000450 NO RMS Force 0.002728 0.000300 NO Maximum Displacement 0.297916 0.001800 NO RMS Displacement 0.091499 0.001200 NO Predicted change in Energy=-4.250458D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.238437 -0.669688 1.777648 2 1 0 2.189735 0.268875 1.252524 3 1 0 1.013105 -2.194572 2.617492 4 1 0 0.124846 -0.897811 1.744038 5 6 0 1.062421 -1.413161 1.872513 6 6 0 3.491200 -1.284035 1.876001 7 1 0 4.356548 -0.658638 1.726542 8 1 0 3.656087 -2.022655 2.646154 9 6 0 2.335604 -2.953440 0.227692 10 1 0 2.350359 -3.921790 0.698498 11 1 0 3.622787 -1.404483 -0.463318 12 1 0 4.450317 -2.790273 0.310237 13 6 0 3.530594 -2.238841 0.207063 14 6 0 1.115807 -2.289665 0.178586 15 1 0 0.210168 -2.869973 0.233226 16 1 0 1.024255 -1.437207 -0.468515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076581 0.000000 3 H 2.128861 3.052240 0.000000 4 H 2.126132 2.422088 1.798198 0.000000 5 C 1.394549 2.117656 1.080754 1.077561 0.000000 6 C 1.398753 2.119921 2.742233 3.391006 2.432212 7 H 2.118756 2.404174 3.785696 4.238492 3.382586 8 H 2.143490 3.056714 2.648722 3.814282 2.774366 9 C 2.761761 3.384504 2.834789 3.378220 2.588221 10 H 3.428303 4.230179 2.907588 3.897501 3.054556 11 H 2.734643 2.792467 4.114130 4.167100 3.465783 12 H 3.397438 3.918739 4.182429 4.934258 3.976806 13 C 2.568783 3.029774 3.485668 3.969858 3.089879 14 C 2.538035 2.975364 2.442919 2.317305 1.908008 15 H 3.367547 3.848379 2.604918 2.485811 2.352849 16 H 2.666191 2.689058 3.177604 2.448525 2.341462 6 7 8 9 10 6 C 0.000000 7 H 1.078094 0.000000 8 H 1.079760 1.787980 0.000000 9 C 2.615193 3.405419 2.908435 0.000000 10 H 3.105766 3.966085 3.017450 1.076838 0.000000 11 H 2.346111 2.426969 3.170498 2.129225 3.050528 12 H 2.374926 2.560972 2.583902 2.122604 2.416796 13 C 1.923165 2.342661 2.451867 1.392507 2.113476 14 C 3.087880 3.944467 3.551508 1.389573 2.111459 15 H 3.997384 4.930767 4.291215 2.127082 2.429653 16 H 3.406764 4.065541 4.119521 2.122099 3.048545 11 12 13 14 15 11 H 0.000000 12 H 1.789862 0.000000 13 C 1.074273 1.077317 0.000000 14 C 2.735057 3.374448 2.415489 0.000000 15 H 3.778730 4.241597 3.379976 1.076998 0.000000 16 H 2.598743 3.764989 2.716755 1.074154 1.791089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008358 1.330097 0.299454 2 1 0 0.025325 1.601288 1.341181 3 1 0 1.284357 0.922232 -1.355093 4 1 0 2.129351 1.216794 0.204630 5 6 0 1.211216 0.922896 -0.276816 6 6 0 -1.220676 0.935792 -0.239534 7 1 0 -2.108125 1.232055 0.296141 8 1 0 -1.363421 0.975923 -1.309064 9 6 0 0.011620 -1.370542 -0.278357 10 1 0 0.030164 -1.700434 -1.303251 11 1 0 -1.328327 -0.840596 1.289220 12 1 0 -2.108403 -1.266843 -0.264292 13 6 0 -1.209698 -0.930321 0.225294 14 6 0 1.205413 -0.907590 0.261500 15 1 0 2.132171 -1.239834 -0.175144 16 1 0 1.269503 -0.782582 1.326429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5385874 4.3782404 2.5897286 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 234.7516320842 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.718818 -0.007708 -0.007398 0.695116 Ang= -88.09 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724691. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.612119494 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003082762 0.009727347 0.012318774 2 1 -0.000034890 0.000124582 0.000489804 3 1 0.000897783 -0.003619815 -0.009036435 4 1 0.000641770 0.001796469 0.003067608 5 6 0.001837228 0.013132429 0.005828527 6 6 -0.004300288 0.016182727 0.004847464 7 1 -0.000359430 0.000964402 0.001733314 8 1 -0.003163826 -0.005575423 -0.008703426 9 6 0.003365554 -0.012497508 -0.000338297 10 1 -0.000023942 -0.001245754 -0.003010990 11 1 -0.000977921 0.002280014 0.001148904 12 1 -0.000060034 -0.000592423 -0.000691574 13 6 0.002542891 -0.010805275 -0.003223248 14 6 -0.003702403 -0.010295287 -0.004051451 15 1 0.000498203 -0.001432695 -0.001123722 16 1 -0.000243460 0.001856211 0.000744747 ------------------------------------------------------------------- Cartesian Forces: Max 0.016182727 RMS 0.005521245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.063498493 RMS 0.010853922 Search for a saddle point. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06476 -0.02636 0.00952 0.01652 0.01730 Eigenvalues --- 0.01970 0.02208 0.02466 0.02889 0.03105 Eigenvalues --- 0.03403 0.03527 0.04481 0.05242 0.07100 Eigenvalues --- 0.07933 0.08770 0.09088 0.09341 0.10200 Eigenvalues --- 0.10530 0.10881 0.12607 0.13900 0.14734 Eigenvalues --- 0.17312 0.18244 0.32624 0.34771 0.38268 Eigenvalues --- 0.38901 0.39117 0.39829 0.40025 0.40266 Eigenvalues --- 0.40272 0.40338 0.40384 0.45732 0.47009 Eigenvalues --- 0.54318 0.57058 Eigenvectors required to have negative eigenvalues: A11 A16 A23 A4 D14 1 -0.27229 0.26340 -0.26217 0.24902 0.22591 D25 D28 D22 D6 D16 1 0.20333 0.20210 0.19362 -0.19266 -0.18197 RFO step: Lambda0=3.927454041D-06 Lambda=-2.87970516D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.850 Iteration 1 RMS(Cart)= 0.13897271 RMS(Int)= 0.01059083 Iteration 2 RMS(Cart)= 0.01099184 RMS(Int)= 0.00275059 Iteration 3 RMS(Cart)= 0.00017720 RMS(Int)= 0.00274844 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00274844 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03444 -0.00013 0.00000 0.00157 0.00157 2.03601 R2 2.63532 -0.00071 0.00000 0.02318 0.02142 2.65674 R3 2.64326 -0.00489 0.00000 -0.00560 -0.00753 2.63574 R4 2.04233 0.00438 0.00000 0.00510 0.00451 2.04684 R5 4.61645 0.00682 0.00000 0.05372 0.05457 4.67102 R6 2.03630 -0.00006 0.00000 0.00304 0.00304 2.03933 R7 2.03730 0.00003 0.00000 0.00544 0.00544 2.04275 R8 2.04045 0.00487 0.00000 -0.00560 -0.00576 2.03469 R9 4.63336 0.00572 0.00000 0.09272 0.09227 4.72562 R10 2.03493 -0.00020 0.00000 0.00121 0.00121 2.03614 R11 2.63146 0.00394 0.00000 -0.00884 -0.00704 2.62441 R12 2.62591 0.00687 0.00000 0.01494 0.01673 2.64265 R13 2.03008 0.00097 0.00000 0.00815 0.00815 2.03824 R14 2.03583 0.00019 0.00000 0.00344 0.00344 2.03927 R15 2.03523 0.00030 0.00000 0.00265 0.00265 2.03788 R16 2.02986 0.00105 0.00000 0.00713 0.00713 2.03699 A1 2.04858 0.00289 0.00000 -0.03121 -0.02895 2.01963 A2 2.04622 0.00311 0.00000 -0.03329 -0.03056 2.01566 A3 2.11337 -0.00805 0.00000 0.04275 0.03481 2.14818 A4 0.84737 0.06350 0.00000 0.12512 0.12324 0.97061 A5 2.06103 0.00099 0.00000 0.02236 0.02229 2.08333 A6 2.06084 -0.00151 0.00000 -0.04983 -0.05015 2.01069 A7 1.96955 -0.00225 0.00000 -0.05012 -0.05409 1.91546 A8 2.04245 -0.00079 0.00000 -0.06289 -0.06363 1.97882 A9 2.07987 0.00017 0.00000 0.04047 0.04242 2.12229 A10 1.95318 -0.00199 0.00000 -0.06938 -0.07506 1.87811 A11 0.85390 0.06156 0.00000 0.09559 0.09181 0.94571 A12 2.04451 0.00178 0.00000 -0.01830 -0.02112 2.02339 A13 2.04546 0.00215 0.00000 -0.02479 -0.02744 2.01802 A14 2.10325 -0.00455 0.00000 -0.00764 -0.01004 2.09321 A15 1.64530 -0.00100 0.00000 0.12540 0.12028 1.76557 A16 2.15066 -0.00277 0.00000 -0.06371 -0.06575 2.08490 A17 1.47682 0.00257 0.00000 -0.05444 -0.05126 1.42557 A18 2.07311 0.00245 0.00000 0.02255 0.02332 2.09644 A19 2.05843 -0.00250 0.00000 -0.03346 -0.03154 2.02688 A20 1.96497 0.00037 0.00000 -0.00942 -0.01159 1.95337 A21 1.59102 0.00048 0.00000 0.04047 0.03909 1.63010 A22 1.50572 0.00330 0.00000 0.02259 0.02429 1.53001 A23 2.17361 -0.00395 0.00000 -0.02946 -0.02953 2.14409 A24 2.07028 -0.00222 0.00000 -0.02491 -0.02475 2.04553 A25 2.06599 0.00162 0.00000 0.00942 0.00921 2.07520 A26 1.96764 0.00033 0.00000 -0.01071 -0.01105 1.95658 D1 -2.83971 0.00232 0.00000 0.03545 0.03305 -2.80666 D2 -0.36863 -0.00277 0.00000 -0.10210 -0.10115 -0.46978 D3 0.71946 0.00690 0.00000 0.10158 0.10234 0.82180 D4 -3.09264 0.00181 0.00000 -0.03598 -0.03186 -3.12450 D5 0.34631 0.00217 0.00000 -0.01163 -0.01349 0.33282 D6 2.78716 -0.00243 0.00000 -0.17365 -0.17222 2.61494 D7 3.07087 -0.00246 0.00000 -0.07722 -0.08232 2.98855 D8 -0.77147 -0.00706 0.00000 -0.23925 -0.24105 -1.01252 D9 -1.92452 0.00033 0.00000 -0.00825 -0.00023 -1.92475 D10 1.85425 0.00497 0.00000 0.12417 0.12790 1.98216 D11 2.04630 0.00191 0.00000 -0.00053 -0.00278 2.04352 D12 -2.16683 -0.00039 0.00000 -0.02833 -0.02869 -2.19552 D13 -0.15669 0.00144 0.00000 -0.03254 -0.03247 -0.18915 D14 1.94916 0.00054 0.00000 0.11129 0.10171 2.05087 D15 -1.86003 -0.00345 0.00000 -0.04342 -0.04827 -1.90830 D16 -1.95169 -0.00425 0.00000 0.15285 0.15529 -1.79640 D17 0.29555 -0.00357 0.00000 0.25648 0.25254 0.54809 D18 2.27719 -0.00189 0.00000 0.19681 0.20000 2.47720 D19 -1.11540 -0.00224 0.00000 0.05660 0.05872 -1.05668 D20 2.86565 0.00066 0.00000 0.02419 0.02317 2.88882 D21 0.38842 0.00004 0.00000 0.05966 0.05812 0.44654 D22 1.57101 -0.00310 0.00000 -0.07061 -0.06900 1.50201 D23 -0.73113 -0.00019 0.00000 -0.10302 -0.10454 -0.83568 D24 3.07483 -0.00082 0.00000 -0.06755 -0.06960 3.00523 D25 1.09142 0.00383 0.00000 -0.10236 -0.10204 0.98938 D26 -0.41628 -0.00022 0.00000 -0.15051 -0.14974 -0.56601 D27 -2.90623 0.00009 0.00000 -0.10457 -0.10468 -3.01091 D28 -1.59475 0.00479 0.00000 0.02329 0.02373 -1.57101 D29 -3.10244 0.00074 0.00000 -0.02487 -0.02396 -3.12641 D30 0.69079 0.00104 0.00000 0.02108 0.02109 0.71188 Item Value Threshold Converged? Maximum Force 0.063498 0.000450 NO RMS Force 0.010854 0.000300 NO Maximum Displacement 0.500109 0.001800 NO RMS Displacement 0.139797 0.001200 NO Predicted change in Energy=-1.710415D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.221058 -0.612408 1.919738 2 1 0 2.151845 0.384568 1.517170 3 1 0 0.936262 -2.221598 2.554562 4 1 0 0.122183 -0.779075 1.934810 5 6 0 1.030827 -1.360490 1.904375 6 6 0 3.487177 -1.194993 1.865669 7 1 0 4.284573 -0.476846 1.735555 8 1 0 3.810627 -1.911013 2.601879 9 6 0 2.336414 -3.044503 0.138462 10 1 0 2.319444 -3.969577 0.690648 11 1 0 3.711846 -1.551058 -0.549349 12 1 0 4.426589 -2.939431 0.321558 13 6 0 3.538570 -2.349337 0.154980 14 6 0 1.126392 -2.344932 0.093178 15 1 0 0.219353 -2.928211 0.096494 16 1 0 1.049111 -1.478452 -0.543347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077411 0.000000 3 H 2.154807 3.057111 0.000000 4 H 2.105536 2.376555 1.768528 0.000000 5 C 1.405885 2.109937 1.083141 1.079168 0.000000 6 C 1.394771 2.097517 2.834724 3.391305 2.462223 7 H 2.076149 2.310466 3.863433 4.178101 3.375824 8 H 2.162965 3.032794 2.891483 3.915467 2.918368 9 C 3.016842 3.700463 2.911209 3.641682 2.767472 10 H 3.576441 4.435066 2.905650 4.068808 3.152936 11 H 3.033134 3.232762 4.217553 4.433134 3.639359 12 H 3.582399 4.201538 4.205232 5.079137 4.065657 13 C 2.804841 3.354520 3.542078 4.159954 3.213561 14 C 2.745224 3.244916 2.471795 2.617623 2.063660 15 H 3.562862 4.089909 2.656193 2.829777 2.526791 16 H 2.861867 2.988745 3.187796 2.736711 2.450630 6 7 8 9 10 6 C 0.000000 7 H 1.080974 0.000000 8 H 1.076712 1.741257 0.000000 9 C 2.779961 3.597067 3.086507 0.000000 10 H 3.231500 4.141586 3.180271 1.077478 0.000000 11 H 2.451442 2.588964 3.173258 2.143659 3.053786 12 H 2.511939 2.843217 2.576222 2.100808 2.374340 13 C 2.064366 2.561437 2.500692 1.388779 2.097234 14 C 3.168183 4.020106 3.699592 1.398428 2.102335 15 H 4.100329 5.022124 4.495431 2.120668 2.418232 16 H 3.439167 4.082257 4.207794 2.138815 3.056500 11 12 13 14 15 11 H 0.000000 12 H 1.787993 0.000000 13 C 1.078588 1.079137 0.000000 14 C 2.779864 3.361084 2.412973 0.000000 15 H 3.809353 4.213267 3.369825 1.078400 0.000000 16 H 2.663731 3.780196 2.728279 1.077926 1.788769 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.481515 0.100320 0.224919 2 1 0 1.895398 0.100692 1.219662 3 1 0 0.959605 -1.288543 -1.337728 4 1 0 1.612091 -1.999615 0.144273 5 6 0 1.084751 -1.154228 -0.270258 6 6 0 0.896438 1.299203 -0.182203 7 1 0 1.213103 2.151358 0.402657 8 1 0 0.886263 1.599452 -1.216155 9 6 0 -1.486353 -0.130364 -0.264860 10 1 0 -1.734285 -0.199946 -1.311114 11 1 0 -1.092650 1.334137 1.250235 12 1 0 -1.517862 1.967735 -0.366758 13 6 0 -1.126850 1.131070 0.191487 14 6 0 -0.896963 -1.268739 0.293998 15 1 0 -1.197804 -2.225087 -0.103292 16 1 0 -0.739087 -1.303754 1.359725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5492889 3.7710008 2.3381513 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 228.0614637526 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.21D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.734349 0.004313 -0.002099 0.678755 Ang= 85.50 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724468. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.604464061 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008667854 -0.015429443 -0.026909404 2 1 -0.001186395 0.000656894 0.000983396 3 1 0.005877986 -0.001324246 -0.008616739 4 1 -0.002142755 -0.002710202 -0.011146031 5 6 0.006665451 0.000876054 0.019092666 6 6 0.012099940 0.010481473 0.013962672 7 1 0.001858477 -0.002564486 -0.007401273 8 1 -0.009793732 -0.012452527 -0.007381727 9 6 -0.009303237 0.017858040 0.032561095 10 1 0.000052572 -0.004878521 -0.007642115 11 1 -0.004653037 0.001943283 0.004932519 12 1 0.000789819 0.003582214 0.002531788 13 6 0.013011320 0.001381354 -0.004708786 14 6 -0.006092288 -0.000068741 -0.008723016 15 1 -0.000813999 0.002621227 0.005530204 16 1 0.002297733 0.000027625 0.002934752 ------------------------------------------------------------------- Cartesian Forces: Max 0.032561095 RMS 0.009676203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040305823 RMS 0.008343239 Search for a saddle point. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06394 0.00059 0.01449 0.01642 0.01734 Eigenvalues --- 0.02024 0.02301 0.02721 0.02908 0.03179 Eigenvalues --- 0.03416 0.03763 0.04567 0.05218 0.07106 Eigenvalues --- 0.07980 0.08741 0.09006 0.09190 0.10089 Eigenvalues --- 0.10266 0.10558 0.12658 0.13316 0.14684 Eigenvalues --- 0.17275 0.17736 0.32666 0.35175 0.38874 Eigenvalues --- 0.38943 0.39108 0.39830 0.40074 0.40264 Eigenvalues --- 0.40282 0.40343 0.40391 0.46300 0.47266 Eigenvalues --- 0.54676 0.65892 Eigenvectors required to have negative eigenvalues: A23 A16 A11 A4 D14 1 -0.26564 0.26001 -0.25333 0.23782 0.23440 D25 D22 D28 D16 D6 1 0.20752 0.20439 0.19982 -0.19813 -0.19385 RFO step: Lambda0=9.941234512D-06 Lambda=-1.81732587D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06652986 RMS(Int)= 0.00311138 Iteration 2 RMS(Cart)= 0.00292841 RMS(Int)= 0.00119427 Iteration 3 RMS(Cart)= 0.00000777 RMS(Int)= 0.00119425 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00119425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03601 0.00032 0.00000 -0.00130 -0.00130 2.03471 R2 2.65674 -0.00795 0.00000 -0.02550 -0.02568 2.63105 R3 2.63574 0.00164 0.00000 -0.00171 -0.00202 2.63372 R4 2.04684 -0.00432 0.00000 -0.01225 -0.01226 2.03458 R5 4.67102 -0.01511 0.00000 -0.09913 -0.09896 4.57205 R6 2.03933 0.00003 0.00000 -0.00343 -0.00343 2.03590 R7 2.04275 0.00056 0.00000 -0.00411 -0.00411 2.03864 R8 2.03469 0.00212 0.00000 0.00276 0.00271 2.03740 R9 4.72562 -0.01514 0.00000 -0.13211 -0.13225 4.59337 R10 2.03614 0.00027 0.00000 -0.00087 -0.00087 2.03527 R11 2.62441 0.00430 0.00000 0.00694 0.00714 2.63155 R12 2.64265 -0.00501 0.00000 -0.01463 -0.01433 2.62831 R13 2.03824 -0.00253 0.00000 -0.00571 -0.00571 2.03252 R14 2.03927 -0.00092 0.00000 -0.00350 -0.00350 2.03578 R15 2.03788 -0.00072 0.00000 -0.00295 -0.00295 2.03493 R16 2.03699 -0.00188 0.00000 -0.00522 -0.00522 2.03177 A1 2.01963 -0.00142 0.00000 0.02608 0.02568 2.04531 A2 2.01566 -0.00072 0.00000 0.02378 0.02345 2.03912 A3 2.14818 0.00584 0.00000 -0.02057 -0.02201 2.12617 A4 0.97061 -0.04031 0.00000 0.00055 0.00048 0.97109 A5 2.08333 -0.00098 0.00000 -0.00673 -0.00856 2.07476 A6 2.01069 0.00223 0.00000 0.04700 0.04444 2.05513 A7 1.91546 0.00558 0.00000 0.05518 0.05205 1.96751 A8 1.97882 0.00374 0.00000 0.05763 0.05454 2.03336 A9 2.12229 -0.00134 0.00000 -0.00645 -0.00889 2.11340 A10 1.87811 0.00619 0.00000 0.06290 0.05882 1.93693 A11 0.94571 -0.03767 0.00000 0.01578 0.01523 0.96093 A12 2.02339 -0.00182 0.00000 0.01771 0.01489 2.03828 A13 2.01802 -0.00085 0.00000 0.02714 0.02460 2.04262 A14 2.09321 0.00684 0.00000 0.02042 0.01809 2.11130 A15 1.76557 -0.00373 0.00000 -0.07559 -0.07699 1.68859 A16 2.08490 0.00032 0.00000 0.02316 0.02218 2.10709 A17 1.42557 -0.00156 0.00000 0.00835 0.00967 1.43523 A18 2.09644 -0.00052 0.00000 -0.00520 -0.00593 2.09050 A19 2.02688 0.00400 0.00000 0.02482 0.02450 2.05138 A20 1.95337 0.00074 0.00000 0.02154 0.02078 1.97415 A21 1.63010 -0.00636 0.00000 -0.05397 -0.05414 1.57596 A22 1.53001 -0.00153 0.00000 -0.01217 -0.01120 1.51881 A23 2.14409 0.00185 0.00000 -0.00290 -0.00329 2.14080 A24 2.04553 0.00345 0.00000 0.02391 0.02280 2.06834 A25 2.07520 0.00064 0.00000 0.00873 0.00763 2.08282 A26 1.95658 0.00055 0.00000 0.01785 0.01694 1.97353 D1 -2.80666 -0.00307 0.00000 -0.04629 -0.04701 -2.85368 D2 -0.46978 0.00776 0.00000 0.09505 0.09566 -0.37412 D3 0.82180 -0.01116 0.00000 -0.12061 -0.12095 0.70085 D4 -3.12450 -0.00033 0.00000 0.02073 0.02172 -3.10278 D5 0.33282 -0.00543 0.00000 -0.04468 -0.04564 0.28718 D6 2.61494 0.00749 0.00000 0.11773 0.11845 2.73339 D7 2.98855 0.00246 0.00000 0.03011 0.02867 3.01722 D8 -1.01252 0.01538 0.00000 0.19252 0.19277 -0.81975 D9 -1.92475 -0.00432 0.00000 0.02248 0.02408 -1.90067 D10 1.98216 -0.01341 0.00000 -0.11037 -0.11039 1.87177 D11 2.04352 -0.00161 0.00000 0.00945 0.00938 2.05290 D12 -2.19552 0.00187 0.00000 0.03368 0.03401 -2.16151 D13 -0.18915 0.00196 0.00000 0.04624 0.04605 -0.14310 D14 2.05087 -0.00150 0.00000 -0.08623 -0.08840 1.96247 D15 -1.90830 0.01000 0.00000 0.06833 0.06800 -1.84030 D16 -1.79640 0.00114 0.00000 -0.08742 -0.08689 -1.88329 D17 0.54809 -0.00299 0.00000 -0.14986 -0.15023 0.39786 D18 2.47720 -0.00298 0.00000 -0.11923 -0.11900 2.35820 D19 -1.05668 -0.00259 0.00000 -0.05949 -0.05853 -1.11521 D20 2.88882 0.00109 0.00000 -0.01289 -0.01312 2.87570 D21 0.44654 -0.00546 0.00000 -0.08215 -0.08287 0.36368 D22 1.50201 0.00439 0.00000 0.06503 0.06589 1.56789 D23 -0.83568 0.00806 0.00000 0.11162 0.11130 -0.72438 D24 3.00523 0.00151 0.00000 0.04236 0.04155 3.04678 D25 0.98938 0.00282 0.00000 0.09279 0.09287 1.08225 D26 -0.56601 0.00763 0.00000 0.13295 0.13382 -0.43219 D27 -3.01091 0.00057 0.00000 0.05184 0.05198 -2.95893 D28 -1.57101 -0.00381 0.00000 -0.02836 -0.02875 -1.59976 D29 -3.12641 0.00100 0.00000 0.01179 0.01220 -3.11421 D30 0.71188 -0.00606 0.00000 -0.06932 -0.06964 0.64224 Item Value Threshold Converged? Maximum Force 0.040306 0.000450 NO RMS Force 0.008343 0.000300 NO Maximum Displacement 0.188924 0.001800 NO RMS Displacement 0.066995 0.001200 NO Predicted change in Energy=-1.154424D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.227921 -0.614469 1.854791 2 1 0 2.167159 0.371893 1.427319 3 1 0 1.009330 -2.225044 2.537812 4 1 0 0.119224 -0.835878 1.834836 5 6 0 1.055897 -1.365126 1.891625 6 6 0 3.485744 -1.214315 1.876495 7 1 0 4.332359 -0.563025 1.725259 8 1 0 3.719215 -1.992603 2.585129 9 6 0 2.331060 -3.005351 0.199655 10 1 0 2.332374 -3.963169 0.692152 11 1 0 3.663225 -1.478766 -0.492152 12 1 0 4.440773 -2.871587 0.333943 13 6 0 3.535842 -2.307216 0.181853 14 6 0 1.114545 -2.335505 0.123200 15 1 0 0.206459 -2.912674 0.166098 16 1 0 1.031143 -1.464523 -0.501631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076724 0.000000 3 H 2.132002 3.052514 0.000000 4 H 2.120383 2.412222 1.793390 0.000000 5 C 1.392294 2.113697 1.076655 1.077351 0.000000 6 C 1.393702 2.111038 2.755275 3.387981 2.434570 7 H 2.109048 2.377169 3.803298 4.223383 3.377314 8 H 2.157916 3.056181 2.720247 3.854982 2.822754 9 C 2.909713 3.597193 2.796932 3.503235 2.679392 10 H 3.546327 4.400060 2.859718 3.997964 3.133362 11 H 2.883617 3.057371 4.096433 4.288137 3.534609 12 H 3.507745 4.109131 4.129147 5.007253 4.019103 13 C 2.715653 3.256087 3.455511 4.070684 3.156102 14 C 2.683278 3.184137 2.419426 2.483797 2.018020 15 H 3.495674 4.027828 2.596625 2.665592 2.468581 16 H 2.776256 2.895480 3.133222 2.585705 2.395447 6 7 8 9 10 6 C 0.000000 7 H 1.078799 0.000000 8 H 1.078148 1.777362 0.000000 9 C 2.711623 3.506797 2.939919 0.000000 10 H 3.207668 4.077773 3.064282 1.077019 0.000000 11 H 2.389963 2.490629 3.120388 2.140963 3.057123 12 H 2.457254 2.697586 2.522122 2.118211 2.401086 13 C 2.017115 2.461451 2.430708 1.392556 2.109721 14 C 3.154949 4.007819 3.600415 1.390844 2.110948 15 H 4.069839 4.997488 4.363221 2.126886 2.428947 16 H 3.426829 4.082863 4.127068 2.134418 3.059665 11 12 13 14 15 11 H 0.000000 12 H 1.796376 0.000000 13 C 1.075564 1.077287 0.000000 14 C 2.758338 3.375736 2.422173 0.000000 15 H 3.799817 4.237839 3.384024 1.076839 0.000000 16 H 2.632137 3.782009 2.729616 1.075165 1.795301 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.430312 -0.027974 0.253443 2 1 0 1.827105 -0.059890 1.253879 3 1 0 0.802431 -1.293093 -1.343638 4 1 0 1.308613 -2.142456 0.152561 5 6 0 0.952752 -1.222113 -0.279894 6 6 0 0.992278 1.211143 -0.210369 7 1 0 1.326281 2.076724 0.340103 8 1 0 0.937309 1.422702 -1.266127 9 6 0 -1.432431 -0.001511 -0.266589 10 1 0 -1.761705 -0.027986 -1.291698 11 1 0 -0.872787 1.374563 1.275145 12 1 0 -1.291930 2.111619 -0.308533 13 6 0 -0.979319 1.223828 0.215537 14 6 0 -0.984550 -1.197354 0.284599 15 1 0 -1.341276 -2.122404 -0.135653 16 1 0 -0.808295 -1.255894 1.343602 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5546088 3.9948899 2.4364234 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.8182402160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.19D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999007 -0.001747 -0.002471 0.044454 Ang= -5.11 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724609. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.616756091 A.U. after 13 cycles NFock= 13 Conv=0.88D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000591288 -0.003915477 -0.009456091 2 1 -0.000481198 -0.000024585 -0.000088797 3 1 0.001253133 -0.001239481 -0.003359413 4 1 -0.000246730 -0.001210201 -0.002729292 5 6 0.000891378 0.001737693 0.008228596 6 6 0.006033243 0.003303438 0.005194360 7 1 -0.000033892 -0.000582867 -0.000950746 8 1 -0.006357262 -0.003574713 -0.004894881 9 6 -0.000413621 0.005101757 0.012098851 10 1 -0.000393810 -0.001849355 -0.003908541 11 1 -0.002330242 0.000179313 0.000889319 12 1 0.000309291 0.001276293 0.000126436 13 6 0.002316676 0.000541277 -0.000466242 14 6 -0.001298607 -0.000038998 -0.002927979 15 1 -0.000029577 0.000685645 0.002281794 16 1 0.001372504 -0.000389741 -0.000037375 ------------------------------------------------------------------- Cartesian Forces: Max 0.012098851 RMS 0.003464705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008997364 RMS 0.002153230 Search for a saddle point. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06478 -0.00648 0.01477 0.01674 0.01752 Eigenvalues --- 0.02024 0.02264 0.02752 0.02919 0.03204 Eigenvalues --- 0.03403 0.03925 0.05049 0.05314 0.07213 Eigenvalues --- 0.08267 0.08791 0.09097 0.09307 0.10170 Eigenvalues --- 0.10699 0.10932 0.12900 0.13935 0.14892 Eigenvalues --- 0.17466 0.18327 0.32872 0.35202 0.38904 Eigenvalues --- 0.39056 0.39121 0.39831 0.40089 0.40272 Eigenvalues --- 0.40294 0.40351 0.40396 0.46308 0.47246 Eigenvalues --- 0.54743 0.70596 Eigenvectors required to have negative eigenvalues: A11 A23 A16 A4 D14 1 -0.26752 -0.26438 0.26229 0.24820 0.22655 D25 D22 D28 D6 D16 1 0.20760 0.19988 0.19879 -0.19083 -0.18867 RFO step: Lambda0=1.187437454D-06 Lambda=-9.00344437D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.985 Iteration 1 RMS(Cart)= 0.09462221 RMS(Int)= 0.02388648 Iteration 2 RMS(Cart)= 0.03353329 RMS(Int)= 0.00294796 Iteration 3 RMS(Cart)= 0.00082278 RMS(Int)= 0.00285124 Iteration 4 RMS(Cart)= 0.00000270 RMS(Int)= 0.00285124 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00285124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03471 0.00004 0.00000 -0.00194 -0.00194 2.03278 R2 2.63105 -0.00186 0.00000 0.01148 0.01035 2.64141 R3 2.63372 -0.00082 0.00000 -0.01690 -0.01535 2.61837 R4 2.03458 -0.00112 0.00000 0.00494 0.00161 2.03619 R5 4.57205 -0.00362 0.00000 0.00055 0.00268 4.57474 R6 2.03590 -0.00024 0.00000 -0.00139 -0.00139 2.03451 R7 2.03864 -0.00025 0.00000 -0.00690 -0.00690 2.03174 R8 2.03740 -0.00096 0.00000 -0.01291 -0.00957 2.02783 R9 4.59337 -0.00492 0.00000 -0.01979 -0.02205 4.57133 R10 2.03527 -0.00014 0.00000 -0.00319 -0.00319 2.03208 R11 2.63155 -0.00037 0.00000 -0.01569 -0.01447 2.61708 R12 2.62831 -0.00167 0.00000 0.01464 0.01325 2.64157 R13 2.03252 -0.00070 0.00000 -0.00269 -0.00269 2.02984 R14 2.03578 -0.00039 0.00000 -0.00224 -0.00224 2.03354 R15 2.03493 -0.00025 0.00000 -0.00093 -0.00093 2.03400 R16 2.03177 -0.00040 0.00000 -0.00023 -0.00023 2.03154 A1 2.04531 0.00025 0.00000 0.01437 0.01451 2.05982 A2 2.03912 0.00058 0.00000 0.03896 0.03969 2.07881 A3 2.12617 0.00007 0.00000 -0.04339 -0.04475 2.08142 A4 0.97109 -0.00900 0.00000 -0.01888 -0.01897 0.95211 A5 2.07476 0.00075 0.00000 0.00736 0.00251 2.07727 A6 2.05513 0.00070 0.00000 0.00921 0.01172 2.06686 A7 1.96751 0.00068 0.00000 -0.00716 -0.00515 1.96236 A8 2.03336 0.00072 0.00000 0.05427 0.05369 2.08704 A9 2.11340 -0.00075 0.00000 -0.09796 -0.09234 2.02105 A10 1.93693 0.00177 0.00000 0.06832 0.06585 2.00279 A11 0.96093 -0.00866 0.00000 0.02103 0.02031 0.98125 A12 2.03828 0.00044 0.00000 0.03709 0.03843 2.07670 A13 2.04262 -0.00014 0.00000 0.01864 0.01713 2.05975 A14 2.11130 0.00075 0.00000 -0.02576 -0.02815 2.08315 A15 1.68859 -0.00213 0.00000 -0.16706 -0.16944 1.51914 A16 2.10709 0.00090 0.00000 0.05617 0.04488 2.15197 A17 1.43523 0.00040 0.00000 0.12970 0.13389 1.56912 A18 2.09050 -0.00015 0.00000 -0.02546 -0.02533 2.06517 A19 2.05138 0.00058 0.00000 0.03483 0.03802 2.08940 A20 1.97415 0.00030 0.00000 0.00360 -0.00013 1.97402 A21 1.57596 -0.00112 0.00000 0.06801 0.06334 1.63931 A22 1.51881 -0.00099 0.00000 -0.04826 -0.04846 1.47035 A23 2.14080 0.00103 0.00000 0.02810 0.03244 2.17323 A24 2.06834 0.00088 0.00000 -0.00131 0.00086 2.06919 A25 2.08282 -0.00076 0.00000 -0.03735 -0.03932 2.04350 A26 1.97353 0.00069 0.00000 0.00878 0.00836 1.98189 D1 -2.85368 -0.00111 0.00000 0.02864 0.02766 -2.82602 D2 -0.37412 0.00247 0.00000 0.04078 0.04032 -0.33379 D3 0.70085 -0.00369 0.00000 -0.00803 -0.00803 0.69282 D4 -3.10278 -0.00011 0.00000 0.00410 0.00464 -3.09814 D5 0.28718 -0.00084 0.00000 0.13631 0.13531 0.42248 D6 2.73339 0.00250 0.00000 0.20272 0.20245 2.93585 D7 3.01722 0.00166 0.00000 0.16747 0.16549 -3.10047 D8 -0.81975 0.00499 0.00000 0.23387 0.23264 -0.58711 D9 -1.90067 0.00040 0.00000 -0.00172 0.00039 -1.90028 D10 1.87177 -0.00302 0.00000 -0.01883 -0.01743 1.85434 D11 2.05290 -0.00043 0.00000 -0.04524 -0.04839 2.00451 D12 -2.16151 0.00054 0.00000 -0.04931 -0.05180 -2.21331 D13 -0.14310 0.00095 0.00000 -0.06474 -0.06802 -0.21112 D14 1.96247 -0.00058 0.00000 -0.09278 -0.09578 1.86669 D15 -1.84030 0.00228 0.00000 -0.03019 -0.03241 -1.87270 D16 -1.88329 -0.00136 0.00000 -0.24147 -0.24528 -2.12857 D17 0.39786 -0.00285 0.00000 -0.38611 -0.39174 0.00612 D18 2.35820 -0.00217 0.00000 -0.30041 -0.29384 2.06436 D19 -1.11521 -0.00106 0.00000 -0.06419 -0.06381 -1.17901 D20 2.87570 -0.00031 0.00000 0.02274 0.01836 2.89406 D21 0.36368 -0.00165 0.00000 -0.00081 -0.00333 0.36034 D22 1.56789 0.00139 0.00000 0.01232 0.01201 1.57990 D23 -0.72438 0.00214 0.00000 0.09924 0.09418 -0.63020 D24 3.04678 0.00080 0.00000 0.07570 0.07248 3.11926 D25 1.08225 0.00102 0.00000 0.08662 0.08338 1.16563 D26 -0.43219 0.00278 0.00000 0.10454 0.10419 -0.32800 D27 -2.95893 0.00113 0.00000 0.15344 0.15047 -2.80846 D28 -1.59976 -0.00159 0.00000 0.00534 0.00279 -1.59698 D29 -3.11421 0.00018 0.00000 0.02326 0.02360 -3.09061 D30 0.64224 -0.00147 0.00000 0.07216 0.06988 0.71212 Item Value Threshold Converged? Maximum Force 0.008997 0.000450 NO RMS Force 0.002153 0.000300 NO Maximum Displacement 0.463285 0.001800 NO RMS Displacement 0.119778 0.001200 NO Predicted change in Energy=-6.355570D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.259436 -0.588497 1.808464 2 1 0 2.234738 0.377038 1.334902 3 1 0 0.991172 -2.123857 2.589609 4 1 0 0.137024 -0.785151 1.762651 5 6 0 1.067037 -1.314042 1.882883 6 6 0 3.467658 -1.259295 1.908774 7 1 0 4.387066 -0.702253 1.890434 8 1 0 3.474055 -2.115717 2.555306 9 6 0 2.375111 -3.008348 0.227365 10 1 0 2.423537 -3.986967 0.670423 11 1 0 3.531312 -1.390014 -0.498982 12 1 0 4.491512 -2.738146 0.193438 13 6 0 3.532522 -2.252792 0.140859 14 6 0 1.133584 -2.367379 0.185256 15 1 0 0.243615 -2.961507 0.301388 16 1 0 1.022890 -1.560430 -0.516387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075700 0.000000 3 H 2.139162 3.061899 0.000000 4 H 2.131995 2.435991 1.790408 0.000000 5 C 1.397773 2.126867 1.077505 1.076617 0.000000 6 C 1.385580 2.127676 2.709979 3.367385 2.401385 7 H 2.132245 2.471033 3.747253 4.252770 3.375935 8 H 2.089371 3.039592 2.483134 3.678924 2.624609 9 C 2.892911 3.564713 2.877118 3.508382 2.706007 10 H 3.587710 4.418339 3.034160 4.083225 3.233370 11 H 2.753980 2.857745 4.065739 4.123352 3.428076 12 H 3.494490 4.012523 4.286184 5.023762 4.075455 13 C 2.677972 3.166384 3.531496 4.039008 3.161411 14 C 2.658339 3.172704 2.420847 2.446376 1.998971 15 H 3.459189 4.022264 2.548814 2.623581 2.427610 16 H 2.806890 2.941025 3.156845 2.565118 2.412292 6 7 8 9 10 6 C 0.000000 7 H 1.075148 0.000000 8 H 1.073081 1.809288 0.000000 9 C 2.660824 3.483078 2.724661 0.000000 10 H 3.172365 4.016618 2.856212 1.075332 0.000000 11 H 2.412142 2.629570 3.139840 2.117400 3.055951 12 H 2.485489 2.652463 2.645951 2.133850 2.462436 13 C 2.028983 2.489062 2.419042 1.384900 2.125476 14 C 3.105844 4.033041 3.340400 1.397857 2.126600 15 H 3.984428 4.979707 4.028802 2.133295 2.437173 16 H 3.456730 4.224563 3.968860 2.116160 3.042763 11 12 13 14 15 11 H 0.000000 12 H 1.794127 0.000000 13 C 1.074143 1.076102 0.000000 14 C 2.678156 3.378345 2.402083 0.000000 15 H 3.730836 4.255135 3.368227 1.076346 0.000000 16 H 2.514264 3.731247 2.685068 1.075045 1.799734 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.378117 0.303153 0.294591 2 1 0 1.720777 0.393739 1.310223 3 1 0 1.164803 -1.105854 -1.300780 4 1 0 1.718595 -1.801077 0.253421 5 6 0 1.216366 -0.981611 -0.231705 6 6 0 0.698419 1.362658 -0.284452 7 1 0 0.848331 2.358563 0.091901 8 1 0 0.553866 1.300527 -1.345935 9 6 0 -1.396136 -0.278325 -0.283629 10 1 0 -1.774405 -0.352859 -1.287470 11 1 0 -1.061480 1.045787 1.334431 12 1 0 -1.739541 1.822382 -0.133910 13 6 0 -1.213752 0.976427 0.273400 14 6 0 -0.688938 -1.367294 0.234079 15 1 0 -0.804099 -2.327332 -0.238769 16 1 0 -0.591295 -1.423924 1.303182 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6226944 4.0149454 2.4810247 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8347527495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994018 0.003811 0.001030 -0.109144 Ang= 12.54 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724664. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.617943559 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000522258 -0.002334222 -0.002018719 2 1 0.000654878 0.000561925 0.001142199 3 1 0.002573732 -0.000863711 -0.003425189 4 1 0.000042950 0.000411016 -0.001063348 5 6 -0.000522462 0.000228329 -0.004726480 6 6 -0.004023519 0.006075423 0.008330272 7 1 0.000997408 -0.001316115 -0.003086926 8 1 0.005191311 -0.002378192 -0.001120401 9 6 -0.002490474 0.002033469 0.004990601 10 1 0.001329466 -0.000192597 0.000070819 11 1 0.000029185 0.001618446 0.001577000 12 1 -0.000256140 -0.000365217 0.002663568 13 6 0.001031668 -0.003829382 -0.005641401 14 6 -0.002225867 -0.001755064 0.000776472 15 1 -0.000104067 -0.000461187 -0.001368392 16 1 -0.001705811 0.002567080 0.002899924 ------------------------------------------------------------------- Cartesian Forces: Max 0.008330272 RMS 0.002697122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006295884 RMS 0.001781278 Search for a saddle point. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06621 0.00014 0.01567 0.01690 0.01760 Eigenvalues --- 0.01865 0.02138 0.02587 0.02984 0.03223 Eigenvalues --- 0.03399 0.03842 0.05099 0.05532 0.07964 Eigenvalues --- 0.08484 0.08821 0.09164 0.09350 0.10243 Eigenvalues --- 0.10838 0.11009 0.12944 0.14321 0.14930 Eigenvalues --- 0.17503 0.18808 0.33025 0.35251 0.38913 Eigenvalues --- 0.39076 0.39130 0.39831 0.40091 0.40273 Eigenvalues --- 0.40301 0.40360 0.40397 0.46274 0.47275 Eigenvalues --- 0.54774 0.70978 Eigenvectors required to have negative eigenvalues: A11 A4 A16 A23 D9 1 0.27875 -0.26964 -0.26554 0.25376 -0.20687 D25 D14 D6 D28 D22 1 -0.20235 -0.19712 0.19329 -0.19107 -0.18759 RFO step: Lambda0=5.441370642D-05 Lambda=-2.78520943D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05305087 RMS(Int)= 0.00179375 Iteration 2 RMS(Cart)= 0.00201553 RMS(Int)= 0.00058208 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00058207 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03278 -0.00001 0.00000 0.00007 0.00007 2.03285 R2 2.64141 0.00065 0.00000 -0.01163 -0.01206 2.62935 R3 2.61837 -0.00013 0.00000 0.00336 0.00340 2.62177 R4 2.03619 0.00250 0.00000 -0.00582 -0.00639 2.02980 R5 4.57474 -0.00630 0.00000 -0.06509 -0.06478 4.50996 R6 2.03451 0.00028 0.00000 -0.00136 -0.00136 2.03315 R7 2.03174 0.00022 0.00000 0.00118 0.00118 2.03291 R8 2.02783 0.00140 0.00000 -0.00037 0.00017 2.02800 R9 4.57133 0.00019 0.00000 -0.06112 -0.06141 4.50991 R10 2.03208 0.00026 0.00000 0.00065 0.00065 2.03273 R11 2.61708 0.00079 0.00000 0.00257 0.00300 2.62008 R12 2.64157 0.00132 0.00000 -0.01342 -0.01347 2.62810 R13 2.02984 0.00036 0.00000 -0.00019 -0.00019 2.02964 R14 2.03354 0.00007 0.00000 -0.00041 -0.00041 2.03312 R15 2.03400 0.00019 0.00000 -0.00092 -0.00092 2.03308 R16 2.03154 0.00021 0.00000 -0.00155 -0.00155 2.02999 A1 2.05982 -0.00015 0.00000 0.00221 0.00230 2.06212 A2 2.07881 -0.00090 0.00000 -0.01330 -0.01329 2.06552 A3 2.08142 0.00121 0.00000 0.02274 0.02193 2.10335 A4 0.95211 -0.00141 0.00000 0.04038 0.04075 0.99286 A5 2.07727 -0.00368 0.00000 0.00449 0.00309 2.08037 A6 2.06686 -0.00007 0.00000 0.00906 0.00904 2.07590 A7 1.96236 0.00273 0.00000 0.02044 0.02017 1.98253 A8 2.08704 0.00131 0.00000 -0.00625 -0.00706 2.07998 A9 2.02105 0.00293 0.00000 0.05153 0.05200 2.07306 A10 2.00279 -0.00150 0.00000 -0.01250 -0.01369 1.98909 A11 0.98125 0.00145 0.00000 0.02448 0.02394 1.00519 A12 2.07670 -0.00190 0.00000 -0.00954 -0.00957 2.06714 A13 2.05975 0.00063 0.00000 0.00416 0.00375 2.06350 A14 2.08315 0.00160 0.00000 0.01682 0.01667 2.09982 A15 1.51914 0.00181 0.00000 0.05559 0.05568 1.57482 A16 2.15197 -0.00137 0.00000 -0.01207 -0.01357 2.13840 A17 1.56912 -0.00238 0.00000 -0.07294 -0.07268 1.49644 A18 2.06517 -0.00063 0.00000 0.00761 0.00759 2.07276 A19 2.08940 0.00081 0.00000 -0.00984 -0.00943 2.07997 A20 1.97402 0.00102 0.00000 0.01520 0.01451 1.98853 A21 1.63931 -0.00223 0.00000 -0.05758 -0.05855 1.58076 A22 1.47035 0.00214 0.00000 0.01995 0.02016 1.49052 A23 2.17323 -0.00267 0.00000 -0.02381 -0.02294 2.15029 A24 2.06919 -0.00062 0.00000 0.00782 0.00764 2.07683 A25 2.04350 0.00311 0.00000 0.02694 0.02545 2.06896 A26 1.98189 -0.00092 0.00000 0.00674 0.00617 1.98806 D1 -2.82602 0.00020 0.00000 -0.04586 -0.04582 -2.87184 D2 -0.33379 -0.00048 0.00000 0.01682 0.01698 -0.31682 D3 0.69282 -0.00007 0.00000 -0.07622 -0.07607 0.61674 D4 -3.09814 -0.00075 0.00000 -0.01354 -0.01328 -3.11142 D5 0.42248 -0.00332 0.00000 -0.10324 -0.10343 0.31906 D6 2.93585 0.00059 0.00000 -0.05386 -0.05346 2.88238 D7 -3.10047 -0.00288 0.00000 -0.06907 -0.06972 3.11300 D8 -0.58711 0.00103 0.00000 -0.01970 -0.01975 -0.60686 D9 -1.90028 -0.00353 0.00000 0.03024 0.03113 -1.86915 D10 1.85434 -0.00208 0.00000 -0.02535 -0.02499 1.82935 D11 2.00451 -0.00006 0.00000 0.02963 0.02975 2.03426 D12 -2.21331 -0.00046 0.00000 0.04243 0.04212 -2.17119 D13 -0.21112 -0.00062 0.00000 0.06000 0.05881 -0.15231 D14 1.86669 -0.00432 0.00000 -0.00182 -0.00268 1.86400 D15 -1.87270 0.00033 0.00000 0.04597 0.04562 -1.82709 D16 -2.12857 0.00215 0.00000 0.09814 0.09725 -2.03133 D17 0.00612 0.00223 0.00000 0.14475 0.14376 0.14988 D18 2.06436 0.00125 0.00000 0.10533 0.10633 2.17069 D19 -1.17901 0.00016 0.00000 0.00094 0.00063 -1.17838 D20 2.89406 0.00085 0.00000 -0.02252 -0.02305 2.87101 D21 0.36034 -0.00161 0.00000 -0.05068 -0.05086 0.30949 D22 1.57990 0.00125 0.00000 0.03477 0.03424 1.61414 D23 -0.63020 0.00194 0.00000 0.01131 0.01056 -0.61965 D24 3.11926 -0.00052 0.00000 -0.01685 -0.01725 3.10202 D25 1.16563 0.00139 0.00000 0.00350 0.00289 1.16851 D26 -0.32800 0.00017 0.00000 0.01169 0.01200 -0.31601 D27 -2.80846 -0.00191 0.00000 -0.05474 -0.05538 -2.86385 D28 -1.59698 0.00086 0.00000 -0.02699 -0.02775 -1.62473 D29 -3.09061 -0.00036 0.00000 -0.01880 -0.01864 -3.10925 D30 0.71212 -0.00244 0.00000 -0.08522 -0.08602 0.62610 Item Value Threshold Converged? Maximum Force 0.006296 0.000450 NO RMS Force 0.001781 0.000300 NO Maximum Displacement 0.187198 0.001800 NO RMS Displacement 0.052786 0.001200 NO Predicted change in Energy=-1.537684D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246549 -0.596061 1.811117 2 1 0 2.207773 0.383181 1.367508 3 1 0 1.021796 -2.184431 2.535577 4 1 0 0.126820 -0.816022 1.785409 5 6 0 1.066722 -1.329740 1.886555 6 6 0 3.477296 -1.230038 1.901422 7 1 0 4.376047 -0.645356 1.813790 8 1 0 3.573116 -2.082816 2.545843 9 6 0 2.351375 -3.002206 0.242232 10 1 0 2.381754 -3.983401 0.682020 11 1 0 3.569454 -1.420785 -0.481848 12 1 0 4.469732 -2.788199 0.272043 13 6 0 3.529720 -2.275395 0.167478 14 6 0 1.122231 -2.357119 0.157386 15 1 0 0.221136 -2.937874 0.248083 16 1 0 1.030750 -1.511093 -0.498231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075736 0.000000 3 H 2.132552 3.059993 0.000000 4 H 2.131266 2.437847 1.798966 0.000000 5 C 1.391390 2.122618 1.074125 1.075896 0.000000 6 C 1.387379 2.121138 2.709705 3.377952 2.412681 7 H 2.130070 2.440997 3.760416 4.252748 3.380135 8 H 2.123686 3.055123 2.553363 3.749665 2.698851 9 C 2.874356 3.570394 2.774160 3.479863 2.674187 10 H 3.573123 4.423482 2.919152 4.041594 3.197206 11 H 2.772713 2.920373 4.022259 4.166284 3.446924 12 H 3.480913 4.046498 4.168498 5.004063 4.039087 13 C 2.677357 3.202442 3.450485 4.040693 3.148944 14 C 2.664628 3.186226 2.386567 2.452811 2.012117 15 H 3.468352 4.028554 2.537984 2.621932 2.446569 16 H 2.765600 2.907686 3.107645 2.552495 2.391942 6 7 8 9 10 6 C 0.000000 7 H 1.075772 0.000000 8 H 1.073169 1.801914 0.000000 9 C 2.676040 3.481930 2.764879 0.000000 10 H 3.204397 4.049772 2.916402 1.075676 0.000000 11 H 2.392666 2.553788 3.099228 2.123418 3.054868 12 H 2.463263 2.641502 2.543944 2.129348 2.440541 13 C 2.025359 2.466503 2.386544 1.386485 2.121288 14 C 3.139794 4.032509 3.433192 1.390731 2.122836 15 H 4.031478 4.997036 4.152902 2.131218 2.439200 16 H 3.438446 4.157638 4.007104 2.125030 3.054588 11 12 13 14 15 11 H 0.000000 12 H 1.802408 0.000000 13 C 1.074040 1.075883 0.000000 14 C 2.697080 3.377090 2.408897 0.000000 15 H 3.747745 4.251299 3.375219 1.075860 0.000000 16 H 2.540362 3.748455 2.696697 1.074226 1.802267 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.407270 0.063778 0.279355 2 1 0 1.798868 0.078477 1.281174 3 1 0 0.875546 -1.243293 -1.319587 4 1 0 1.397284 -2.065712 0.192926 5 6 0 1.028668 -1.161866 -0.259555 6 6 0 0.922794 1.248488 -0.255963 7 1 0 1.208548 2.182847 0.194153 8 1 0 0.756893 1.307307 -1.314599 9 6 0 -1.409456 -0.063482 -0.279022 10 1 0 -1.804459 -0.086834 -1.279275 11 1 0 -0.881902 1.236453 1.314953 12 1 0 -1.400745 2.064368 -0.199653 13 6 0 -1.035157 1.160219 0.254641 14 6 0 -0.913382 -1.245592 0.260107 15 1 0 -1.194019 -2.181889 -0.189411 16 1 0 -0.760436 -1.300994 1.321944 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5948020 4.0421576 2.4769860 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.9073384777 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996635 -0.002408 -0.002739 0.081887 Ang= -9.40 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724649. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619302347 A.U. after 12 cycles NFock= 12 Conv=0.62D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000519799 0.000043477 0.001830092 2 1 0.000038489 0.000046829 0.000091921 3 1 0.000699089 0.000325825 0.000598541 4 1 -0.000041471 0.000247674 -0.000166015 5 6 0.000069101 -0.000802256 -0.002839049 6 6 -0.001055669 0.001188874 0.001334910 7 1 0.000082062 -0.000152082 -0.000597047 8 1 0.000391305 -0.000220803 0.000765060 9 6 0.000020963 -0.000818872 -0.000420858 10 1 0.000163612 0.000045919 0.000283219 11 1 0.000363020 0.000145879 0.000077245 12 1 0.000043059 0.000118433 0.000226278 13 6 0.000279172 -0.000696847 -0.001943002 14 6 -0.000953575 0.000605642 0.001240508 15 1 -0.000099872 -0.000156838 -0.000489326 16 1 -0.000519085 0.000079146 0.000007523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002839049 RMS 0.000760428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001696184 RMS 0.000515566 Search for a saddle point. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07083 0.00390 0.01600 0.01681 0.01844 Eigenvalues --- 0.02116 0.02531 0.02695 0.03061 0.03356 Eigenvalues --- 0.03400 0.04018 0.05118 0.05943 0.07167 Eigenvalues --- 0.08608 0.08863 0.09200 0.09298 0.10397 Eigenvalues --- 0.11059 0.11266 0.12851 0.14541 0.15055 Eigenvalues --- 0.17429 0.18859 0.33089 0.35137 0.38897 Eigenvalues --- 0.39097 0.39137 0.39833 0.40085 0.40271 Eigenvalues --- 0.40302 0.40364 0.40397 0.46184 0.47217 Eigenvalues --- 0.54835 0.70165 Eigenvectors required to have negative eigenvalues: A4 A11 A23 A16 D14 1 0.27579 -0.26766 -0.25666 0.24327 0.22670 D28 D9 D25 D6 D8 1 0.20255 0.19943 0.19895 -0.19848 -0.19752 RFO step: Lambda0=3.006879733D-05 Lambda=-3.29963385D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05006463 RMS(Int)= 0.00092669 Iteration 2 RMS(Cart)= 0.00127873 RMS(Int)= 0.00032654 Iteration 3 RMS(Cart)= 0.00000069 RMS(Int)= 0.00032654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03285 0.00000 0.00000 0.00029 0.00029 2.03313 R2 2.62935 0.00010 0.00000 -0.00233 -0.00230 2.62705 R3 2.62177 -0.00066 0.00000 0.00475 0.00480 2.62657 R4 2.02980 0.00063 0.00000 0.00265 0.00271 2.03251 R5 4.50996 -0.00066 0.00000 -0.01744 -0.01757 4.49238 R6 2.03315 0.00017 0.00000 0.00037 0.00037 2.03352 R7 2.03291 0.00003 0.00000 0.00093 0.00093 2.03384 R8 2.02800 0.00007 0.00000 0.00215 0.00211 2.03010 R9 4.50991 0.00170 0.00000 0.06894 0.06907 4.57898 R10 2.03273 0.00008 0.00000 0.00061 0.00061 2.03334 R11 2.62008 0.00061 0.00000 0.00482 0.00479 2.62486 R12 2.62810 0.00108 0.00000 0.00008 0.00002 2.62812 R13 2.02964 0.00008 0.00000 -0.00032 -0.00032 2.02932 R14 2.03312 0.00000 0.00000 0.00027 0.00027 2.03339 R15 2.03308 0.00013 0.00000 0.00181 0.00181 2.03489 R16 2.02999 0.00010 0.00000 0.00087 0.00087 2.03087 A1 2.06212 0.00005 0.00000 -0.00257 -0.00247 2.05965 A2 2.06552 -0.00007 0.00000 -0.00382 -0.00376 2.06176 A3 2.10335 -0.00011 0.00000 0.00159 0.00121 2.10456 A4 0.99286 0.00054 0.00000 -0.00503 -0.00537 0.98749 A5 2.08037 -0.00149 0.00000 -0.02732 -0.02747 2.05289 A6 2.07590 0.00003 0.00000 -0.00461 -0.00491 2.07099 A7 1.98253 0.00077 0.00000 0.00480 0.00398 1.98651 A8 2.07998 0.00004 0.00000 -0.00749 -0.00735 2.07263 A9 2.07306 0.00044 0.00000 0.02182 0.02188 2.09494 A10 1.98909 -0.00012 0.00000 -0.01081 -0.01092 1.97817 A11 1.00519 0.00167 0.00000 -0.01991 -0.01975 0.98544 A12 2.06714 -0.00037 0.00000 -0.00395 -0.00377 2.06336 A13 2.06350 -0.00007 0.00000 -0.00469 -0.00448 2.05902 A14 2.09982 0.00038 0.00000 0.00652 0.00602 2.10584 A15 1.57482 -0.00037 0.00000 -0.02324 -0.02392 1.55090 A16 2.13840 -0.00004 0.00000 0.00892 0.00912 2.14752 A17 1.49644 0.00001 0.00000 0.00502 0.00535 1.50180 A18 2.07276 0.00031 0.00000 0.00956 0.00959 2.08236 A19 2.07997 0.00010 0.00000 -0.00141 -0.00126 2.07870 A20 1.98853 -0.00018 0.00000 -0.00308 -0.00316 1.98537 A21 1.58076 -0.00041 0.00000 0.02683 0.02583 1.60658 A22 1.49052 0.00050 0.00000 0.00238 0.00305 1.49356 A23 2.15029 -0.00011 0.00000 -0.01867 -0.01860 2.13169 A24 2.07683 -0.00026 0.00000 -0.01024 -0.01014 2.06669 A25 2.06896 0.00055 0.00000 0.00755 0.00770 2.07666 A26 1.98806 -0.00033 0.00000 -0.00598 -0.00613 1.98193 D1 -2.87184 0.00061 0.00000 0.02752 0.02730 -2.84454 D2 -0.31682 -0.00042 0.00000 -0.02082 -0.02054 -0.33735 D3 0.61674 0.00105 0.00000 0.04370 0.04380 0.66055 D4 -3.11142 0.00002 0.00000 -0.00464 -0.00403 -3.11545 D5 0.31906 -0.00032 0.00000 0.01620 0.01616 0.33522 D6 2.88238 0.00032 0.00000 0.01929 0.01941 2.90180 D7 3.11300 -0.00074 0.00000 0.00024 -0.00011 3.11289 D8 -0.60686 -0.00009 0.00000 0.00333 0.00314 -0.60372 D9 -1.86915 -0.00151 0.00000 -0.04259 -0.04159 -1.91074 D10 1.82935 -0.00034 0.00000 0.00559 0.00619 1.83554 D11 2.03426 0.00018 0.00000 -0.05480 -0.05548 1.97878 D12 -2.17119 -0.00007 0.00000 -0.06748 -0.06771 -2.23890 D13 -0.15231 -0.00015 0.00000 -0.07733 -0.07710 -0.22940 D14 1.86400 -0.00055 0.00000 -0.02110 -0.02173 1.84228 D15 -1.82709 0.00010 0.00000 -0.01783 -0.01824 -1.84533 D16 -2.03133 0.00018 0.00000 -0.04096 -0.04053 -2.07185 D17 0.14988 0.00028 0.00000 -0.04297 -0.04300 0.10688 D18 2.17069 0.00005 0.00000 -0.04130 -0.04107 2.12962 D19 -1.17838 0.00004 0.00000 0.03105 0.03099 -1.14739 D20 2.87101 0.00021 0.00000 0.03228 0.03250 2.90351 D21 0.30949 -0.00016 0.00000 0.02384 0.02380 0.33328 D22 1.61414 -0.00017 0.00000 0.02332 0.02301 1.63715 D23 -0.61965 0.00000 0.00000 0.02455 0.02452 -0.59512 D24 3.10202 -0.00036 0.00000 0.01611 0.01582 3.11783 D25 1.16851 0.00006 0.00000 0.01924 0.01925 1.18776 D26 -0.31601 -0.00029 0.00000 0.00123 0.00144 -0.31457 D27 -2.86385 -0.00012 0.00000 0.01876 0.01862 -2.84523 D28 -1.62473 0.00032 0.00000 0.02681 0.02708 -1.59765 D29 -3.10925 -0.00003 0.00000 0.00881 0.00927 -3.09998 D30 0.62610 0.00015 0.00000 0.02634 0.02645 0.65255 Item Value Threshold Converged? Maximum Force 0.001696 0.000450 NO RMS Force 0.000516 0.000300 NO Maximum Displacement 0.126101 0.001800 NO RMS Displacement 0.049964 0.001200 NO Predicted change in Energy=-1.583981D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.266620 -0.599780 1.812984 2 1 0 2.262739 0.376119 1.360061 3 1 0 1.002055 -2.136480 2.530845 4 1 0 0.147735 -0.768016 1.726439 5 6 0 1.070680 -1.307612 1.848865 6 6 0 3.483321 -1.260421 1.935752 7 1 0 4.392112 -0.686837 1.877089 8 1 0 3.564898 -2.123421 2.570309 9 6 0 2.353801 -2.997042 0.238602 10 1 0 2.415328 -3.974193 0.684882 11 1 0 3.529903 -1.370453 -0.478320 12 1 0 4.468489 -2.734328 0.229365 13 6 0 3.515572 -2.240798 0.150562 14 6 0 1.104938 -2.389010 0.169268 15 1 0 0.228469 -3.004604 0.280548 16 1 0 0.965610 -1.560482 -0.500869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075887 0.000000 3 H 2.115632 3.045195 0.000000 4 H 2.127315 2.432390 1.802672 0.000000 5 C 1.390175 2.120114 1.075560 1.076094 0.000000 6 C 1.389921 2.121204 2.697832 3.378226 2.414667 7 H 2.128239 2.435451 3.744509 4.247825 3.379063 8 H 2.140221 3.067249 2.563180 3.771769 2.721608 9 C 2.869346 3.555866 2.796812 3.471159 2.663366 10 H 3.561094 4.405039 2.963462 4.062806 3.205244 11 H 2.727617 2.834760 4.003984 4.082028 3.386372 12 H 3.451430 3.977272 4.203617 4.977603 4.025345 13 C 2.648862 3.143364 3.463293 3.999351 3.119707 14 C 2.693075 3.225590 2.377267 2.443081 1.997909 15 H 3.505082 4.090586 2.532964 2.664479 2.459414 16 H 2.823029 2.982622 3.086161 2.501565 2.365636 6 7 8 9 10 6 C 0.000000 7 H 1.076262 0.000000 8 H 1.074284 1.796833 0.000000 9 C 2.678057 3.489470 2.768904 0.000000 10 H 3.173301 4.016932 2.881267 1.076000 0.000000 11 H 2.417027 2.599748 3.140433 2.131428 3.061826 12 H 2.460632 2.629267 2.582576 2.130965 2.441358 13 C 2.036929 2.482743 2.423094 1.389018 2.121484 14 C 3.170313 4.076709 3.447744 1.390743 2.120326 15 H 4.046719 5.025625 4.141406 2.125759 2.426096 16 H 3.516537 4.261322 4.062676 2.130164 3.055109 11 12 13 14 15 11 H 0.000000 12 H 1.800533 0.000000 13 C 1.073871 1.076026 0.000000 14 C 2.708742 3.381764 2.415259 0.000000 15 H 3.761090 4.248934 3.377180 1.076818 0.000000 16 H 2.571424 3.765810 2.718364 1.074688 1.799855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.365837 -0.337307 0.279907 2 1 0 1.737994 -0.408366 1.286874 3 1 0 0.502631 -1.465371 -1.287972 4 1 0 0.721911 -2.364716 0.258870 5 6 0 0.632136 -1.406176 -0.221880 6 6 0 1.256587 0.925332 -0.290783 7 1 0 1.817676 1.737564 0.137937 8 1 0 1.104097 1.025482 -1.349462 9 6 0 -1.360991 0.359538 -0.278628 10 1 0 -1.725826 0.488102 -1.282690 11 1 0 -0.453898 1.388046 1.353040 12 1 0 -0.717244 2.384972 -0.123003 13 6 0 -0.636543 1.396682 0.294851 14 6 0 -1.259186 -0.935661 0.217620 15 1 0 -1.806646 -1.718981 -0.278601 16 1 0 -1.167738 -1.081183 1.278476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5866486 4.0435618 2.4772053 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8177294789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988800 -0.002440 0.001283 0.149219 Ang= -17.17 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724663. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618798334 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005109644 -0.000249686 0.000136886 2 1 0.000874546 0.000315396 0.000611497 3 1 -0.001457290 0.000093298 -0.000533415 4 1 -0.000231007 -0.000369801 0.000033887 5 6 -0.003224799 -0.004824047 0.002797024 6 6 -0.003846925 0.006803976 -0.000218759 7 1 0.000173573 -0.000331794 -0.001661599 8 1 -0.001968591 -0.000481738 -0.001086221 9 6 0.006015936 0.000504286 -0.001154506 10 1 0.000562831 0.000003298 -0.000438307 11 1 -0.000497106 0.000328279 0.000681042 12 1 -0.000077635 -0.000243294 0.000135023 13 6 -0.000694673 -0.006698264 -0.000849994 14 6 -0.001273500 0.004715768 0.001663992 15 1 -0.000055572 0.001007912 0.000764483 16 1 0.000590568 -0.000573588 -0.000881033 ------------------------------------------------------------------- Cartesian Forces: Max 0.006803976 RMS 0.002308532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005078576 RMS 0.001797198 Search for a saddle point. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07301 0.00809 0.01173 0.01630 0.01801 Eigenvalues --- 0.02086 0.02523 0.02711 0.03020 0.03260 Eigenvalues --- 0.03648 0.04657 0.05228 0.06565 0.08507 Eigenvalues --- 0.08808 0.08995 0.09175 0.09740 0.10526 Eigenvalues --- 0.11160 0.12182 0.13004 0.14557 0.15429 Eigenvalues --- 0.17424 0.18778 0.34663 0.35175 0.38899 Eigenvalues --- 0.39119 0.39200 0.39843 0.40088 0.40271 Eigenvalues --- 0.40310 0.40374 0.40396 0.46174 0.47249 Eigenvalues --- 0.54891 0.71260 Eigenvectors required to have negative eigenvalues: R9 D14 D9 R5 A16 1 0.28213 -0.27025 -0.24933 -0.23398 -0.23255 A4 A11 D23 D6 D8 1 -0.22398 0.22361 0.20331 0.20291 0.20129 RFO step: Lambda0=5.101426001D-04 Lambda=-1.53965446D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04729195 RMS(Int)= 0.00083359 Iteration 2 RMS(Cart)= 0.00114456 RMS(Int)= 0.00028510 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00028510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00003 0.00000 -0.00009 -0.00009 2.03304 R2 2.62705 0.00404 0.00000 -0.00107 -0.00098 2.62608 R3 2.62657 -0.00456 0.00000 -0.00193 -0.00195 2.62462 R4 2.03251 -0.00243 0.00000 -0.00066 -0.00046 2.03206 R5 4.49238 0.00076 0.00000 0.02780 0.02760 4.51998 R6 2.03352 0.00001 0.00000 -0.00019 -0.00019 2.03334 R7 2.03384 0.00006 0.00000 -0.00059 -0.00059 2.03325 R8 2.03010 0.00249 0.00000 -0.00278 -0.00298 2.02712 R9 4.57898 -0.00069 0.00000 -0.05351 -0.05331 4.52567 R10 2.03334 -0.00015 0.00000 -0.00026 -0.00026 2.03308 R11 2.62486 -0.00508 0.00000 0.00186 0.00176 2.62662 R12 2.62812 0.00395 0.00000 -0.00009 -0.00007 2.62806 R13 2.02932 -0.00014 0.00000 0.00078 0.00078 2.03010 R14 2.03339 0.00005 0.00000 -0.00014 -0.00014 2.03325 R15 2.03489 -0.00045 0.00000 -0.00130 -0.00130 2.03359 R16 2.03087 0.00003 0.00000 -0.00066 -0.00066 2.03021 A1 2.05965 0.00110 0.00000 0.00581 0.00600 2.06565 A2 2.06176 -0.00089 0.00000 0.00309 0.00319 2.06496 A3 2.10456 -0.00028 0.00000 -0.00670 -0.00711 2.09745 A4 0.98749 -0.00002 0.00000 0.00642 0.00638 0.99387 A5 2.05289 0.00342 0.00000 0.01252 0.01248 2.06538 A6 2.07099 -0.00064 0.00000 0.00811 0.00792 2.07891 A7 1.98651 -0.00220 0.00000 0.00369 0.00309 1.98960 A8 2.07263 0.00111 0.00000 0.00479 0.00498 2.07761 A9 2.09494 -0.00308 0.00000 -0.02359 -0.02389 2.07105 A10 1.97817 0.00196 0.00000 0.00950 0.00952 1.98769 A11 0.98544 0.00426 0.00000 0.00838 0.00829 0.99374 A12 2.06336 0.00037 0.00000 -0.00040 -0.00024 2.06313 A13 2.05902 -0.00004 0.00000 0.00256 0.00284 2.06186 A14 2.10584 -0.00040 0.00000 -0.00260 -0.00313 2.10271 A15 1.55090 0.00010 0.00000 0.02569 0.02511 1.57601 A16 2.14752 -0.00234 0.00000 -0.00148 -0.00121 2.14631 A17 1.50180 0.00212 0.00000 -0.00706 -0.00683 1.49496 A18 2.08236 -0.00078 0.00000 -0.00890 -0.00906 2.07330 A19 2.07870 0.00073 0.00000 -0.00111 -0.00091 2.07779 A20 1.98537 0.00033 0.00000 0.00011 0.00002 1.98539 A21 1.60658 0.00080 0.00000 -0.02778 -0.02857 1.57802 A22 1.49356 -0.00271 0.00000 0.00697 0.00760 1.50117 A23 2.13169 0.00208 0.00000 0.00671 0.00662 2.13831 A24 2.06669 -0.00028 0.00000 0.01027 0.01036 2.07705 A25 2.07666 -0.00012 0.00000 -0.00231 -0.00231 2.07435 A26 1.98193 0.00010 0.00000 0.00318 0.00304 1.98497 D1 -2.84454 0.00036 0.00000 -0.02699 -0.02703 -2.87157 D2 -0.33735 0.00054 0.00000 0.01396 0.01419 -0.32316 D3 0.66055 0.00073 0.00000 -0.03442 -0.03419 0.62635 D4 -3.11545 0.00091 0.00000 0.00653 0.00702 -3.10843 D5 0.33522 -0.00044 0.00000 -0.01818 -0.01817 0.31705 D6 2.90180 0.00019 0.00000 -0.03275 -0.03251 2.86929 D7 3.11289 -0.00040 0.00000 -0.01019 -0.01044 3.10245 D8 -0.60372 0.00023 0.00000 -0.02477 -0.02478 -0.62849 D9 -1.91074 0.00103 0.00000 0.03492 0.03575 -1.87499 D10 1.83554 0.00043 0.00000 -0.00547 -0.00492 1.83063 D11 1.97878 0.00223 0.00000 0.05951 0.05914 2.03793 D12 -2.23890 0.00190 0.00000 0.07171 0.07148 -2.16742 D13 -0.22940 0.00067 0.00000 0.08151 0.08165 -0.14776 D14 1.84228 0.00114 0.00000 0.03648 0.03594 1.87822 D15 -1.84533 0.00158 0.00000 0.02192 0.02162 -1.82371 D16 -2.07185 0.00171 0.00000 0.03690 0.03743 -2.03442 D17 0.10688 -0.00020 0.00000 0.04499 0.04515 0.15203 D18 2.12962 0.00112 0.00000 0.03991 0.04020 2.16982 D19 -1.14739 -0.00328 0.00000 -0.02595 -0.02585 -1.17325 D20 2.90351 -0.00018 0.00000 -0.03837 -0.03811 2.86540 D21 0.33328 -0.00085 0.00000 -0.01957 -0.01960 0.31369 D22 1.63715 -0.00353 0.00000 -0.02681 -0.02690 1.61025 D23 -0.59512 -0.00043 0.00000 -0.03922 -0.03916 -0.63428 D24 3.11783 -0.00109 0.00000 -0.02043 -0.02065 3.09718 D25 1.18776 -0.00314 0.00000 -0.01549 -0.01536 1.17240 D26 -0.31457 -0.00049 0.00000 -0.00840 -0.00820 -0.32277 D27 -2.84523 -0.00001 0.00000 -0.02885 -0.02893 -2.87416 D28 -1.59765 -0.00297 0.00000 -0.01404 -0.01370 -1.61135 D29 -3.09998 -0.00032 0.00000 -0.00696 -0.00654 -3.10652 D30 0.65255 0.00016 0.00000 -0.02741 -0.02727 0.62527 Item Value Threshold Converged? Maximum Force 0.005079 0.000450 NO RMS Force 0.001797 0.000300 NO Maximum Displacement 0.125711 0.001800 NO RMS Displacement 0.047396 0.001200 NO Predicted change in Energy=-5.405887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246376 -0.592136 1.815280 2 1 0 2.213716 0.387812 1.372485 3 1 0 1.034312 -2.178218 2.537299 4 1 0 0.126484 -0.813364 1.783541 5 6 0 1.067704 -1.325092 1.883565 6 6 0 3.474369 -1.235184 1.902090 7 1 0 4.375576 -0.654565 1.810566 8 1 0 3.567140 -2.081161 2.555095 9 6 0 2.350599 -3.002601 0.237093 10 1 0 2.384988 -3.982420 0.680090 11 1 0 3.574291 -1.420587 -0.486891 12 1 0 4.470150 -2.783742 0.276136 13 6 0 3.530418 -2.271018 0.168032 14 6 0 1.118342 -2.363289 0.154078 15 1 0 0.219736 -2.948656 0.242995 16 1 0 1.018069 -1.513136 -0.495069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075841 0.000000 3 H 2.122750 3.054881 0.000000 4 H 2.131640 2.443017 1.804197 0.000000 5 C 1.389659 2.123343 1.075318 1.075995 0.000000 6 C 1.388889 2.122226 2.691966 3.376436 2.408415 7 H 2.130120 2.439693 3.743488 4.252144 3.375937 8 H 2.123426 3.053875 2.534749 3.747094 2.696251 9 C 2.883032 3.578093 2.775458 3.482951 2.677821 10 H 3.577973 4.428055 2.920393 4.044917 3.200778 11 H 2.783824 2.928950 4.021346 4.172644 3.451254 12 H 3.480987 4.043789 4.157463 5.002209 4.035855 13 C 2.679708 3.202154 3.442758 4.039974 3.146870 14 C 2.677505 3.202017 2.391872 2.457885 2.017806 15 H 3.483179 4.047681 2.553613 2.634663 2.458959 16 H 2.773930 2.920776 3.104490 2.544930 2.386572 6 7 8 9 10 6 C 0.000000 7 H 1.075950 0.000000 8 H 1.072706 1.800852 0.000000 9 C 2.675600 3.477013 2.775276 0.000000 10 H 3.198021 4.039188 2.920258 1.075860 0.000000 11 H 2.398247 2.550913 3.112890 2.127050 3.056022 12 H 2.456286 2.626179 2.550039 2.131178 2.438833 13 C 2.020657 2.454615 2.394883 1.389948 2.122053 14 C 3.143093 4.034013 3.441088 1.390708 2.121948 15 H 4.035000 4.999114 4.159744 2.131554 2.438860 16 H 3.443405 4.162445 4.015459 2.128427 3.057258 11 12 13 14 15 11 H 0.000000 12 H 1.800823 0.000000 13 C 1.074282 1.075950 0.000000 14 C 2.707621 3.380280 2.413881 0.000000 15 H 3.757761 4.253741 3.380153 1.076129 0.000000 16 H 2.557909 3.758465 2.706656 1.074340 1.800775 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414399 0.024720 0.279347 2 1 0 1.806476 0.033291 1.281163 3 1 0 0.846428 -1.252113 -1.318518 4 1 0 1.339673 -2.103882 0.193542 5 6 0 0.997355 -1.188076 -0.255773 6 6 0 0.954832 1.219961 -0.258434 7 1 0 1.260673 2.147528 0.192952 8 1 0 0.802227 1.282250 -1.318402 9 6 0 -1.414030 -0.023818 -0.276987 10 1 0 -1.805959 -0.030652 -1.278895 11 1 0 -0.850914 1.264382 1.319190 12 1 0 -1.335878 2.104463 -0.198057 13 6 0 -0.998565 1.190040 0.257704 14 6 0 -0.954267 -1.223434 0.255562 15 1 0 -1.265448 -2.148695 -0.197331 16 1 0 -0.795615 -1.292928 1.315848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5946605 4.0303677 2.4718559 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7526446670 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990808 0.001993 -0.001229 -0.135253 Ang= 15.55 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619293341 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017705 -0.000163736 -0.000904293 2 1 -0.000023175 -0.000050536 -0.000019266 3 1 -0.000829882 0.000487878 -0.000547590 4 1 -0.000006885 -0.000207969 -0.000101264 5 6 0.000256455 -0.000942364 0.001082522 6 6 0.000432291 0.001684138 -0.000416731 7 1 0.000065186 0.000021533 0.000137789 8 1 0.000437300 -0.001166804 0.000334563 9 6 -0.000221273 0.000803554 0.000315812 10 1 0.000038009 -0.000003293 -0.000018033 11 1 -0.000029086 0.000402240 0.000518827 12 1 -0.000044277 -0.000188797 -0.000015177 13 6 -0.000894394 -0.000726357 -0.000179360 14 6 0.000621840 0.000244496 -0.000197500 15 1 0.000115810 0.000034147 0.000293633 16 1 0.000099785 -0.000228129 -0.000283934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001684138 RMS 0.000510182 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001307979 RMS 0.000369735 Search for a saddle point. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.06471 0.00721 0.01017 0.01715 0.01772 Eigenvalues --- 0.02088 0.02584 0.02957 0.03157 0.03479 Eigenvalues --- 0.04028 0.04887 0.05770 0.06937 0.08430 Eigenvalues --- 0.08721 0.08941 0.09256 0.09928 0.10769 Eigenvalues --- 0.11096 0.12721 0.13648 0.14786 0.15606 Eigenvalues --- 0.17870 0.18806 0.34880 0.36248 0.38934 Eigenvalues --- 0.39120 0.39195 0.39846 0.40088 0.40291 Eigenvalues --- 0.40312 0.40395 0.40439 0.46766 0.47432 Eigenvalues --- 0.54994 0.70647 Eigenvectors required to have negative eigenvalues: R9 D9 D14 R5 A4 1 -0.31567 0.25583 0.24986 0.24551 0.23020 A11 A16 D6 D8 D23 1 -0.22477 0.22237 -0.19670 -0.19074 -0.17960 RFO step: Lambda0=9.969049185D-06 Lambda=-5.50959348D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00775631 RMS(Int)= 0.00004655 Iteration 2 RMS(Cart)= 0.00004658 RMS(Int)= 0.00001091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 -0.00004 0.00000 -0.00003 -0.00003 2.03302 R2 2.62608 0.00057 0.00000 -0.00052 -0.00053 2.62554 R3 2.62462 0.00022 0.00000 0.00255 0.00255 2.62717 R4 2.03206 -0.00089 0.00000 -0.00262 -0.00263 2.02942 R5 4.51998 -0.00019 0.00000 0.00515 0.00515 4.52514 R6 2.03334 -0.00008 0.00000 0.00002 0.00002 2.03335 R7 2.03325 0.00005 0.00000 0.00028 0.00028 2.03353 R8 2.02712 0.00131 0.00000 0.00365 0.00366 2.03078 R9 4.52567 -0.00026 0.00000 -0.00705 -0.00706 4.51862 R10 2.03308 0.00000 0.00000 0.00003 0.00003 2.03311 R11 2.62662 -0.00070 0.00000 0.00003 0.00004 2.62666 R12 2.62806 -0.00075 0.00000 -0.00416 -0.00416 2.62390 R13 2.03010 0.00000 0.00000 0.00000 0.00000 2.03010 R14 2.03325 0.00005 0.00000 0.00017 0.00017 2.03342 R15 2.03359 -0.00009 0.00000 -0.00030 -0.00030 2.03329 R16 2.03021 -0.00002 0.00000 -0.00007 -0.00007 2.03014 A1 2.06565 -0.00015 0.00000 -0.00202 -0.00202 2.06363 A2 2.06496 -0.00020 0.00000 -0.00361 -0.00361 2.06135 A3 2.09745 0.00040 0.00000 0.00589 0.00588 2.10333 A4 0.99387 -0.00082 0.00000 0.00251 0.00250 0.99637 A5 2.06538 0.00091 0.00000 0.00773 0.00770 2.07308 A6 2.07891 -0.00017 0.00000 -0.00040 -0.00040 2.07850 A7 1.98960 -0.00052 0.00000 -0.00228 -0.00230 1.98730 A8 2.07761 0.00030 0.00000 -0.00240 -0.00240 2.07521 A9 2.07105 -0.00013 0.00000 0.00632 0.00635 2.07740 A10 1.98769 0.00003 0.00000 -0.00463 -0.00464 1.98305 A11 0.99374 -0.00053 0.00000 -0.00172 -0.00172 0.99202 A12 2.06313 0.00002 0.00000 -0.00080 -0.00080 2.06232 A13 2.06186 0.00022 0.00000 0.00233 0.00232 2.06419 A14 2.10271 -0.00019 0.00000 -0.00134 -0.00133 2.10138 A15 1.57601 0.00070 0.00000 0.01241 0.01241 1.58843 A16 2.14631 -0.00058 0.00000 -0.00145 -0.00149 2.14482 A17 1.49496 -0.00026 0.00000 -0.00651 -0.00649 1.48848 A18 2.07330 -0.00012 0.00000 -0.00050 -0.00051 2.07279 A19 2.07779 0.00003 0.00000 -0.00293 -0.00293 2.07486 A20 1.98539 0.00016 0.00000 -0.00006 -0.00008 1.98532 A21 1.57802 0.00020 0.00000 -0.00271 -0.00273 1.57529 A22 1.50117 -0.00035 0.00000 -0.00242 -0.00241 1.49875 A23 2.13831 0.00029 0.00000 0.00009 0.00010 2.13840 A24 2.07705 0.00001 0.00000 0.00293 0.00293 2.07998 A25 2.07435 -0.00023 0.00000 -0.00147 -0.00148 2.07287 A26 1.98497 0.00013 0.00000 0.00195 0.00194 1.98691 D1 -2.87157 0.00001 0.00000 -0.00255 -0.00256 -2.87413 D2 -0.32316 0.00023 0.00000 0.00577 0.00578 -0.31738 D3 0.62635 -0.00008 0.00000 -0.00258 -0.00258 0.62377 D4 -3.10843 0.00013 0.00000 0.00575 0.00576 -3.10267 D5 0.31705 -0.00006 0.00000 -0.00580 -0.00580 0.31125 D6 2.86929 0.00032 0.00000 -0.00859 -0.00859 2.86070 D7 3.10245 0.00005 0.00000 -0.00546 -0.00546 3.09699 D8 -0.62849 0.00042 0.00000 -0.00825 -0.00825 -0.63675 D9 -1.87499 0.00015 0.00000 0.00375 0.00377 -1.87122 D10 1.83063 -0.00014 0.00000 -0.00457 -0.00455 1.82607 D11 2.03793 -0.00004 0.00000 -0.00170 -0.00171 2.03621 D12 -2.16742 -0.00003 0.00000 0.00152 0.00151 -2.16591 D13 -0.14776 -0.00005 0.00000 0.00226 0.00226 -0.14550 D14 1.87822 -0.00079 0.00000 0.00172 0.00171 1.87993 D15 -1.82371 -0.00034 0.00000 -0.00046 -0.00046 -1.82417 D16 -2.03442 0.00025 0.00000 0.01280 0.01277 -2.02165 D17 0.15203 0.00038 0.00000 0.02140 0.02139 0.17341 D18 2.16982 0.00026 0.00000 0.01654 0.01655 2.18637 D19 -1.17325 -0.00002 0.00000 0.00387 0.00388 -1.16937 D20 2.86540 0.00025 0.00000 -0.00291 -0.00292 2.86248 D21 0.31369 0.00008 0.00000 0.00346 0.00345 0.31713 D22 1.61025 0.00019 0.00000 0.00493 0.00493 1.61518 D23 -0.63428 0.00046 0.00000 -0.00185 -0.00187 -0.63615 D24 3.09718 0.00029 0.00000 0.00451 0.00450 3.10168 D25 1.17240 -0.00013 0.00000 -0.00223 -0.00225 1.17015 D26 -0.32277 0.00016 0.00000 0.00214 0.00214 -0.32062 D27 -2.87416 0.00028 0.00000 -0.00469 -0.00470 -2.87886 D28 -1.61135 -0.00030 0.00000 -0.00266 -0.00268 -1.61403 D29 -3.10652 -0.00001 0.00000 0.00171 0.00172 -3.10480 D30 0.62527 0.00011 0.00000 -0.00512 -0.00513 0.62015 Item Value Threshold Converged? Maximum Force 0.001308 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.036707 0.001800 NO RMS Displacement 0.007748 0.001200 NO Predicted change in Energy=-2.260585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.244929 -0.595606 1.817113 2 1 0 2.209122 0.384619 1.375211 3 1 0 1.027740 -2.183787 2.535779 4 1 0 0.125498 -0.816540 1.785654 5 6 0 1.066522 -1.328219 1.887850 6 6 0 3.478001 -1.232460 1.899047 7 1 0 4.374255 -0.645232 1.799643 8 1 0 3.586564 -2.076003 2.555936 9 6 0 2.347472 -3.002880 0.238104 10 1 0 2.380142 -3.982807 0.681033 11 1 0 3.575717 -1.423515 -0.483071 12 1 0 4.465753 -2.789340 0.282065 13 6 0 3.528264 -2.272418 0.173581 14 6 0 1.118978 -2.361856 0.149554 15 1 0 0.217094 -2.942223 0.236101 16 1 0 1.026219 -1.509090 -0.497219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075826 0.000000 3 H 2.126112 3.056026 0.000000 4 H 2.131148 2.439823 1.801692 0.000000 5 C 1.389377 2.121827 1.073924 1.076005 0.000000 6 C 1.390238 2.121179 2.704483 3.380107 2.413405 7 H 2.129975 2.434858 3.756090 4.252232 3.378661 8 H 2.130122 3.057142 2.561173 3.762787 2.712220 9 C 2.880756 3.575934 2.773431 3.480254 2.677123 10 H 3.575205 4.425556 2.916428 4.040898 3.198257 11 H 2.783393 2.930894 4.022891 4.173673 3.453463 12 H 3.478635 4.044919 4.155221 4.999054 4.033385 13 C 2.675789 3.200609 3.440997 4.036977 3.144901 14 C 2.677342 3.199027 2.394599 2.460046 2.023074 15 H 3.481139 4.041488 2.553604 2.632116 2.460653 16 H 2.770531 2.913998 3.107136 2.549987 2.392257 6 7 8 9 10 6 C 0.000000 7 H 1.076099 0.000000 8 H 1.074641 1.799872 0.000000 9 C 2.677913 3.479189 2.786898 0.000000 10 H 3.202071 4.045637 2.933704 1.075877 0.000000 11 H 2.391764 2.540505 3.108282 2.126752 3.055243 12 H 2.452379 2.628424 2.540141 2.129472 2.435839 13 C 2.015260 2.451022 2.391149 1.389967 2.121585 14 C 3.146625 4.033165 3.458521 1.388507 2.121436 15 H 4.040073 5.000282 4.181544 2.131242 2.441221 16 H 3.439454 4.151044 4.024737 2.125515 3.056249 11 12 13 14 15 11 H 0.000000 12 H 1.800854 0.000000 13 C 1.074281 1.076040 0.000000 14 C 2.704860 3.376568 2.411066 0.000000 15 H 3.755533 4.251658 3.378816 1.075970 0.000000 16 H 2.550972 3.751895 2.700531 1.074304 1.801752 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413216 -0.011911 0.276939 2 1 0 1.805861 -0.016496 1.278542 3 1 0 0.810403 -1.278999 -1.320390 4 1 0 1.285638 -2.137486 0.190652 5 6 0 0.968108 -1.213496 -0.260129 6 6 0 0.984845 1.199841 -0.253078 7 1 0 1.312966 2.114619 0.208990 8 1 0 0.838360 1.282015 -1.314512 9 6 0 -1.413560 0.008933 -0.277731 10 1 0 -1.805198 0.010395 -1.279793 11 1 0 -0.819075 1.286777 1.314995 12 1 0 -1.282500 2.133141 -0.205525 13 6 0 -0.965705 1.212843 0.253339 14 6 0 -0.986945 -1.198120 0.259832 15 1 0 -1.319011 -2.118325 -0.188126 16 1 0 -0.827188 -1.264177 1.320135 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5912468 4.0335921 2.4715372 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7548658818 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999922 -0.000126 0.000072 0.012497 Ang= -1.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619316437 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001074139 -0.000459202 -0.000127730 2 1 -0.000133416 -0.000024102 -0.000089056 3 1 -0.000179732 -0.000297598 -0.000043305 4 1 0.000074511 -0.000002891 -0.000141980 5 6 0.001052080 0.001133379 0.000899558 6 6 0.000701847 -0.000686341 -0.000695527 7 1 -0.000060916 0.000184213 0.000203187 8 1 -0.000467893 0.000035337 -0.000229480 9 6 -0.000755734 -0.000016575 0.000591473 10 1 -0.000132041 -0.000008537 -0.000052565 11 1 0.000014539 0.000219928 0.000167901 12 1 0.000078078 0.000016045 -0.000113853 13 6 0.000688135 0.000374237 0.000329395 14 6 0.000304512 -0.000367982 -0.000964045 15 1 0.000082788 -0.000025343 0.000236205 16 1 -0.000192619 -0.000074566 0.000029821 ------------------------------------------------------------------- Cartesian Forces: Max 0.001133379 RMS 0.000446738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001133550 RMS 0.000250713 Search for a saddle point. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09250 0.00608 0.01379 0.01721 0.01927 Eigenvalues --- 0.02375 0.02639 0.02977 0.03165 0.03478 Eigenvalues --- 0.04102 0.05007 0.05665 0.07340 0.08493 Eigenvalues --- 0.08916 0.09112 0.09568 0.09958 0.10874 Eigenvalues --- 0.11100 0.12760 0.13780 0.14846 0.15647 Eigenvalues --- 0.17929 0.18786 0.34709 0.36229 0.38934 Eigenvalues --- 0.39121 0.39206 0.39844 0.40083 0.40291 Eigenvalues --- 0.40309 0.40394 0.40404 0.46840 0.47537 Eigenvalues --- 0.55043 0.72043 Eigenvectors required to have negative eigenvalues: R9 R5 D14 D9 A11 1 0.28593 -0.27718 -0.27114 -0.25110 0.25036 D6 D8 A4 A16 D1 1 0.23760 0.23345 -0.22359 -0.18117 0.17342 RFO step: Lambda0=1.562872605D-05 Lambda=-3.16923549D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00514314 RMS(Int)= 0.00002766 Iteration 2 RMS(Cart)= 0.00002671 RMS(Int)= 0.00001332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 0.00002 0.00000 0.00011 0.00011 2.03313 R2 2.62554 -0.00113 0.00000 -0.00085 -0.00085 2.62470 R3 2.62717 0.00037 0.00000 -0.00190 -0.00191 2.62526 R4 2.02942 0.00010 0.00000 -0.00004 -0.00003 2.02939 R5 4.52514 0.00034 0.00000 -0.00306 -0.00307 4.52207 R6 2.03335 -0.00005 0.00000 0.00007 0.00007 2.03343 R7 2.03353 0.00003 0.00000 -0.00008 -0.00008 2.03345 R8 2.03078 -0.00003 0.00000 -0.00039 -0.00040 2.03038 R9 4.51862 -0.00058 0.00000 0.00482 0.00482 4.52344 R10 2.03311 -0.00002 0.00000 0.00006 0.00006 2.03317 R11 2.62666 0.00077 0.00000 -0.00123 -0.00123 2.62543 R12 2.62390 -0.00036 0.00000 0.00123 0.00123 2.62513 R13 2.03010 0.00007 0.00000 0.00017 0.00017 2.03027 R14 2.03342 0.00005 0.00000 0.00015 0.00015 2.03357 R15 2.03329 -0.00004 0.00000 0.00012 0.00012 2.03340 R16 2.03014 -0.00006 0.00000 -0.00003 -0.00003 2.03011 A1 2.06363 -0.00013 0.00000 -0.00117 -0.00116 2.06246 A2 2.06135 0.00014 0.00000 0.00007 0.00007 2.06142 A3 2.10333 0.00003 0.00000 0.00107 0.00106 2.10439 A4 0.99637 0.00025 0.00000 0.00071 0.00071 0.99708 A5 2.07308 0.00020 0.00000 0.00444 0.00445 2.07753 A6 2.07850 -0.00007 0.00000 -0.00263 -0.00263 2.07587 A7 1.98730 0.00006 0.00000 -0.00149 -0.00149 1.98581 A8 2.07521 -0.00007 0.00000 -0.00022 -0.00021 2.07500 A9 2.07740 -0.00047 0.00000 -0.00264 -0.00266 2.07474 A10 1.98305 0.00030 0.00000 0.00358 0.00359 1.98664 A11 0.99202 -0.00043 0.00000 0.00070 0.00070 0.99272 A12 2.06232 -0.00002 0.00000 -0.00072 -0.00072 2.06160 A13 2.06419 -0.00014 0.00000 -0.00257 -0.00257 2.06162 A14 2.10138 0.00019 0.00000 0.00420 0.00420 2.10558 A15 1.58843 -0.00029 0.00000 -0.00650 -0.00649 1.58193 A16 2.14482 0.00000 0.00000 -0.00874 -0.00871 2.13611 A17 1.48848 0.00008 0.00000 -0.00017 -0.00018 1.48830 A18 2.07279 0.00021 0.00000 0.00662 0.00656 2.07935 A19 2.07486 -0.00003 0.00000 0.00088 0.00085 2.07571 A20 1.98532 -0.00007 0.00000 0.00129 0.00125 1.98656 A21 1.57529 -0.00020 0.00000 0.00283 0.00283 1.57812 A22 1.49875 0.00001 0.00000 -0.00961 -0.00961 1.48914 A23 2.13840 0.00000 0.00000 -0.00069 -0.00072 2.13769 A24 2.07998 -0.00001 0.00000 -0.00344 -0.00344 2.07654 A25 2.07287 0.00013 0.00000 0.00542 0.00541 2.07828 A26 1.98691 -0.00002 0.00000 0.00098 0.00097 1.98788 D1 -2.87413 -0.00021 0.00000 0.00473 0.00473 -2.86940 D2 -0.31738 0.00017 0.00000 0.00485 0.00485 -0.31254 D3 0.62377 -0.00034 0.00000 0.00482 0.00483 0.62860 D4 -3.10267 0.00003 0.00000 0.00494 0.00494 -3.09773 D5 0.31125 0.00023 0.00000 -0.00234 -0.00234 0.30891 D6 2.86070 -0.00011 0.00000 0.00016 0.00016 2.86086 D7 3.09699 0.00031 0.00000 -0.00268 -0.00268 3.09431 D8 -0.63675 -0.00003 0.00000 -0.00018 -0.00018 -0.63693 D9 -1.87122 0.00027 0.00000 -0.00279 -0.00278 -1.87400 D10 1.82607 -0.00004 0.00000 -0.00240 -0.00240 1.82367 D11 2.03621 -0.00020 0.00000 -0.00950 -0.00949 2.02672 D12 -2.16591 -0.00019 0.00000 -0.01284 -0.01284 -2.17875 D13 -0.14550 -0.00021 0.00000 -0.01828 -0.01826 -0.16376 D14 1.87993 0.00042 0.00000 0.00092 0.00091 1.88084 D15 -1.82417 0.00000 0.00000 0.00220 0.00220 -1.82198 D16 -2.02165 -0.00010 0.00000 -0.00064 -0.00065 -2.02230 D17 0.17341 -0.00007 0.00000 -0.00164 -0.00161 0.17180 D18 2.18637 -0.00010 0.00000 -0.00208 -0.00207 2.18430 D19 -1.16937 0.00009 0.00000 -0.00007 -0.00007 -1.16944 D20 2.86248 0.00020 0.00000 0.01229 0.01231 2.87480 D21 0.31713 0.00003 0.00000 -0.00388 -0.00389 0.31324 D22 1.61518 0.00013 0.00000 0.00221 0.00222 1.61740 D23 -0.63615 0.00025 0.00000 0.01457 0.01460 -0.62155 D24 3.10168 0.00007 0.00000 -0.00159 -0.00160 3.10009 D25 1.17015 0.00014 0.00000 -0.00241 -0.00241 1.16774 D26 -0.32062 0.00025 0.00000 0.00687 0.00687 -0.31375 D27 -2.87886 0.00005 0.00000 0.00109 0.00110 -2.87776 D28 -1.61403 0.00007 0.00000 -0.00507 -0.00507 -1.61910 D29 -3.10480 0.00018 0.00000 0.00421 0.00421 -3.10059 D30 0.62015 -0.00001 0.00000 -0.00158 -0.00156 0.61858 Item Value Threshold Converged? Maximum Force 0.001134 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.017779 0.001800 NO RMS Displacement 0.005142 0.001200 NO Predicted change in Energy=-8.053153D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246062 -0.596875 1.818135 2 1 0 2.210938 0.384489 1.378569 3 1 0 1.020217 -2.182791 2.533948 4 1 0 0.128140 -0.812042 1.780125 5 6 0 1.066747 -1.327419 1.886296 6 6 0 3.477785 -1.234304 1.898736 7 1 0 4.374274 -0.647620 1.798727 8 1 0 3.582835 -2.079169 2.554151 9 6 0 2.349151 -3.000597 0.238317 10 1 0 2.382111 -3.979590 0.683360 11 1 0 3.580564 -1.417297 -0.479202 12 1 0 4.467774 -2.789825 0.279251 13 6 0 3.530507 -2.272738 0.168863 14 6 0 1.118298 -2.362693 0.149761 15 1 0 0.220055 -2.947441 0.245023 16 1 0 1.016811 -1.511447 -0.497678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075884 0.000000 3 H 2.128430 3.056737 0.000000 4 H 2.129163 2.435360 1.800834 0.000000 5 C 1.388929 2.120751 1.073908 1.076043 0.000000 6 C 1.389228 2.120369 2.709753 3.378238 2.412867 7 H 2.128906 2.433476 3.761250 4.249357 3.377800 8 H 2.127411 3.055111 2.564792 3.760271 2.709586 9 C 2.878252 3.574645 2.775752 3.478482 2.675804 10 H 3.570572 4.422420 2.916834 4.039386 3.195505 11 H 2.780602 2.928075 4.027459 4.170147 3.452961 12 H 3.480402 4.046984 4.163868 4.999667 4.035866 13 C 2.679257 3.203983 3.450112 4.038056 3.148542 14 C 2.678328 3.201694 2.392976 2.458256 2.022377 15 H 3.479159 4.043550 2.542465 2.631524 2.456652 16 H 2.776777 2.922467 3.105072 2.543087 2.391589 6 7 8 9 10 6 C 0.000000 7 H 1.076055 0.000000 8 H 1.074431 1.801770 0.000000 9 C 2.674060 3.474551 2.781024 0.000000 10 H 3.195972 4.039156 2.924584 1.075908 0.000000 11 H 2.387183 2.532063 3.104724 2.130269 3.058297 12 H 2.454070 2.628040 2.542306 2.129475 2.434920 13 C 2.018313 2.451410 2.393702 1.389317 2.120581 14 C 3.146325 4.032611 3.454768 1.389159 2.120450 15 H 4.035147 4.996070 4.170642 2.129770 2.435561 16 H 3.446158 4.158393 4.027462 2.129410 3.057880 11 12 13 14 15 11 H 0.000000 12 H 1.801729 0.000000 13 C 1.074371 1.076121 0.000000 14 C 2.711480 3.379083 2.413961 0.000000 15 H 3.762826 4.250780 3.379366 1.076031 0.000000 16 H 2.565547 3.761252 2.709706 1.074290 1.802361 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413349 0.014981 0.275545 2 1 0 1.808034 0.018947 1.276412 3 1 0 0.834681 -1.272451 -1.317526 4 1 0 1.324582 -2.110954 0.199020 5 6 0 0.990451 -1.195755 -0.257747 6 6 0 0.961580 1.216938 -0.254698 7 1 0 1.271736 2.138067 0.207056 8 1 0 0.812196 1.292242 -1.316025 9 6 0 -1.411165 -0.016015 -0.277170 10 1 0 -1.800236 -0.021955 -1.280248 11 1 0 -0.835798 1.276831 1.315170 12 1 0 -1.323521 2.110459 -0.205822 13 6 0 -0.991176 1.196615 0.255125 14 6 0 -0.964656 -1.217197 0.259073 15 1 0 -1.276673 -2.140056 -0.197895 16 1 0 -0.805296 -1.288531 1.319080 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5877758 4.0356353 2.4709037 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7510806839 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999957 0.000225 0.000029 -0.009294 Ang= 1.07 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619307497 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000450313 0.000114767 -0.000516064 2 1 -0.000123126 -0.000055574 -0.000151933 3 1 0.000208881 -0.000223601 0.000089041 4 1 -0.000034089 -0.000033132 0.000048265 5 6 -0.000131535 0.000678272 0.000363319 6 6 0.000726526 -0.000241482 0.000252131 7 1 0.000048113 0.000021625 0.000444608 8 1 0.000018644 -0.000113013 -0.000305313 9 6 -0.000702820 0.000115532 -0.000582429 10 1 0.000009283 -0.000028711 -0.000160693 11 1 -0.000335351 -0.000434070 -0.000339554 12 1 -0.000051239 0.000053397 -0.000194438 13 6 0.000203505 0.000593235 0.001043513 14 6 0.000411457 -0.000221215 0.000338769 15 1 0.000016050 0.000065707 -0.000160847 16 1 0.000186011 -0.000291737 -0.000168376 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043513 RMS 0.000339181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000657900 RMS 0.000207633 Search for a saddle point. Step number 18 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10418 0.00491 0.01561 0.01700 0.02006 Eigenvalues --- 0.02583 0.02733 0.02976 0.03163 0.03486 Eigenvalues --- 0.04266 0.05049 0.05648 0.07143 0.08397 Eigenvalues --- 0.08918 0.09077 0.09619 0.10815 0.10980 Eigenvalues --- 0.11127 0.12888 0.13767 0.15019 0.15720 Eigenvalues --- 0.17990 0.18778 0.34563 0.36245 0.38955 Eigenvalues --- 0.39123 0.39307 0.39848 0.40089 0.40291 Eigenvalues --- 0.40310 0.40386 0.40406 0.46929 0.47785 Eigenvalues --- 0.55031 0.73100 Eigenvectors required to have negative eigenvalues: R5 R9 D14 A11 D9 1 -0.28170 0.27870 -0.26172 0.24947 -0.24845 A4 D6 D8 R12 A23 1 -0.24168 0.22758 0.21989 0.18019 0.17633 RFO step: Lambda0=2.479766256D-06 Lambda=-3.10320492D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00362930 RMS(Int)= 0.00001110 Iteration 2 RMS(Cart)= 0.00001168 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03313 0.00002 0.00000 -0.00007 -0.00007 2.03306 R2 2.62470 -0.00016 0.00000 0.00051 0.00051 2.62520 R3 2.62526 0.00061 0.00000 0.00028 0.00028 2.62554 R4 2.02939 0.00025 0.00000 0.00041 0.00041 2.02981 R5 4.52207 0.00022 0.00000 0.00022 0.00022 4.52229 R6 2.03343 0.00001 0.00000 -0.00012 -0.00012 2.03330 R7 2.03345 0.00001 0.00000 -0.00010 -0.00010 2.03335 R8 2.03038 -0.00017 0.00000 -0.00026 -0.00026 2.03012 R9 4.52344 0.00002 0.00000 -0.00430 -0.00430 4.51914 R10 2.03317 -0.00004 0.00000 -0.00011 -0.00011 2.03306 R11 2.62543 0.00014 0.00000 0.00037 0.00037 2.62580 R12 2.62513 -0.00066 0.00000 0.00015 0.00015 2.62528 R13 2.03027 -0.00016 0.00000 -0.00013 -0.00013 2.03013 R14 2.03357 -0.00009 0.00000 -0.00015 -0.00015 2.03342 R15 2.03340 -0.00006 0.00000 -0.00007 -0.00007 2.03334 R16 2.03011 -0.00015 0.00000 -0.00005 -0.00005 2.03007 A1 2.06246 -0.00010 0.00000 0.00080 0.00080 2.06326 A2 2.06142 0.00012 0.00000 0.00135 0.00135 2.06277 A3 2.10439 0.00001 0.00000 -0.00165 -0.00165 2.10274 A4 0.99708 0.00037 0.00000 -0.00164 -0.00164 0.99544 A5 2.07753 0.00001 0.00000 -0.00400 -0.00400 2.07354 A6 2.07587 0.00008 0.00000 0.00154 0.00154 2.07741 A7 1.98581 -0.00003 0.00000 0.00161 0.00161 1.98742 A8 2.07500 0.00001 0.00000 0.00161 0.00161 2.07662 A9 2.07474 0.00035 0.00000 -0.00034 -0.00035 2.07439 A10 1.98664 -0.00033 0.00000 -0.00021 -0.00021 1.98643 A11 0.99272 0.00020 0.00000 0.00303 0.00304 0.99575 A12 2.06160 0.00003 0.00000 0.00100 0.00100 2.06260 A13 2.06162 0.00013 0.00000 0.00133 0.00133 2.06295 A14 2.10558 -0.00017 0.00000 -0.00226 -0.00226 2.10331 A15 1.58193 0.00027 0.00000 -0.00112 -0.00112 1.58081 A16 2.13611 0.00037 0.00000 0.00531 0.00531 2.14141 A17 1.48830 -0.00007 0.00000 0.00370 0.00370 1.49200 A18 2.07935 -0.00044 0.00000 -0.00412 -0.00412 2.07523 A19 2.07571 0.00005 0.00000 0.00067 0.00067 2.07638 A20 1.98656 0.00010 0.00000 -0.00048 -0.00050 1.98606 A21 1.57812 0.00015 0.00000 -0.00126 -0.00126 1.57686 A22 1.48914 0.00015 0.00000 0.00555 0.00555 1.49469 A23 2.13769 0.00006 0.00000 0.00277 0.00276 2.14045 A24 2.07654 0.00008 0.00000 0.00109 0.00109 2.07763 A25 2.07828 -0.00026 0.00000 -0.00337 -0.00337 2.07491 A26 1.98788 0.00001 0.00000 -0.00107 -0.00108 1.98680 D1 -2.86940 -0.00006 0.00000 -0.00234 -0.00235 -2.87174 D2 -0.31254 0.00004 0.00000 -0.00336 -0.00336 -0.31590 D3 0.62860 -0.00019 0.00000 -0.00419 -0.00419 0.62441 D4 -3.09773 -0.00009 0.00000 -0.00521 -0.00521 -3.10294 D5 0.30891 0.00016 0.00000 0.00645 0.00645 0.31536 D6 2.86086 0.00010 0.00000 0.00830 0.00830 2.86916 D7 3.09431 0.00025 0.00000 0.00819 0.00819 3.10249 D8 -0.63693 0.00018 0.00000 0.01003 0.01003 -0.62689 D9 -1.87400 0.00014 0.00000 0.00069 0.00069 -1.87331 D10 1.82367 0.00001 0.00000 0.00156 0.00156 1.82524 D11 2.02672 0.00000 0.00000 0.00571 0.00571 2.03243 D12 -2.17875 0.00006 0.00000 0.00672 0.00671 -2.17204 D13 -0.16376 0.00019 0.00000 0.00971 0.00972 -0.15404 D14 1.88084 -0.00031 0.00000 -0.00605 -0.00605 1.87479 D15 -1.82198 -0.00028 0.00000 -0.00370 -0.00370 -1.82568 D16 -2.02230 -0.00010 0.00000 -0.00510 -0.00509 -2.02740 D17 0.17180 -0.00028 0.00000 -0.00873 -0.00874 0.16306 D18 2.18430 -0.00013 0.00000 -0.00575 -0.00574 2.17856 D19 -1.16944 0.00015 0.00000 -0.00176 -0.00175 -1.17119 D20 2.87480 -0.00029 0.00000 -0.00562 -0.00561 2.86918 D21 0.31324 0.00022 0.00000 0.00183 0.00183 0.31507 D22 1.61740 0.00017 0.00000 -0.00125 -0.00125 1.61615 D23 -0.62155 -0.00028 0.00000 -0.00511 -0.00511 -0.62665 D24 3.10009 0.00023 0.00000 0.00233 0.00233 3.10242 D25 1.16774 0.00018 0.00000 0.00301 0.00301 1.17075 D26 -0.31375 -0.00007 0.00000 -0.00260 -0.00260 -0.31635 D27 -2.87776 0.00024 0.00000 0.00400 0.00400 -2.87376 D28 -1.61910 0.00019 0.00000 0.00257 0.00257 -1.61652 D29 -3.10059 -0.00007 0.00000 -0.00303 -0.00303 -3.10362 D30 0.61858 0.00025 0.00000 0.00357 0.00357 0.62215 Item Value Threshold Converged? Maximum Force 0.000658 0.000450 NO RMS Force 0.000208 0.000300 YES Maximum Displacement 0.015897 0.001800 NO RMS Displacement 0.003632 0.001200 NO Predicted change in Energy=-1.429331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.246254 -0.595387 1.815903 2 1 0 2.210942 0.384725 1.373653 3 1 0 1.026605 -2.181450 2.535918 4 1 0 0.127489 -0.814089 1.781735 5 6 0 1.067493 -1.327140 1.886125 6 6 0 3.477705 -1.233098 1.900835 7 1 0 4.375581 -0.647591 1.807140 8 1 0 3.578687 -2.080719 2.553097 9 6 0 2.348799 -3.001601 0.238881 10 1 0 2.382194 -3.981402 0.681972 11 1 0 3.575451 -1.419306 -0.481863 12 1 0 4.467703 -2.787861 0.276861 13 6 0 3.529403 -2.272107 0.169852 14 6 0 1.118515 -2.362273 0.151438 15 1 0 0.219058 -2.945657 0.243116 16 1 0 1.020390 -1.512400 -0.498280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075849 0.000000 3 H 2.126396 3.055940 0.000000 4 H 2.130296 2.438127 1.801909 0.000000 5 C 1.389198 2.121458 1.074127 1.075977 0.000000 6 C 1.389374 2.121311 2.703811 3.378417 2.412090 7 H 2.129985 2.437058 3.754928 4.251429 3.378087 8 H 2.127215 3.056179 2.554127 3.756343 2.705333 9 C 2.878781 3.574061 2.774387 3.478480 2.675626 10 H 3.573427 4.423892 2.917973 4.040427 3.197425 11 H 2.779449 2.925637 4.022994 4.168765 3.450465 12 H 3.480005 4.044902 4.160797 4.999788 4.035451 13 C 2.677190 3.200974 3.445357 4.036954 3.146355 14 C 2.676589 3.198939 2.393092 2.457006 2.020703 15 H 3.479505 4.041926 2.548153 2.630460 2.457421 16 H 2.774725 2.919012 3.107092 2.546248 2.392055 6 7 8 9 10 6 C 0.000000 7 H 1.076001 0.000000 8 H 1.074293 1.801485 0.000000 9 C 2.676587 3.479747 2.777813 0.000000 10 H 3.199835 4.043994 2.923235 1.075851 0.000000 11 H 2.391960 2.544659 3.106197 2.127863 3.056584 12 H 2.456558 2.632679 2.543945 2.129996 2.436802 13 C 2.019533 2.456783 2.391426 1.389514 2.121331 14 C 3.146618 4.036083 3.449592 1.389239 2.121304 15 H 4.037285 5.000396 4.167882 2.130480 2.438139 16 H 3.445600 4.161750 4.022284 2.127392 3.056710 11 12 13 14 15 11 H 0.000000 12 H 1.801310 0.000000 13 C 1.074301 1.076040 0.000000 14 C 2.706804 3.378449 2.412644 0.000000 15 H 3.757754 4.251709 3.378967 1.075995 0.000000 16 H 2.556809 3.756543 2.705310 1.074265 1.801673 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412563 -0.002035 0.277675 2 1 0 1.804856 -0.003402 1.279451 3 1 0 0.820349 -1.275672 -1.318788 4 1 0 1.298091 -2.127662 0.195396 5 6 0 0.975334 -1.206864 -0.258131 6 6 0 0.978100 1.205223 -0.255365 7 1 0 1.303134 2.123761 0.201164 8 1 0 0.825223 1.278448 -1.316200 9 6 0 -1.412123 0.000877 -0.277771 10 1 0 -1.803548 0.000345 -1.279890 11 1 0 -0.823329 1.281366 1.316427 12 1 0 -1.298538 2.126480 -0.201689 13 6 0 -0.975732 1.207470 0.255562 14 6 0 -0.978297 -1.205170 0.258168 15 1 0 -1.303176 -2.125221 -0.195401 16 1 0 -0.822121 -1.275442 1.318695 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906412 4.0345470 2.4720205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7669308975 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000136 0.000022 0.006084 Ang= -0.70 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619321572 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000151804 0.000035341 -0.000090273 2 1 -0.000030227 -0.000010530 -0.000020787 3 1 -0.000154066 -0.000103174 -0.000017298 4 1 -0.000008504 -0.000021233 0.000033388 5 6 0.000153814 0.000286107 0.000141952 6 6 0.000116576 -0.000127803 -0.000003511 7 1 0.000022988 -0.000025202 0.000009879 8 1 0.000015130 0.000018251 -0.000012448 9 6 -0.000109276 0.000067535 -0.000165056 10 1 -0.000028144 -0.000001018 -0.000014491 11 1 -0.000079613 -0.000024384 0.000022804 12 1 -0.000007582 0.000020399 -0.000004504 13 6 0.000019795 0.000065284 0.000115103 14 6 0.000218451 -0.000102305 0.000008732 15 1 0.000029093 -0.000005296 0.000025950 16 1 -0.000006630 -0.000071973 -0.000029440 ------------------------------------------------------------------- Cartesian Forces: Max 0.000286107 RMS 0.000087118 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215292 RMS 0.000061238 Search for a saddle point. Step number 19 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 16 17 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10997 0.00420 0.01592 0.01688 0.01851 Eigenvalues --- 0.02492 0.02682 0.03075 0.03384 0.03663 Eigenvalues --- 0.04591 0.05139 0.06028 0.06860 0.08609 Eigenvalues --- 0.08933 0.09163 0.09684 0.10915 0.11116 Eigenvalues --- 0.11593 0.12898 0.13775 0.15223 0.15792 Eigenvalues --- 0.18046 0.18828 0.34635 0.36195 0.38963 Eigenvalues --- 0.39124 0.39303 0.39847 0.40100 0.40290 Eigenvalues --- 0.40315 0.40368 0.40407 0.46962 0.47896 Eigenvalues --- 0.55090 0.71805 Eigenvectors required to have negative eigenvalues: R9 R5 D9 A4 D14 1 0.31251 -0.29753 -0.24633 -0.24292 -0.23948 A11 D6 R12 D8 R2 1 0.23142 0.19089 0.18209 0.17871 0.17435 RFO step: Lambda0=6.397638606D-07 Lambda=-7.93934563D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00787959 RMS(Int)= 0.00003014 Iteration 2 RMS(Cart)= 0.00003673 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000821 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 -0.00002 -0.00002 2.03304 R2 2.62520 -0.00009 0.00000 0.00043 0.00043 2.62563 R3 2.62554 0.00017 0.00000 0.00000 -0.00001 2.62553 R4 2.02981 0.00009 0.00000 0.00096 0.00096 2.03077 R5 4.52229 0.00009 0.00000 -0.00451 -0.00451 4.51777 R6 2.03330 -0.00001 0.00000 0.00016 0.00016 2.03346 R7 2.03335 0.00000 0.00000 -0.00010 -0.00010 2.03325 R8 2.03012 -0.00002 0.00000 -0.00053 -0.00054 2.02958 R9 4.51914 -0.00004 0.00000 0.00050 0.00050 4.51964 R10 2.03306 -0.00001 0.00000 -0.00007 -0.00007 2.03299 R11 2.62580 -0.00002 0.00000 -0.00131 -0.00131 2.62449 R12 2.62528 -0.00022 0.00000 -0.00049 -0.00048 2.62480 R13 2.03013 -0.00004 0.00000 -0.00034 -0.00034 2.02980 R14 2.03342 -0.00002 0.00000 -0.00034 -0.00034 2.03308 R15 2.03334 -0.00002 0.00000 -0.00004 -0.00004 2.03329 R16 2.03007 -0.00004 0.00000 -0.00020 -0.00020 2.02987 A1 2.06326 -0.00004 0.00000 -0.00085 -0.00085 2.06242 A2 2.06277 0.00003 0.00000 -0.00030 -0.00030 2.06247 A3 2.10274 0.00001 0.00000 0.00109 0.00108 2.10382 A4 0.99544 0.00015 0.00000 0.00243 0.00242 0.99786 A5 2.07354 0.00011 0.00000 0.00414 0.00415 2.07768 A6 2.07741 0.00002 0.00000 -0.00070 -0.00069 2.07672 A7 1.98742 -0.00007 0.00000 -0.00254 -0.00255 1.98488 A8 2.07662 0.00000 0.00000 0.00208 0.00208 2.07869 A9 2.07439 0.00006 0.00000 0.00119 0.00119 2.07558 A10 1.98643 -0.00006 0.00000 0.00049 0.00048 1.98691 A11 0.99575 -0.00003 0.00000 -0.00009 -0.00009 0.99566 A12 2.06260 0.00004 0.00000 0.00109 0.00109 2.06369 A13 2.06295 0.00002 0.00000 0.00002 0.00002 2.06297 A14 2.10331 -0.00007 0.00000 -0.00152 -0.00152 2.10180 A15 1.58081 0.00006 0.00000 -0.00438 -0.00441 1.57641 A16 2.14141 0.00000 0.00000 0.00183 0.00183 2.14324 A17 1.49200 -0.00004 0.00000 0.00359 0.00360 1.49560 A18 2.07523 -0.00005 0.00000 -0.00331 -0.00331 2.07192 A19 2.07638 0.00000 0.00000 0.00219 0.00220 2.07857 A20 1.98606 0.00003 0.00000 0.00131 0.00131 1.98737 A21 1.57686 0.00013 0.00000 0.00940 0.00938 1.58625 A22 1.49469 -0.00003 0.00000 -0.00618 -0.00617 1.48852 A23 2.14045 -0.00003 0.00000 -0.00123 -0.00124 2.13921 A24 2.07763 0.00002 0.00000 -0.00106 -0.00105 2.07658 A25 2.07491 -0.00008 0.00000 -0.00070 -0.00071 2.07420 A26 1.98680 0.00002 0.00000 0.00010 0.00009 1.98689 D1 -2.87174 -0.00006 0.00000 0.00340 0.00339 -2.86835 D2 -0.31590 0.00001 0.00000 0.00423 0.00423 -0.31167 D3 0.62441 -0.00007 0.00000 0.00366 0.00367 0.62808 D4 -3.10294 0.00001 0.00000 0.00449 0.00450 -3.09843 D5 0.31536 0.00001 0.00000 -0.00162 -0.00163 0.31373 D6 2.86916 -0.00002 0.00000 0.00541 0.00542 2.87458 D7 3.10249 0.00000 0.00000 -0.00200 -0.00201 3.10048 D8 -0.62689 -0.00003 0.00000 0.00504 0.00504 -0.62186 D9 -1.87331 0.00015 0.00000 -0.00064 -0.00062 -1.87393 D10 1.82524 0.00005 0.00000 -0.00187 -0.00186 1.82338 D11 2.03243 -0.00007 0.00000 -0.01102 -0.01101 2.02142 D12 -2.17204 -0.00005 0.00000 -0.01265 -0.01266 -2.18470 D13 -0.15404 -0.00006 0.00000 -0.01697 -0.01697 -0.17101 D14 1.87479 0.00004 0.00000 -0.00262 -0.00265 1.87214 D15 -1.82568 0.00003 0.00000 0.00457 0.00455 -1.82113 D16 -2.02740 -0.00005 0.00000 -0.00831 -0.00830 -2.03570 D17 0.16306 -0.00006 0.00000 -0.01517 -0.01518 0.14787 D18 2.17856 -0.00005 0.00000 -0.01077 -0.01076 2.16781 D19 -1.17119 0.00004 0.00000 0.00218 0.00219 -1.16901 D20 2.86918 0.00001 0.00000 0.00455 0.00455 2.87373 D21 0.31507 0.00003 0.00000 0.00377 0.00377 0.31884 D22 1.61615 0.00003 0.00000 0.00093 0.00094 1.61709 D23 -0.62665 0.00000 0.00000 0.00331 0.00330 -0.62335 D24 3.10242 0.00002 0.00000 0.00253 0.00252 3.10494 D25 1.17075 0.00004 0.00000 0.00119 0.00119 1.17194 D26 -0.31635 0.00000 0.00000 0.00300 0.00300 -0.31335 D27 -2.87376 0.00006 0.00000 0.00603 0.00603 -2.86773 D28 -1.61652 0.00005 0.00000 0.00222 0.00222 -1.61430 D29 -3.10362 0.00001 0.00000 0.00403 0.00403 -3.09959 D30 0.62215 0.00007 0.00000 0.00706 0.00706 0.62922 Item Value Threshold Converged? Maximum Force 0.000215 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.022095 0.001800 NO RMS Displacement 0.007874 0.001200 NO Predicted change in Energy=-3.636484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.248644 -0.595341 1.816785 2 1 0 2.217779 0.384740 1.374162 3 1 0 1.014912 -2.175315 2.535553 4 1 0 0.129269 -0.804821 1.773540 5 6 0 1.066346 -1.322054 1.884290 6 6 0 3.477794 -1.237122 1.904305 7 1 0 4.378965 -0.656738 1.810974 8 1 0 3.574537 -2.087874 2.552656 9 6 0 2.351807 -3.002339 0.238576 10 1 0 2.389102 -3.982374 0.680749 11 1 0 3.564945 -1.412739 -0.480689 12 1 0 4.470308 -2.777957 0.269585 13 6 0 3.528462 -2.267931 0.168198 14 6 0 1.119742 -2.366513 0.154814 15 1 0 0.222830 -2.953001 0.251224 16 1 0 1.016827 -1.519979 -0.498339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075838 0.000000 3 H 2.129563 3.057711 0.000000 4 H 2.130142 2.436480 1.800911 0.000000 5 C 1.389423 2.121126 1.074636 1.076062 0.000000 6 C 1.389372 2.121115 2.710068 3.378847 2.413027 7 H 2.131213 2.438484 3.761375 4.252440 3.379566 8 H 2.127710 3.056707 2.561175 3.758074 2.706329 9 C 2.880109 3.574888 2.783408 3.482080 2.680326 10 H 3.575234 4.425139 2.931579 4.049430 3.205542 11 H 2.771132 2.913118 4.022673 4.153912 3.441562 12 H 3.477561 4.036909 4.175829 4.999977 4.039045 13 C 2.674571 3.195138 3.454110 4.033898 3.146693 14 C 2.678361 3.203418 2.390704 2.457681 2.021097 15 H 3.480440 4.047385 2.539753 2.634554 2.457318 16 H 2.780670 2.928566 3.103864 2.541780 2.391349 6 7 8 9 10 6 C 0.000000 7 H 1.075948 0.000000 8 H 1.074010 1.801485 0.000000 9 C 2.675536 3.476154 2.772415 0.000000 10 H 3.196678 4.036932 2.915206 1.075814 0.000000 11 H 2.393039 2.546740 3.107585 2.125059 3.055253 12 H 2.455924 2.623698 2.547751 2.130576 2.439486 13 C 2.019704 2.453164 2.391691 1.388821 2.121359 14 C 3.145895 4.035929 3.442863 1.388984 2.121059 15 H 4.033821 4.997909 4.156799 2.129587 2.436562 16 H 3.450952 4.169182 4.021562 2.126643 3.055614 11 12 13 14 15 11 H 0.000000 12 H 1.801781 0.000000 13 C 1.074123 1.075862 0.000000 14 C 2.700475 3.377684 2.410774 0.000000 15 H 3.752044 4.251123 3.376895 1.075972 0.000000 16 H 2.550434 3.754830 2.704074 1.074160 1.801619 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412853 0.009549 0.277036 2 1 0 1.804896 0.015337 1.278883 3 1 0 0.833080 -1.281989 -1.313822 4 1 0 1.313211 -2.117134 0.207785 5 6 0 0.985626 -1.201616 -0.253109 6 6 0 0.969006 1.211342 -0.260594 7 1 0 1.284296 2.135178 0.191937 8 1 0 0.810610 1.279078 -1.320697 9 6 0 -1.413310 -0.006351 -0.277560 10 1 0 -1.805876 -0.005718 -1.279192 11 1 0 -0.826227 1.265014 1.320827 12 1 0 -1.311538 2.119955 -0.189128 13 6 0 -0.982378 1.199470 0.260138 14 6 0 -0.970980 -1.211267 0.253287 15 1 0 -1.288640 -2.131074 -0.205802 16 1 0 -0.818719 -1.285400 1.314013 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5920856 4.0330499 2.4716246 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7689049127 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000047 -0.000091 -0.003392 Ang= 0.39 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619313821 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000131388 -0.000205581 0.000159249 2 1 0.000002652 -0.000004210 -0.000023471 3 1 0.000343002 0.000303709 -0.000073743 4 1 0.000064967 0.000053145 0.000001965 5 6 0.000000399 -0.000317423 0.000150728 6 6 -0.000009889 -0.000067340 -0.000577447 7 1 -0.000101596 0.000202882 0.000248026 8 1 -0.000009822 -0.000032251 0.000195186 9 6 -0.000329306 -0.000226791 0.000452153 10 1 0.000053050 -0.000024706 0.000027112 11 1 0.000282876 0.000141949 0.000009764 12 1 0.000047121 -0.000071135 -0.000012179 13 6 0.000231414 0.000109938 -0.000148256 14 6 -0.000317695 0.000024836 -0.000316935 15 1 -0.000062570 0.000044971 -0.000073010 16 1 -0.000063214 0.000068007 -0.000019140 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577447 RMS 0.000188617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000557060 RMS 0.000154494 Search for a saddle point. Step number 20 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11491 0.00616 0.01642 0.01762 0.01997 Eigenvalues --- 0.02619 0.02723 0.03057 0.03245 0.03725 Eigenvalues --- 0.04618 0.05193 0.06278 0.07008 0.08604 Eigenvalues --- 0.08915 0.09141 0.09687 0.10938 0.11144 Eigenvalues --- 0.12048 0.12883 0.13861 0.15371 0.15881 Eigenvalues --- 0.18052 0.18823 0.34855 0.36236 0.38970 Eigenvalues --- 0.39125 0.39411 0.39852 0.40107 0.40292 Eigenvalues --- 0.40324 0.40376 0.40411 0.46967 0.48042 Eigenvalues --- 0.55087 0.72480 Eigenvectors required to have negative eigenvalues: R5 R9 D9 D14 A4 1 0.31049 -0.30586 0.24528 0.24273 0.24029 A11 D6 D8 R12 R2 1 -0.23427 -0.19067 -0.18190 -0.18017 -0.17526 RFO step: Lambda0=5.415081217D-08 Lambda=-1.73352758D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00560356 RMS(Int)= 0.00001554 Iteration 2 RMS(Cart)= 0.00001910 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03304 0.00001 0.00000 0.00002 0.00002 2.03306 R2 2.62563 -0.00025 0.00000 -0.00026 -0.00026 2.62537 R3 2.62553 -0.00015 0.00000 -0.00019 -0.00020 2.62534 R4 2.03077 -0.00039 0.00000 -0.00082 -0.00082 2.02995 R5 4.51777 0.00008 0.00000 0.00283 0.00283 4.52061 R6 2.03346 -0.00003 0.00000 -0.00012 -0.00012 2.03334 R7 2.03325 0.00000 0.00000 0.00008 0.00008 2.03332 R8 2.02958 0.00014 0.00000 0.00042 0.00042 2.03001 R9 4.51964 -0.00001 0.00000 0.00090 0.00090 4.52054 R10 2.03299 0.00004 0.00000 0.00007 0.00007 2.03307 R11 2.62449 0.00056 0.00000 0.00086 0.00087 2.62536 R12 2.62480 0.00030 0.00000 0.00056 0.00056 2.62536 R13 2.02980 0.00012 0.00000 0.00024 0.00024 2.03004 R14 2.03308 0.00007 0.00000 0.00026 0.00026 2.03334 R15 2.03329 0.00002 0.00000 0.00003 0.00003 2.03332 R16 2.02987 0.00007 0.00000 0.00015 0.00015 2.03002 A1 2.06242 0.00000 0.00000 0.00043 0.00043 2.06285 A2 2.06247 -0.00002 0.00000 0.00035 0.00035 2.06283 A3 2.10382 0.00004 0.00000 -0.00066 -0.00066 2.10316 A4 0.99786 -0.00004 0.00000 -0.00191 -0.00191 0.99594 A5 2.07768 -0.00012 0.00000 -0.00291 -0.00290 2.07478 A6 2.07672 -0.00009 0.00000 0.00033 0.00033 2.07705 A7 1.98488 0.00013 0.00000 0.00172 0.00171 1.98659 A8 2.07869 -0.00006 0.00000 -0.00167 -0.00167 2.07702 A9 2.07558 -0.00034 0.00000 -0.00089 -0.00089 2.07468 A10 1.98691 0.00023 0.00000 -0.00038 -0.00039 1.98651 A11 0.99566 -0.00002 0.00000 0.00026 0.00026 0.99592 A12 2.06369 -0.00016 0.00000 -0.00089 -0.00089 2.06280 A13 2.06297 -0.00005 0.00000 -0.00012 -0.00012 2.06286 A14 2.10180 0.00022 0.00000 0.00140 0.00140 2.10320 A15 1.57641 -0.00013 0.00000 0.00288 0.00287 1.57928 A16 2.14324 -0.00004 0.00000 -0.00227 -0.00228 2.14096 A17 1.49560 0.00003 0.00000 -0.00262 -0.00261 1.49298 A18 2.07192 0.00020 0.00000 0.00293 0.00294 2.07485 A19 2.07857 -0.00002 0.00000 -0.00148 -0.00148 2.07710 A20 1.98737 -0.00011 0.00000 -0.00087 -0.00088 1.98650 A21 1.58625 -0.00044 0.00000 -0.00660 -0.00660 1.57964 A22 1.48852 0.00018 0.00000 0.00434 0.00434 1.49286 A23 2.13921 0.00013 0.00000 0.00175 0.00174 2.14095 A24 2.07658 -0.00002 0.00000 0.00052 0.00052 2.07710 A25 2.07420 0.00020 0.00000 0.00048 0.00048 2.07468 A26 1.98689 -0.00010 0.00000 -0.00034 -0.00035 1.98654 D1 -2.86835 0.00005 0.00000 -0.00225 -0.00226 -2.87060 D2 -0.31167 -0.00003 0.00000 -0.00329 -0.00328 -0.31496 D3 0.62808 -0.00002 0.00000 -0.00273 -0.00273 0.62535 D4 -3.09843 -0.00011 0.00000 -0.00376 -0.00375 -3.10219 D5 0.31373 0.00015 0.00000 0.00199 0.00199 0.31572 D6 2.87458 -0.00009 0.00000 -0.00360 -0.00360 2.87098 D7 3.10048 0.00023 0.00000 0.00248 0.00247 3.10295 D8 -0.62186 -0.00001 0.00000 -0.00311 -0.00311 -0.62497 D9 -1.87393 -0.00022 0.00000 0.00013 0.00014 -1.87379 D10 1.82338 -0.00008 0.00000 0.00145 0.00146 1.82483 D11 2.02142 0.00007 0.00000 0.00760 0.00760 2.02902 D12 -2.18470 0.00009 0.00000 0.00856 0.00855 -2.17615 D13 -0.17101 0.00010 0.00000 0.01142 0.01142 -0.15959 D14 1.87214 0.00006 0.00000 0.00145 0.00143 1.87358 D15 -1.82113 -0.00025 0.00000 -0.00426 -0.00427 -1.82540 D16 -2.03570 0.00013 0.00000 0.00603 0.00603 -2.02967 D17 0.14787 0.00026 0.00000 0.01101 0.01100 0.15887 D18 2.16781 0.00015 0.00000 0.00766 0.00766 2.17547 D19 -1.16901 -0.00001 0.00000 -0.00202 -0.00202 -1.17102 D20 2.87373 0.00004 0.00000 -0.00256 -0.00256 2.87117 D21 0.31884 -0.00004 0.00000 -0.00335 -0.00335 0.31549 D22 1.61709 0.00003 0.00000 -0.00082 -0.00082 1.61627 D23 -0.62335 0.00008 0.00000 -0.00137 -0.00137 -0.62472 D24 3.10494 0.00000 0.00000 -0.00215 -0.00216 3.10278 D25 1.17194 0.00001 0.00000 -0.00075 -0.00076 1.17119 D26 -0.31335 0.00005 0.00000 -0.00204 -0.00204 -0.31538 D27 -2.86773 -0.00006 0.00000 -0.00311 -0.00311 -2.87084 D28 -1.61430 -0.00001 0.00000 -0.00179 -0.00179 -1.61609 D29 -3.09959 0.00003 0.00000 -0.00308 -0.00307 -3.10266 D30 0.62922 -0.00007 0.00000 -0.00415 -0.00415 0.62507 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.015841 0.001800 NO RMS Displacement 0.005609 0.001200 NO Predicted change in Energy=-8.647333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247114 -0.595451 1.816002 2 1 0 2.212903 0.384615 1.373559 3 1 0 1.023295 -2.179614 2.535807 4 1 0 0.128227 -0.811330 1.779461 5 6 0 1.067314 -1.325769 1.885480 6 6 0 3.477878 -1.234108 1.902027 7 1 0 4.376541 -0.649675 1.809333 8 1 0 3.577489 -2.082717 2.553116 9 6 0 2.349556 -3.001699 0.238686 10 1 0 2.384078 -3.981635 0.681393 11 1 0 3.572864 -1.417117 -0.481293 12 1 0 4.468439 -2.785409 0.274410 13 6 0 3.529192 -2.271163 0.168873 14 6 0 1.118612 -2.363364 0.152576 15 1 0 0.220060 -2.947883 0.245797 16 1 0 1.018708 -1.515036 -0.498845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 H 2.127305 3.056348 0.000000 4 H 2.130169 2.437400 1.801502 0.000000 5 C 1.389288 2.121285 1.074204 1.075998 0.000000 6 C 1.389268 2.121251 2.705667 3.378450 2.412363 7 H 2.130128 2.437414 3.756692 4.251494 3.378445 8 H 2.127251 3.056335 2.556090 3.756645 2.705493 9 C 2.878967 3.574036 2.776968 3.479368 2.676717 10 H 3.573842 4.424086 2.921961 4.042951 3.199581 11 H 2.776745 2.921679 4.023008 4.164554 3.447860 12 H 3.479470 4.042848 4.165323 4.999961 4.036551 13 C 2.676709 3.199538 3.448227 4.036294 3.146641 14 C 2.676943 3.199947 2.392204 2.456914 2.020443 15 H 3.479717 4.043367 2.545499 2.631618 2.457163 16 H 2.777253 2.922443 3.106573 2.545356 2.392319 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074233 1.801474 0.000000 9 C 2.676600 3.479600 2.776497 0.000000 10 H 3.199258 4.042786 2.921210 1.075852 0.000000 11 H 2.392222 2.545944 3.106554 2.127381 3.056437 12 H 2.457007 2.631690 2.545597 2.130194 2.437449 13 C 2.020381 2.457302 2.392166 1.389280 2.121245 14 C 3.146734 4.036790 3.447816 1.389283 2.121285 15 H 4.036521 5.000274 4.164680 2.130187 2.437490 16 H 3.448279 4.165523 4.022946 2.127269 3.056356 11 12 13 14 15 11 H 0.000000 12 H 1.801489 0.000000 13 C 1.074252 1.075998 0.000000 14 C 2.705647 3.378506 2.412397 0.000000 15 H 3.756754 4.251581 3.378494 1.075987 0.000000 16 H 2.556092 3.756650 2.705569 1.074240 1.801495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412509 -0.000966 0.277614 2 1 0 1.804582 -0.001122 1.279480 3 1 0 0.822000 -1.278874 -1.317276 4 1 0 1.298959 -2.126655 0.199030 5 6 0 0.976145 -1.206906 -0.256628 6 6 0 0.977849 1.205456 -0.256876 7 1 0 1.302541 2.124837 0.198166 8 1 0 0.823489 1.277215 -1.317536 9 6 0 -1.412394 0.001090 -0.277696 10 1 0 -1.804199 0.001563 -1.279667 11 1 0 -0.821692 1.278503 1.317622 12 1 0 -1.299122 2.126786 -0.198241 13 6 0 -0.976103 1.206872 0.256941 14 6 0 -0.978018 -1.205524 0.256633 15 1 0 -1.302406 -2.124794 -0.198849 16 1 0 -0.824082 -1.277589 1.317341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906119 4.0338551 2.4716773 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7600742705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000040 0.000097 0.003244 Ang= -0.37 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322446 A.U. after 10 cycles NFock= 10 Conv=0.81D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031689 0.000000974 -0.000003584 2 1 -0.000001346 -0.000005805 -0.000009538 3 1 -0.000002800 -0.000021763 0.000011318 4 1 0.000003477 0.000002889 0.000026946 5 6 0.000003474 0.000036632 -0.000031946 6 6 -0.000010478 0.000003548 0.000022832 7 1 0.000007687 -0.000006401 -0.000013747 8 1 0.000007273 -0.000003409 0.000005094 9 6 -0.000004363 -0.000006127 -0.000033336 10 1 -0.000001977 0.000003626 0.000003394 11 1 -0.000008054 -0.000014647 -0.000002656 12 1 -0.000007012 -0.000003186 -0.000005516 13 6 0.000002472 0.000011477 0.000021167 14 6 0.000048224 -0.000002235 0.000000943 15 1 -0.000000498 -0.000001757 0.000001533 16 1 -0.000004389 0.000006184 0.000007095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048224 RMS 0.000014791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025320 RMS 0.000009314 Search for a saddle point. Step number 21 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 12 13 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11717 0.00749 0.01636 0.01740 0.01985 Eigenvalues --- 0.02608 0.02738 0.03097 0.03292 0.03767 Eigenvalues --- 0.04777 0.05253 0.06442 0.07101 0.08699 Eigenvalues --- 0.08905 0.09184 0.09788 0.10960 0.11160 Eigenvalues --- 0.12164 0.12990 0.13891 0.15454 0.16009 Eigenvalues --- 0.18127 0.18879 0.34888 0.36236 0.38976 Eigenvalues --- 0.39126 0.39462 0.39856 0.40107 0.40292 Eigenvalues --- 0.40326 0.40379 0.40412 0.46986 0.48353 Eigenvalues --- 0.55188 0.72679 Eigenvectors required to have negative eigenvalues: R5 R9 D9 D14 A11 1 -0.31736 0.30600 -0.24650 -0.24346 0.23745 A4 D6 R12 D8 R2 1 -0.23647 0.18679 0.18347 0.18192 0.17583 RFO step: Lambda0=1.106419935D-09 Lambda=-9.75421072D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00043425 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62537 -0.00003 0.00000 -0.00004 -0.00004 2.62533 R3 2.62534 0.00002 0.00000 0.00005 0.00005 2.62538 R4 2.02995 0.00002 0.00000 0.00008 0.00008 2.03003 R5 4.52061 0.00001 0.00000 0.00025 0.00025 4.52086 R6 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R7 2.03332 0.00000 0.00000 0.00002 0.00002 2.03334 R8 2.03001 0.00001 0.00000 0.00003 0.00003 2.03004 R9 4.52054 0.00000 0.00000 -0.00022 -0.00022 4.52032 R10 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R11 2.62536 -0.00002 0.00000 -0.00002 -0.00002 2.62534 R12 2.62536 -0.00002 0.00000 -0.00005 -0.00005 2.62531 R13 2.03004 -0.00001 0.00000 -0.00003 -0.00003 2.03001 R14 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06285 0.00000 0.00000 0.00000 0.00000 2.06285 A2 2.06283 0.00001 0.00000 -0.00002 -0.00002 2.06281 A3 2.10316 0.00000 0.00000 -0.00005 -0.00005 2.10311 A4 0.99594 0.00000 0.00000 -0.00018 -0.00018 0.99577 A5 2.07478 0.00001 0.00000 -0.00010 -0.00010 2.07468 A6 2.07705 0.00000 0.00000 -0.00002 -0.00002 2.07703 A7 1.98659 -0.00001 0.00000 -0.00015 -0.00015 1.98644 A8 2.07702 0.00000 0.00000 0.00008 0.00008 2.07710 A9 2.07468 0.00001 0.00000 0.00016 0.00016 2.07485 A10 1.98651 0.00000 0.00000 -0.00002 -0.00002 1.98649 A11 0.99592 0.00000 0.00000 0.00002 0.00002 0.99594 A12 2.06280 0.00001 0.00000 0.00004 0.00004 2.06284 A13 2.06286 0.00000 0.00000 0.00000 0.00000 2.06286 A14 2.10320 -0.00001 0.00000 -0.00013 -0.00013 2.10307 A15 1.57928 0.00001 0.00000 0.00043 0.00043 1.57971 A16 2.14096 0.00000 0.00000 0.00004 0.00004 2.14100 A17 1.49298 0.00001 0.00000 -0.00011 -0.00011 1.49288 A18 2.07485 -0.00001 0.00000 -0.00015 -0.00015 2.07470 A19 2.07710 0.00000 0.00000 -0.00007 -0.00007 2.07702 A20 1.98650 0.00001 0.00000 0.00000 0.00000 1.98650 A21 1.57964 0.00001 0.00000 -0.00021 -0.00021 1.57943 A22 1.49286 -0.00001 0.00000 0.00022 0.00022 1.49308 A23 2.14095 -0.00001 0.00000 -0.00010 -0.00010 2.14085 A24 2.07710 -0.00001 0.00000 0.00003 0.00003 2.07713 A25 2.07468 0.00001 0.00000 0.00004 0.00004 2.07472 A26 1.98654 0.00000 0.00000 0.00000 0.00000 1.98654 D1 -2.87060 -0.00001 0.00000 -0.00039 -0.00039 -2.87099 D2 -0.31496 -0.00001 0.00000 -0.00092 -0.00092 -0.31587 D3 0.62535 -0.00001 0.00000 -0.00016 -0.00016 0.62519 D4 -3.10219 -0.00001 0.00000 -0.00069 -0.00069 -3.10288 D5 0.31572 -0.00001 0.00000 -0.00040 -0.00040 0.31532 D6 2.87098 0.00000 0.00000 0.00000 0.00000 2.87098 D7 3.10295 -0.00001 0.00000 -0.00062 -0.00062 3.10233 D8 -0.62497 0.00000 0.00000 -0.00022 -0.00022 -0.62519 D9 -1.87379 0.00002 0.00000 0.00012 0.00012 -1.87367 D10 1.82483 0.00002 0.00000 0.00058 0.00058 1.82541 D11 2.02902 0.00001 0.00000 0.00061 0.00061 2.02963 D12 -2.17615 0.00000 0.00000 0.00065 0.00065 -2.17550 D13 -0.15959 0.00000 0.00000 0.00078 0.00078 -0.15881 D14 1.87358 0.00001 0.00000 0.00014 0.00014 1.87371 D15 -1.82540 0.00002 0.00000 0.00055 0.00055 -1.82485 D16 -2.02967 0.00000 0.00000 0.00048 0.00048 -2.02919 D17 0.15887 0.00000 0.00000 0.00065 0.00065 0.15952 D18 2.17547 0.00001 0.00000 0.00059 0.00059 2.17606 D19 -1.17102 0.00000 0.00000 0.00003 0.00003 -1.17099 D20 2.87117 -0.00001 0.00000 -0.00026 -0.00026 2.87091 D21 0.31549 0.00001 0.00000 0.00015 0.00015 0.31564 D22 1.61627 -0.00001 0.00000 -0.00023 -0.00023 1.61604 D23 -0.62472 -0.00001 0.00000 -0.00052 -0.00052 -0.62524 D24 3.10278 0.00000 0.00000 -0.00010 -0.00010 3.10268 D25 1.17119 0.00000 0.00000 -0.00019 -0.00019 1.17100 D26 -0.31538 0.00000 0.00000 -0.00032 -0.00032 -0.31570 D27 -2.87084 0.00000 0.00000 -0.00045 -0.00045 -2.87129 D28 -1.61609 0.00000 0.00000 0.00006 0.00006 -1.61603 D29 -3.10266 0.00000 0.00000 -0.00007 -0.00007 -3.10273 D30 0.62507 0.00000 0.00000 -0.00020 -0.00020 0.62486 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-4.821661D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,14) 2.3922 -DE/DX = 0.0 ! ! R6 R(4,5) 1.076 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(8,13) 2.3922 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,13) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R14 R(12,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,5) 118.1927 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1912 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.5021 -DE/DX = 0.0 ! ! A4 A(5,3,14) 57.0634 -DE/DX = 0.0 ! ! A5 A(1,5,3) 118.8761 -DE/DX = 0.0 ! ! A6 A(1,5,4) 119.006 -DE/DX = 0.0 ! ! A7 A(3,5,4) 113.8231 -DE/DX = 0.0 ! ! A8 A(1,6,7) 119.0046 -DE/DX = 0.0 ! ! A9 A(1,6,8) 118.8706 -DE/DX = 0.0 ! ! A10 A(7,6,8) 113.8188 -DE/DX = 0.0 ! ! A11 A(6,8,13) 57.062 -DE/DX = 0.0 ! ! A12 A(10,9,13) 118.1895 -DE/DX = 0.0 ! ! A13 A(10,9,14) 118.193 -DE/DX = 0.0 ! ! A14 A(13,9,14) 120.5044 -DE/DX = 0.0 ! ! A15 A(8,13,9) 90.486 -DE/DX = 0.0 ! ! A16 A(8,13,11) 122.6682 -DE/DX = 0.0 ! ! A17 A(8,13,12) 85.5417 -DE/DX = 0.0 ! ! A18 A(9,13,11) 118.8803 -DE/DX = 0.0 ! ! A19 A(9,13,12) 119.0089 -DE/DX = 0.0 ! ! A20 A(11,13,12) 113.818 -DE/DX = 0.0 ! ! A21 A(3,14,9) 90.5069 -DE/DX = 0.0 ! ! A22 A(3,14,15) 85.5344 -DE/DX = 0.0 ! ! A23 A(3,14,16) 122.6675 -DE/DX = 0.0 ! ! A24 A(9,14,15) 119.0089 -DE/DX = 0.0 ! ! A25 A(9,14,16) 118.8704 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.8204 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) -164.4734 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -18.0457 -DE/DX = 0.0 ! ! D3 D(6,1,5,3) 35.83 -DE/DX = 0.0 ! ! D4 D(6,1,5,4) -177.7423 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 18.0891 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 164.495 -DE/DX = 0.0 ! ! D7 D(5,1,6,7) 177.7861 -DE/DX = 0.0 ! ! D8 D(5,1,6,8) -35.808 -DE/DX = 0.0 ! ! D9 D(14,3,5,1) -107.3604 -DE/DX = 0.0 ! ! D10 D(14,3,5,4) 104.5553 -DE/DX = 0.0 ! ! D11 D(5,3,14,9) 116.2543 -DE/DX = 0.0 ! ! D12 D(5,3,14,15) -124.6841 -DE/DX = 0.0 ! ! D13 D(5,3,14,16) -9.1437 -DE/DX = 0.0 ! ! D14 D(1,6,8,13) 107.3479 -DE/DX = 0.0 ! ! D15 D(7,6,8,13) -104.5875 -DE/DX = 0.0 ! ! D16 D(6,8,13,9) -116.2916 -DE/DX = 0.0 ! ! D17 D(6,8,13,11) 9.1027 -DE/DX = 0.0 ! ! D18 D(6,8,13,12) 124.6452 -DE/DX = 0.0 ! ! D19 D(10,9,13,8) -67.0946 -DE/DX = 0.0 ! ! D20 D(10,9,13,11) 164.5059 -DE/DX = 0.0 ! ! D21 D(10,9,13,12) 18.0763 -DE/DX = 0.0 ! ! D22 D(14,9,13,8) 92.6054 -DE/DX = 0.0 ! ! D23 D(14,9,13,11) -35.794 -DE/DX = 0.0 ! ! D24 D(14,9,13,12) 177.7763 -DE/DX = 0.0 ! ! D25 D(10,9,14,3) 67.104 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -18.0702 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) -164.4869 -DE/DX = 0.0 ! ! D28 D(13,9,14,3) -92.5954 -DE/DX = 0.0 ! ! D29 D(13,9,14,15) -177.7696 -DE/DX = 0.0 ! ! D30 D(13,9,14,16) 35.8137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247114 -0.595451 1.816002 2 1 0 2.212903 0.384615 1.373559 3 1 0 1.023295 -2.179614 2.535807 4 1 0 0.128227 -0.811330 1.779461 5 6 0 1.067314 -1.325769 1.885480 6 6 0 3.477878 -1.234108 1.902027 7 1 0 4.376541 -0.649675 1.809333 8 1 0 3.577489 -2.082717 2.553116 9 6 0 2.349556 -3.001699 0.238686 10 1 0 2.384078 -3.981635 0.681393 11 1 0 3.572864 -1.417117 -0.481293 12 1 0 4.468439 -2.785409 0.274410 13 6 0 3.529192 -2.271163 0.168873 14 6 0 1.118612 -2.363364 0.152576 15 1 0 0.220060 -2.947883 0.245797 16 1 0 1.018708 -1.515036 -0.498845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 H 2.127305 3.056348 0.000000 4 H 2.130169 2.437400 1.801502 0.000000 5 C 1.389288 2.121285 1.074204 1.075998 0.000000 6 C 1.389268 2.121251 2.705667 3.378450 2.412363 7 H 2.130128 2.437414 3.756692 4.251494 3.378445 8 H 2.127251 3.056335 2.556090 3.756645 2.705493 9 C 2.878967 3.574036 2.776968 3.479368 2.676717 10 H 3.573842 4.424086 2.921961 4.042951 3.199581 11 H 2.776745 2.921679 4.023008 4.164554 3.447860 12 H 3.479470 4.042848 4.165323 4.999961 4.036551 13 C 2.676709 3.199538 3.448227 4.036294 3.146641 14 C 2.676943 3.199947 2.392204 2.456914 2.020443 15 H 3.479717 4.043367 2.545499 2.631618 2.457163 16 H 2.777253 2.922443 3.106573 2.545356 2.392319 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074233 1.801474 0.000000 9 C 2.676600 3.479600 2.776497 0.000000 10 H 3.199258 4.042786 2.921210 1.075852 0.000000 11 H 2.392222 2.545944 3.106554 2.127381 3.056437 12 H 2.457007 2.631690 2.545597 2.130194 2.437449 13 C 2.020381 2.457302 2.392166 1.389280 2.121245 14 C 3.146734 4.036790 3.447816 1.389283 2.121285 15 H 4.036521 5.000274 4.164680 2.130187 2.437490 16 H 3.448279 4.165523 4.022946 2.127269 3.056356 11 12 13 14 15 11 H 0.000000 12 H 1.801489 0.000000 13 C 1.074252 1.075998 0.000000 14 C 2.705647 3.378506 2.412397 0.000000 15 H 3.756754 4.251581 3.378494 1.075987 0.000000 16 H 2.556092 3.756650 2.705569 1.074240 1.801495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412509 -0.000966 0.277614 2 1 0 1.804582 -0.001122 1.279480 3 1 0 0.822000 -1.278874 -1.317276 4 1 0 1.298959 -2.126655 0.199030 5 6 0 0.976145 -1.206906 -0.256628 6 6 0 0.977849 1.205456 -0.256876 7 1 0 1.302541 2.124837 0.198166 8 1 0 0.823489 1.277215 -1.317536 9 6 0 -1.412394 0.001090 -0.277696 10 1 0 -1.804199 0.001563 -1.279667 11 1 0 -0.821692 1.278503 1.317622 12 1 0 -1.299122 2.126786 -0.198241 13 6 0 -0.976103 1.206872 0.256941 14 6 0 -0.978018 -1.205524 0.256633 15 1 0 -1.302406 -2.124794 -0.198849 16 1 0 -0.824082 -1.277589 1.317341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906119 4.0338551 2.4716773 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28104 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88842 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12134 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48854 1.61267 1.62741 1.67685 Alpha virt. eigenvalues -- 1.77724 1.95843 2.00060 2.28242 2.30813 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303766 0.407694 -0.049726 -0.044484 0.438481 0.438419 2 H 0.407694 0.468726 0.002274 -0.002378 -0.042370 -0.042380 3 H -0.049726 0.002274 0.474373 -0.024074 0.397091 0.000555 4 H -0.044484 -0.002378 -0.024074 0.471770 0.387637 0.003386 5 C 0.438481 -0.042370 0.397091 0.387637 5.373124 -0.112850 6 C 0.438419 -0.042380 0.000555 0.003386 -0.112850 5.373183 7 H -0.044482 -0.002378 -0.000042 -0.000062 0.003386 0.387646 8 H -0.049737 0.002275 0.001855 -0.000042 0.000557 0.397086 9 C -0.052670 0.000010 -0.006391 0.001085 -0.055816 -0.055833 10 H 0.000010 0.000004 0.000397 -0.000016 0.000218 0.000216 11 H -0.006389 0.000398 -0.000005 -0.000011 0.000461 -0.021004 12 H 0.001084 -0.000016 -0.000011 0.000000 0.000187 -0.010554 13 C -0.055824 0.000215 0.000460 0.000187 -0.018452 0.093332 14 C -0.055784 0.000218 -0.021005 -0.010554 0.093293 -0.018444 15 H 0.001083 -0.000016 -0.000563 -0.000292 -0.010548 0.000187 16 H -0.006381 0.000397 0.000958 -0.000564 -0.020996 0.000460 7 8 9 10 11 12 1 C -0.044482 -0.049737 -0.052670 0.000010 -0.006389 0.001084 2 H -0.002378 0.002275 0.000010 0.000004 0.000398 -0.000016 3 H -0.000042 0.001855 -0.006391 0.000397 -0.000005 -0.000011 4 H -0.000062 -0.000042 0.001085 -0.000016 -0.000011 0.000000 5 C 0.003386 0.000557 -0.055816 0.000218 0.000461 0.000187 6 C 0.387646 0.397086 -0.055833 0.000216 -0.021004 -0.010554 7 H 0.471754 -0.024075 0.001083 -0.000016 -0.000562 -0.000292 8 H -0.024075 0.474411 -0.006395 0.000398 0.000959 -0.000563 9 C 0.001083 -0.006395 5.303783 0.407688 -0.049716 -0.044480 10 H -0.000016 0.000398 0.407688 0.468719 0.002274 -0.002377 11 H -0.000562 0.000959 -0.049716 0.002274 0.474375 -0.024075 12 H -0.000292 -0.000563 -0.044480 -0.002377 -0.024075 0.471750 13 C -0.010545 -0.021017 0.438453 -0.042378 0.397081 0.387640 14 C 0.000187 0.000461 0.438449 -0.042370 0.000556 0.003385 15 H 0.000000 -0.000011 -0.044480 -0.002378 -0.000042 -0.000062 16 H -0.000011 -0.000005 -0.049735 0.002274 0.001854 -0.000042 13 14 15 16 1 C -0.055824 -0.055784 0.001083 -0.006381 2 H 0.000215 0.000218 -0.000016 0.000397 3 H 0.000460 -0.021005 -0.000563 0.000958 4 H 0.000187 -0.010554 -0.000292 -0.000564 5 C -0.018452 0.093293 -0.010548 -0.020996 6 C 0.093332 -0.018444 0.000187 0.000460 7 H -0.010545 0.000187 0.000000 -0.000011 8 H -0.021017 0.000461 -0.000011 -0.000005 9 C 0.438453 0.438449 -0.044480 -0.049735 10 H -0.042378 -0.042370 -0.002378 0.002274 11 H 0.397081 0.000556 -0.000042 0.001854 12 H 0.387640 0.003385 -0.000062 -0.000042 13 C 5.373158 -0.112837 0.003385 0.000554 14 C -0.112837 5.373124 0.387642 0.397085 15 H 0.003385 0.387642 0.471755 -0.024076 16 H 0.000554 0.397085 -0.024076 0.474381 Mulliken charges: 1 1 C -0.225062 2 H 0.207329 3 H 0.223853 4 H 0.218414 5 C -0.433402 6 C -0.433404 7 H 0.218411 8 H 0.223842 9 C -0.225034 10 H 0.207338 11 H 0.223844 12 H 0.218427 13 C -0.433412 14 C -0.433405 15 H 0.218416 16 H 0.223846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017732 5 C 0.008865 6 C 0.008848 9 C -0.017696 13 C 0.008859 14 C 0.008856 Electronic spatial extent (au): = 569.8829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6418 ZZ= -36.8766 XY= 0.0076 XZ= 2.0257 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3226 ZZ= 2.0878 XY= 0.0076 XZ= 2.0257 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 0.0005 ZZZ= -0.0003 XYY= -0.0010 XXY= 0.0026 XXZ= 0.0016 XZZ= -0.0008 YZZ= -0.0015 YYZ= 0.0005 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6292 YYYY= -308.2251 ZZZZ= -86.4961 XXXY= 0.0530 XXXZ= 13.2396 YYYX= 0.0197 YYYZ= -0.0105 ZZZX= 2.6542 ZZZY= -0.0014 XXYY= -111.4818 XXZZ= -73.4604 YYZZ= -68.8255 XXYZ= -0.0041 YYXZ= 4.0260 ZZXY= 0.0011 N-N= 2.317600742705D+02 E-N=-1.001860973206D+03 KE= 2.312266961468D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP60|FTS|RHF|3-21G|C6H10|KR411|22-Oct-2013 |0||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity||Title C ard Required||0,1|C,2.2471136819,-0.5954506703,1.8160022528|H,2.212903 1051,0.3846151032,1.3735587574|H,1.0232950985,-2.1796144616,2.53580651 52|H,0.1282265805,-0.8113304324,1.7794607724|C,1.0673136331,-1.3257689 056,1.8854795047|C,3.4778778914,-1.2341082582,1.9020270946|H,4.3765412 541,-0.6496749406,1.8093331896|H,3.5774893639,-2.0827174564,2.55311610 18|C,2.3495556522,-3.0016985039,0.2386859183|H,2.3840775707,-3.9816354 908,0.6813932659|H,3.5728639739,-1.4171172768,-0.481292549|H,4.4684393 07,-2.78540879,0.2744104819|C,3.5291918761,-2.2711630003,0.1688732841| C,1.1186123661,-2.3633642935,0.1525758563|H,0.220060035,-2.9478832764, 0.2457974467|H,1.0187081508,-1.5150358666,-0.4988454126||Version=EM64W -G09RevD.01|State=1-A|HF=-231.6193224|RMSD=8.130e-009|RMSF=1.479e-005| Dipole=0.0000321,-0.0000828,-0.000076|Quadrupole=2.4652439,0.2114308,- 2.6766747,0.1058307,0.1431905,-2.817646|PG=C01 [X(C6H10)]||@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 5 minutes 5.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 12:55:00 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.2471136819,-0.5954506703,1.8160022528 H,0,2.2129031051,0.3846151032,1.3735587574 H,0,1.0232950985,-2.1796144616,2.5358065152 H,0,0.1282265805,-0.8113304324,1.7794607724 C,0,1.0673136331,-1.3257689056,1.8854795047 C,0,3.4778778914,-1.2341082582,1.9020270946 H,0,4.3765412541,-0.6496749406,1.8093331896 H,0,3.5774893639,-2.0827174564,2.5531161018 C,0,2.3495556522,-3.0016985039,0.2386859183 H,0,2.3840775707,-3.9816354908,0.6813932659 H,0,3.5728639739,-1.4171172768,-0.481292549 H,0,4.468439307,-2.78540879,0.2744104819 C,0,3.5291918761,-2.2711630003,0.1688732841 C,0,1.1186123661,-2.3633642935,0.1525758563 H,0,0.220060035,-2.9478832764,0.2457974467 H,0,1.0187081508,-1.5150358666,-0.4988454126 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.3922 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.076 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(8,13) 2.3922 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R11 R(9,13) 1.3893 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(12,13) 1.076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 118.1927 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1912 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 120.5021 calculate D2E/DX2 analytically ! ! A4 A(5,3,14) 57.0634 calculate D2E/DX2 analytically ! ! A5 A(1,5,3) 118.8761 calculate D2E/DX2 analytically ! ! A6 A(1,5,4) 119.006 calculate D2E/DX2 analytically ! ! A7 A(3,5,4) 113.8231 calculate D2E/DX2 analytically ! ! A8 A(1,6,7) 119.0046 calculate D2E/DX2 analytically ! ! A9 A(1,6,8) 118.8706 calculate D2E/DX2 analytically ! ! A10 A(7,6,8) 113.8188 calculate D2E/DX2 analytically ! ! A11 A(6,8,13) 57.062 calculate D2E/DX2 analytically ! ! A12 A(10,9,13) 118.1895 calculate D2E/DX2 analytically ! ! A13 A(10,9,14) 118.193 calculate D2E/DX2 analytically ! ! A14 A(13,9,14) 120.5044 calculate D2E/DX2 analytically ! ! A15 A(8,13,9) 90.486 calculate D2E/DX2 analytically ! ! A16 A(8,13,11) 122.6682 calculate D2E/DX2 analytically ! ! A17 A(8,13,12) 85.5417 calculate D2E/DX2 analytically ! ! A18 A(9,13,11) 118.8803 calculate D2E/DX2 analytically ! ! A19 A(9,13,12) 119.0089 calculate D2E/DX2 analytically ! ! A20 A(11,13,12) 113.818 calculate D2E/DX2 analytically ! ! A21 A(3,14,9) 90.5069 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 85.5344 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 122.6675 calculate D2E/DX2 analytically ! ! A24 A(9,14,15) 119.0089 calculate D2E/DX2 analytically ! ! A25 A(9,14,16) 118.8704 calculate D2E/DX2 analytically ! ! A26 A(15,14,16) 113.8204 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,3) -164.4734 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,4) -18.0457 calculate D2E/DX2 analytically ! ! D3 D(6,1,5,3) 35.83 calculate D2E/DX2 analytically ! ! D4 D(6,1,5,4) -177.7423 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 18.0891 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 164.495 calculate D2E/DX2 analytically ! ! D7 D(5,1,6,7) 177.7861 calculate D2E/DX2 analytically ! ! D8 D(5,1,6,8) -35.808 calculate D2E/DX2 analytically ! ! D9 D(14,3,5,1) -107.3604 calculate D2E/DX2 analytically ! ! D10 D(14,3,5,4) 104.5553 calculate D2E/DX2 analytically ! ! D11 D(5,3,14,9) 116.2543 calculate D2E/DX2 analytically ! ! D12 D(5,3,14,15) -124.6841 calculate D2E/DX2 analytically ! ! D13 D(5,3,14,16) -9.1437 calculate D2E/DX2 analytically ! ! D14 D(1,6,8,13) 107.3479 calculate D2E/DX2 analytically ! ! D15 D(7,6,8,13) -104.5875 calculate D2E/DX2 analytically ! ! D16 D(6,8,13,9) -116.2916 calculate D2E/DX2 analytically ! ! D17 D(6,8,13,11) 9.1027 calculate D2E/DX2 analytically ! ! D18 D(6,8,13,12) 124.6452 calculate D2E/DX2 analytically ! ! D19 D(10,9,13,8) -67.0946 calculate D2E/DX2 analytically ! ! D20 D(10,9,13,11) 164.5059 calculate D2E/DX2 analytically ! ! D21 D(10,9,13,12) 18.0763 calculate D2E/DX2 analytically ! ! D22 D(14,9,13,8) 92.6054 calculate D2E/DX2 analytically ! ! D23 D(14,9,13,11) -35.794 calculate D2E/DX2 analytically ! ! D24 D(14,9,13,12) 177.7763 calculate D2E/DX2 analytically ! ! D25 D(10,9,14,3) 67.104 calculate D2E/DX2 analytically ! ! D26 D(10,9,14,15) -18.0702 calculate D2E/DX2 analytically ! ! D27 D(10,9,14,16) -164.4869 calculate D2E/DX2 analytically ! ! D28 D(13,9,14,3) -92.5954 calculate D2E/DX2 analytically ! ! D29 D(13,9,14,15) -177.7696 calculate D2E/DX2 analytically ! ! D30 D(13,9,14,16) 35.8137 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.247114 -0.595451 1.816002 2 1 0 2.212903 0.384615 1.373559 3 1 0 1.023295 -2.179614 2.535807 4 1 0 0.128227 -0.811330 1.779461 5 6 0 1.067314 -1.325769 1.885480 6 6 0 3.477878 -1.234108 1.902027 7 1 0 4.376541 -0.649675 1.809333 8 1 0 3.577489 -2.082717 2.553116 9 6 0 2.349556 -3.001699 0.238686 10 1 0 2.384078 -3.981635 0.681393 11 1 0 3.572864 -1.417117 -0.481293 12 1 0 4.468439 -2.785409 0.274410 13 6 0 3.529192 -2.271163 0.168873 14 6 0 1.118612 -2.363364 0.152576 15 1 0 0.220060 -2.947883 0.245797 16 1 0 1.018708 -1.515036 -0.498845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075851 0.000000 3 H 2.127305 3.056348 0.000000 4 H 2.130169 2.437400 1.801502 0.000000 5 C 1.389288 2.121285 1.074204 1.075998 0.000000 6 C 1.389268 2.121251 2.705667 3.378450 2.412363 7 H 2.130128 2.437414 3.756692 4.251494 3.378445 8 H 2.127251 3.056335 2.556090 3.756645 2.705493 9 C 2.878967 3.574036 2.776968 3.479368 2.676717 10 H 3.573842 4.424086 2.921961 4.042951 3.199581 11 H 2.776745 2.921679 4.023008 4.164554 3.447860 12 H 3.479470 4.042848 4.165323 4.999961 4.036551 13 C 2.676709 3.199538 3.448227 4.036294 3.146641 14 C 2.676943 3.199947 2.392204 2.456914 2.020443 15 H 3.479717 4.043367 2.545499 2.631618 2.457163 16 H 2.777253 2.922443 3.106573 2.545356 2.392319 6 7 8 9 10 6 C 0.000000 7 H 1.075988 0.000000 8 H 1.074233 1.801474 0.000000 9 C 2.676600 3.479600 2.776497 0.000000 10 H 3.199258 4.042786 2.921210 1.075852 0.000000 11 H 2.392222 2.545944 3.106554 2.127381 3.056437 12 H 2.457007 2.631690 2.545597 2.130194 2.437449 13 C 2.020381 2.457302 2.392166 1.389280 2.121245 14 C 3.146734 4.036790 3.447816 1.389283 2.121285 15 H 4.036521 5.000274 4.164680 2.130187 2.437490 16 H 3.448279 4.165523 4.022946 2.127269 3.056356 11 12 13 14 15 11 H 0.000000 12 H 1.801489 0.000000 13 C 1.074252 1.075998 0.000000 14 C 2.705647 3.378506 2.412397 0.000000 15 H 3.756754 4.251581 3.378494 1.075987 0.000000 16 H 2.556092 3.756650 2.705569 1.074240 1.801495 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412509 -0.000966 0.277614 2 1 0 1.804582 -0.001122 1.279480 3 1 0 0.822000 -1.278874 -1.317276 4 1 0 1.298959 -2.126655 0.199030 5 6 0 0.976145 -1.206906 -0.256628 6 6 0 0.977849 1.205456 -0.256876 7 1 0 1.302541 2.124837 0.198166 8 1 0 0.823489 1.277215 -1.317536 9 6 0 -1.412394 0.001090 -0.277696 10 1 0 -1.804199 0.001563 -1.279667 11 1 0 -0.821692 1.278503 1.317622 12 1 0 -1.299122 2.126786 -0.198241 13 6 0 -0.976103 1.206872 0.256941 14 6 0 -0.978018 -1.205524 0.256633 15 1 0 -1.302406 -2.124794 -0.198849 16 1 0 -0.824082 -1.277589 1.317341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906119 4.0338551 2.4716773 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7600742705 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\kr411\Desktop\3rdyearlab\Physical\chair_ts_guess_OPT&FREQ.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322446 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4700597. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 5.13D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 6.73D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.59D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.10D-10 5.48D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 8.04D-12 7.33D-07. 3 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.30D-13 2.29D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 2.50D-14 5.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 31 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.45D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4700965. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.20D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 7.77D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.87D-07. 29 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. InvSVY: IOpt=1 It= 1 EMax= 7.22D-16 Solved reduced A of dimension 299 with 51 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15033 -1.10054 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47900 -0.33712 -0.28104 Alpha virt. eigenvalues -- 0.14414 0.20678 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34111 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41867 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88002 0.88842 0.89370 Alpha virt. eigenvalues -- 0.93602 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07490 1.09163 1.12134 1.14694 1.20026 Alpha virt. eigenvalues -- 1.26120 1.28950 1.29577 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40629 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45974 1.48854 1.61267 1.62741 1.67685 Alpha virt. eigenvalues -- 1.77724 1.95843 2.00060 2.28242 2.30813 Alpha virt. eigenvalues -- 2.75413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303766 0.407694 -0.049726 -0.044484 0.438481 0.438419 2 H 0.407694 0.468726 0.002274 -0.002378 -0.042370 -0.042380 3 H -0.049726 0.002274 0.474373 -0.024074 0.397091 0.000555 4 H -0.044484 -0.002378 -0.024074 0.471770 0.387637 0.003386 5 C 0.438481 -0.042370 0.397091 0.387637 5.373124 -0.112850 6 C 0.438419 -0.042380 0.000555 0.003386 -0.112850 5.373183 7 H -0.044482 -0.002378 -0.000042 -0.000062 0.003386 0.387646 8 H -0.049737 0.002275 0.001855 -0.000042 0.000557 0.397086 9 C -0.052670 0.000010 -0.006391 0.001085 -0.055816 -0.055833 10 H 0.000010 0.000004 0.000397 -0.000016 0.000218 0.000216 11 H -0.006389 0.000398 -0.000005 -0.000011 0.000461 -0.021004 12 H 0.001084 -0.000016 -0.000011 0.000000 0.000187 -0.010554 13 C -0.055824 0.000215 0.000460 0.000187 -0.018452 0.093332 14 C -0.055784 0.000218 -0.021005 -0.010554 0.093294 -0.018444 15 H 0.001083 -0.000016 -0.000563 -0.000292 -0.010548 0.000187 16 H -0.006381 0.000397 0.000958 -0.000564 -0.020996 0.000460 7 8 9 10 11 12 1 C -0.044482 -0.049737 -0.052670 0.000010 -0.006389 0.001084 2 H -0.002378 0.002275 0.000010 0.000004 0.000398 -0.000016 3 H -0.000042 0.001855 -0.006391 0.000397 -0.000005 -0.000011 4 H -0.000062 -0.000042 0.001085 -0.000016 -0.000011 0.000000 5 C 0.003386 0.000557 -0.055816 0.000218 0.000461 0.000187 6 C 0.387646 0.397086 -0.055833 0.000216 -0.021004 -0.010554 7 H 0.471754 -0.024075 0.001083 -0.000016 -0.000562 -0.000292 8 H -0.024075 0.474411 -0.006395 0.000398 0.000959 -0.000563 9 C 0.001083 -0.006395 5.303783 0.407688 -0.049716 -0.044480 10 H -0.000016 0.000398 0.407688 0.468718 0.002274 -0.002377 11 H -0.000562 0.000959 -0.049716 0.002274 0.474375 -0.024075 12 H -0.000292 -0.000563 -0.044480 -0.002377 -0.024075 0.471750 13 C -0.010545 -0.021017 0.438453 -0.042378 0.397081 0.387640 14 C 0.000187 0.000461 0.438449 -0.042370 0.000556 0.003385 15 H 0.000000 -0.000011 -0.044480 -0.002378 -0.000042 -0.000062 16 H -0.000011 -0.000005 -0.049735 0.002274 0.001854 -0.000042 13 14 15 16 1 C -0.055824 -0.055784 0.001083 -0.006381 2 H 0.000215 0.000218 -0.000016 0.000397 3 H 0.000460 -0.021005 -0.000563 0.000958 4 H 0.000187 -0.010554 -0.000292 -0.000564 5 C -0.018452 0.093294 -0.010548 -0.020996 6 C 0.093332 -0.018444 0.000187 0.000460 7 H -0.010545 0.000187 0.000000 -0.000011 8 H -0.021017 0.000461 -0.000011 -0.000005 9 C 0.438453 0.438449 -0.044480 -0.049735 10 H -0.042378 -0.042370 -0.002378 0.002274 11 H 0.397081 0.000556 -0.000042 0.001854 12 H 0.387640 0.003385 -0.000062 -0.000042 13 C 5.373158 -0.112837 0.003385 0.000554 14 C -0.112837 5.373124 0.387642 0.397085 15 H 0.003385 0.387642 0.471755 -0.024076 16 H 0.000554 0.397085 -0.024076 0.474381 Mulliken charges: 1 1 C -0.225062 2 H 0.207329 3 H 0.223853 4 H 0.218414 5 C -0.433402 6 C -0.433404 7 H 0.218411 8 H 0.223842 9 C -0.225034 10 H 0.207338 11 H 0.223844 12 H 0.218427 13 C -0.433412 14 C -0.433405 15 H 0.218416 16 H 0.223846 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017732 5 C 0.008865 6 C 0.008848 9 C -0.017696 13 C 0.008859 14 C 0.008856 APT charges: 1 1 C -0.212500 2 H 0.027443 3 H -0.009711 4 H 0.018026 5 C 0.084184 6 C 0.084313 7 H 0.018011 8 H -0.009746 9 C -0.212442 10 H 0.027448 11 H -0.009707 12 H 0.018044 13 C 0.084106 14 C 0.084222 15 H 0.018027 16 H -0.009716 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.185057 5 C 0.092499 6 C 0.092578 9 C -0.184995 13 C 0.092442 14 C 0.092533 Electronic spatial extent (au): = 569.8829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0001 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3747 YY= -35.6418 ZZ= -36.8766 XY= 0.0076 XZ= 2.0257 YZ= -0.0017 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4104 YY= 3.3226 ZZ= 2.0878 XY= 0.0076 XZ= 2.0257 YZ= -0.0017 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0011 YYY= 0.0005 ZZZ= -0.0003 XYY= -0.0010 XXY= 0.0026 XXZ= 0.0016 XZZ= -0.0008 YZZ= -0.0015 YYZ= 0.0005 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6292 YYYY= -308.2251 ZZZZ= -86.4961 XXXY= 0.0530 XXXZ= 13.2396 YYYX= 0.0197 YYYZ= -0.0105 ZZZX= 2.6542 ZZZY= -0.0014 XXYY= -111.4818 XXZZ= -73.4604 YYZZ= -68.8255 XXYZ= -0.0041 YYXZ= 4.0260 ZZXY= 0.0011 N-N= 2.317600742705D+02 E-N=-1.001860973604D+03 KE= 2.312266962741D+02 Exact polarizability: 64.160 0.007 70.940 5.803 -0.005 49.763 Approx polarizability: 63.867 0.006 69.191 7.399 -0.005 45.876 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9612 -2.6698 -0.0006 -0.0005 0.0006 1.8162 Low frequencies --- 3.2251 209.5516 396.0252 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0459536 2.5570140 0.4527192 Diagonal vibrational hyperpolarizability: -0.0089575 -0.0125496 -0.0006251 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9612 209.5516 396.0252 Red. masses -- 9.8846 2.2190 6.7665 Frc consts -- 3.8965 0.0574 0.6253 IR Inten -- 5.8579 1.5757 0.0000 Raman Activ -- 0.0000 0.0000 16.9136 Depolar (P) -- 0.6597 0.4684 0.3840 Depolar (U) -- 0.7950 0.6380 0.5549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 2 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 3 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.24 -0.01 -0.02 5 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 0.25 0.01 -0.02 8 1 0.20 0.04 -0.05 -0.16 -0.20 -0.15 0.16 -0.02 -0.01 9 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 10 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 11 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 12 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.24 0.01 0.02 13 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.2158 422.0215 497.0612 Red. masses -- 4.3762 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0003 6.3561 0.0000 Raman Activ -- 17.2182 0.0007 3.8813 Depolar (P) -- 0.7500 0.7496 0.5423 Depolar (U) -- 0.8571 0.8569 0.7032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 3 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 5 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 0.14 0.05 -0.02 0.02 -0.16 -0.05 0.04 -0.28 8 1 0.25 0.23 -0.04 0.18 -0.24 -0.09 -0.02 -0.36 -0.08 9 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 11 1 0.25 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 12 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.0861 574.8255 876.2049 Red. masses -- 1.5774 2.6371 1.6021 Frc consts -- 0.2592 0.5134 0.7247 IR Inten -- 1.2927 0.0000 171.0537 Raman Activ -- 0.0000 36.2138 0.0425 Depolar (P) -- 0.7482 0.7495 0.7218 Depolar (U) -- 0.8560 0.8568 0.8384 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 0.05 0.22 0.00 0.02 0.16 0.00 -0.02 2 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.36 0.00 0.19 3 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.15 -0.04 -0.03 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.38 -0.03 0.12 5 6 -0.05 0.07 0.00 -0.06 0.05 0.09 -0.04 0.03 -0.01 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.03 -0.01 7 1 0.00 0.03 -0.24 -0.06 0.01 -0.02 -0.38 0.03 0.12 8 1 -0.19 -0.27 0.01 -0.11 -0.11 0.09 0.15 0.04 -0.03 9 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.14 0.00 -0.01 10 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.30 0.00 0.17 11 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.13 -0.03 -0.03 12 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.34 -0.03 0.10 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 14 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 15 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.34 0.03 0.10 16 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.13 0.03 -0.03 10 11 12 A A A Frequencies -- 876.6521 905.2622 909.6499 Red. masses -- 1.3921 1.1816 1.1447 Frc consts -- 0.6303 0.5705 0.5581 IR Inten -- 0.7475 30.2002 0.0004 Raman Activ -- 9.7089 0.0000 0.7399 Depolar (P) -- 0.7223 0.7376 0.7500 Depolar (U) -- 0.8388 0.8490 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 2 1 0.39 0.00 -0.15 0.00 -0.11 0.00 0.00 0.06 0.00 3 1 -0.13 0.05 0.03 -0.18 -0.03 0.05 -0.29 0.20 0.07 4 1 0.28 -0.02 -0.15 -0.42 -0.02 0.17 0.21 -0.11 -0.26 5 6 0.00 -0.03 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 6 6 0.00 0.03 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 7 1 0.28 0.02 -0.15 0.42 -0.02 -0.17 -0.21 -0.11 0.26 8 1 -0.13 -0.05 0.03 0.18 -0.03 -0.05 0.29 0.20 -0.07 9 6 0.12 0.00 -0.05 0.00 -0.06 0.00 0.00 0.02 0.00 10 1 -0.43 0.00 0.17 0.00 -0.11 0.00 0.00 -0.06 0.00 11 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 12 1 -0.33 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 13 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 14 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 -0.33 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 16 1 0.15 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.19 0.07 13 14 15 A A A Frequencies -- 1019.1560 1087.1449 1097.1144 Red. masses -- 1.2973 1.9470 1.2733 Frc consts -- 0.7939 1.3558 0.9030 IR Inten -- 3.4822 0.0000 38.3819 Raman Activ -- 0.0000 36.4160 0.0000 Depolar (P) -- 0.3535 0.1282 0.7466 Depolar (U) -- 0.5223 0.2272 0.8549 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 0.03 2 1 0.00 0.20 0.00 -0.33 0.00 0.19 0.42 0.00 -0.16 3 1 -0.24 0.29 0.10 0.02 0.09 -0.01 0.25 -0.08 -0.05 4 1 0.01 -0.15 -0.23 0.14 -0.22 -0.28 -0.12 0.14 0.20 5 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 -0.01 0.06 -0.02 6 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 -0.01 -0.06 -0.02 7 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 -0.12 -0.14 0.20 8 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 0.25 0.08 -0.05 9 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 0.03 10 1 0.00 0.20 0.00 0.33 0.00 -0.19 0.42 0.00 -0.16 11 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 0.24 -0.08 -0.05 12 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 -0.12 0.14 0.20 13 6 0.00 -0.01 0.08 0.03 0.12 -0.02 -0.01 0.06 -0.02 14 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 -0.01 -0.06 -0.02 15 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 -0.12 -0.14 0.20 16 1 0.24 0.29 -0.10 -0.02 0.09 0.01 0.25 0.08 -0.05 16 17 18 A A A Frequencies -- 1107.4227 1135.3199 1137.3051 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2931 0.7820 IR Inten -- 0.0000 4.2989 2.7781 Raman Activ -- 3.5590 0.0000 0.0000 Depolar (P) -- 0.7500 0.7390 0.4160 Depolar (U) -- 0.8571 0.8499 0.5876 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 3 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 4 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 5 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 6 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 7 1 0.26 -0.16 0.10 0.31 -0.27 0.10 0.24 -0.12 0.06 8 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 9 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 11 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 12 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 13 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 14 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 -0.26 0.16 -0.10 0.31 -0.27 0.10 0.24 -0.12 0.06 16 1 0.23 -0.25 -0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1164.9206 1221.9538 1247.3579 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0052 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9842 12.6119 7.7113 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 2 1 0.20 0.00 -0.04 -0.28 0.00 0.07 0.00 0.01 0.00 3 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 0.33 0.05 -0.05 4 1 -0.40 -0.20 0.00 0.04 0.02 0.01 0.34 0.06 -0.09 5 6 0.03 -0.06 -0.02 0.03 0.03 0.04 -0.07 -0.01 0.02 6 6 0.03 0.06 -0.02 0.03 -0.03 0.04 0.07 -0.01 -0.02 7 1 -0.40 0.20 0.00 0.04 -0.02 0.01 -0.34 0.07 0.09 8 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 -0.33 0.05 0.05 9 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 10 1 -0.20 0.00 0.04 0.28 0.00 -0.07 0.00 -0.01 0.00 11 1 0.16 0.00 -0.01 0.43 -0.03 -0.12 -0.33 -0.05 0.05 12 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 -0.34 -0.06 0.09 13 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 0.07 0.01 -0.02 14 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 -0.07 0.01 0.02 15 1 0.40 -0.20 0.00 -0.04 0.02 -0.01 0.34 -0.06 -0.09 16 1 0.16 -0.01 -0.01 0.43 0.03 -0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1444 1367.8215 1391.5263 Red. masses -- 1.3422 1.4595 1.8719 Frc consts -- 1.2698 1.6089 2.1356 IR Inten -- 6.2053 2.9393 0.0000 Raman Activ -- 0.0000 0.0000 23.8833 Depolar (P) -- 0.7496 0.5262 0.2108 Depolar (U) -- 0.8569 0.6896 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 3 1 0.40 0.08 -0.06 -0.20 -0.19 -0.02 -0.19 -0.39 -0.03 4 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 6 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 0.23 0.03 -0.13 0.14 -0.09 0.02 0.12 -0.10 0.06 8 1 0.40 -0.08 -0.07 0.19 -0.19 0.02 -0.19 0.39 -0.03 9 6 0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 11 1 0.40 0.08 -0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 12 1 0.23 -0.03 -0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 13 6 -0.07 -0.04 0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 6 -0.07 0.04 0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 0.23 0.03 -0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 0.40 -0.08 -0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.8627 1414.3933 1575.2126 Red. masses -- 1.3655 1.9619 1.4007 Frc consts -- 1.6037 2.3124 2.0477 IR Inten -- 0.0000 1.1721 4.9081 Raman Activ -- 26.1115 0.0002 0.0000 Depolar (P) -- 0.7500 0.7459 0.6880 Depolar (U) -- 0.8571 0.8544 0.8151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 3 1 0.07 0.20 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 4 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 6 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.04 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 8 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 9 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 0.03 0.00 0.17 0.00 -0.50 0.00 11 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 12 1 0.04 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 13 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 -0.05 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 0.07 -0.20 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9470 1677.6862 1679.4318 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8905 2.3749 2.0325 IR Inten -- 0.0000 0.1985 11.5258 Raman Activ -- 18.3106 0.0007 0.0009 Depolar (P) -- 0.7500 0.7454 0.7461 Depolar (U) -- 0.8571 0.8541 0.8546 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 3 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 -0.07 0.33 -0.05 4 1 0.07 0.19 0.29 -0.01 0.08 0.29 0.07 0.15 0.32 5 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 6 6 0.00 0.00 0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 7 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 8 1 0.08 0.26 0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 9 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 0.03 11 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 -0.07 0.32 -0.04 12 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 0.07 0.15 0.32 13 6 0.00 0.00 0.02 0.01 -0.07 -0.03 -0.01 -0.06 -0.03 14 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 0.01 0.08 -0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 0.11 0.34 0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.6805 1731.9528 3299.2053 Red. masses -- 1.2185 2.5164 1.0605 Frc consts -- 2.0279 4.4473 6.8008 IR Inten -- 0.0006 0.0000 18.9272 Raman Activ -- 18.7540 3.3280 0.1527 Depolar (P) -- 0.7470 0.7500 0.7101 Depolar (U) -- 0.8552 0.8571 0.8305 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 0.02 2 1 -0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 3 1 0.07 -0.32 0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.24 4 1 -0.06 -0.15 -0.32 -0.03 -0.02 -0.22 0.10 -0.30 0.16 5 6 0.01 0.06 0.03 0.02 0.11 0.03 0.00 0.03 0.01 6 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 -0.01 -0.03 0.01 7 1 -0.06 0.15 -0.33 0.03 -0.02 0.22 0.11 0.34 0.17 8 1 0.07 0.32 0.05 -0.04 -0.32 -0.06 -0.05 0.01 -0.27 9 6 0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 0.02 10 1 0.02 0.00 0.03 0.00 -0.34 0.00 -0.11 0.00 -0.26 11 1 -0.07 0.33 -0.05 -0.04 0.32 -0.06 -0.05 -0.01 -0.27 12 1 0.06 0.15 0.33 0.03 0.02 0.22 0.12 -0.34 0.18 13 6 -0.01 -0.06 -0.03 -0.02 -0.11 -0.03 -0.01 0.03 0.01 14 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 0.10 0.30 0.16 16 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 -0.04 0.01 -0.24 34 35 36 A A A Frequencies -- 3299.7096 3304.0013 3306.0776 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8397 6.8075 IR Inten -- 0.0572 0.0076 42.1653 Raman Activ -- 48.5872 148.7533 0.0270 Depolar (P) -- 0.7500 0.2700 0.4928 Depolar (U) -- 0.8571 0.4252 0.6603 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 2 1 -0.01 0.00 -0.02 0.14 0.00 0.36 0.00 0.00 0.01 3 1 -0.06 -0.01 -0.33 0.04 0.01 0.22 0.06 0.02 0.34 4 1 0.11 -0.34 0.18 -0.10 0.29 -0.15 -0.11 0.32 -0.17 5 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 -0.10 -0.30 -0.16 -0.10 -0.30 -0.16 0.11 0.31 0.16 8 1 0.05 -0.01 0.30 0.04 -0.01 0.24 -0.06 0.02 -0.33 9 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 10 1 -0.01 0.00 -0.01 -0.14 0.00 -0.36 0.00 0.00 -0.01 11 1 0.05 0.01 0.31 -0.04 -0.01 -0.23 0.05 0.01 0.33 12 1 -0.10 0.31 -0.16 0.10 -0.30 0.15 -0.11 0.30 -0.16 13 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.12 0.34 0.18 0.10 0.29 0.15 0.11 0.31 0.16 16 1 -0.06 0.01 -0.34 -0.04 0.01 -0.22 -0.06 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8889 3319.4790 3372.5395 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0347 7.4695 IR Inten -- 26.5876 0.0049 6.2189 Raman Activ -- 0.0447 320.3764 0.0305 Depolar (P) -- 0.1866 0.1410 0.6443 Depolar (U) -- 0.3146 0.2471 0.7837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.23 0.00 0.57 0.21 0.00 0.53 0.00 0.00 0.00 3 1 -0.04 -0.01 -0.21 -0.04 -0.02 -0.27 0.06 0.03 0.35 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.28 0.14 5 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 0.02 0.07 0.04 0.04 0.12 0.06 -0.10 -0.29 -0.14 8 1 -0.04 0.01 -0.21 -0.04 0.02 -0.26 -0.06 0.03 -0.36 9 6 -0.02 0.00 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 10 1 0.23 0.00 0.58 -0.21 0.00 -0.51 0.00 0.00 0.00 11 1 -0.04 -0.01 -0.22 0.04 0.01 0.26 0.06 0.03 0.37 12 1 0.02 -0.08 0.04 -0.04 0.12 -0.06 0.10 -0.30 0.14 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.08 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.22 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3378.1663 3378.5343 3383.0500 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4890 7.4997 IR Inten -- 0.0092 0.0101 43.2707 Raman Activ -- 124.7059 93.1332 0.0442 Depolar (P) -- 0.6442 0.7500 0.7239 Depolar (U) -- 0.7836 0.8571 0.8398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.07 0.00 -0.16 3 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.37 4 1 0.09 -0.28 0.14 -0.09 0.28 -0.13 -0.09 0.28 -0.13 5 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.09 0.28 0.13 0.10 0.28 0.14 -0.09 -0.27 -0.13 8 1 0.06 -0.03 0.34 0.06 -0.03 0.38 -0.06 0.03 -0.36 9 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 11 1 -0.06 -0.03 -0.35 0.06 0.03 0.38 -0.05 -0.03 -0.35 12 1 -0.09 0.28 -0.14 0.09 -0.28 0.13 -0.09 0.26 -0.13 13 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.10 -0.29 -0.14 -0.09 -0.27 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.36 -0.05 0.03 -0.36 -0.06 0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13740 447.39862 730.16863 X 0.99990 0.00050 0.01382 Y -0.00050 1.00000 -0.00002 Z -0.01382 0.00001 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22031 0.19359 0.11862 Rotational constants (GHZ): 4.59061 4.03386 2.47168 1 imaginary frequencies ignored. Zero-point vibrational energy 400710.5 (Joules/Mol) 95.77210 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.79 603.16 607.19 715.16 (Kelvin) 759.80 827.04 1260.66 1261.31 1302.47 1308.78 1466.34 1564.16 1578.50 1593.33 1633.47 1636.33 1676.06 1758.12 1794.67 1823.14 1967.99 2002.09 2031.35 2034.99 2266.38 2310.60 2413.81 2416.32 2418.12 2491.89 4746.81 4747.54 4753.72 4756.70 4772.26 4775.98 4852.33 4860.42 4860.95 4867.45 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495206 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.813560D-57 -57.089610 -131.453686 Total V=0 0.129344D+14 13.111747 30.190912 Vib (Bot) 0.216978D-69 -69.663585 -160.406333 Vib (Bot) 1 0.947986D+00 -0.023198 -0.053416 Vib (Bot) 2 0.451369D+00 -0.345469 -0.795471 Vib (Bot) 3 0.419103D+00 -0.377679 -0.869639 Vib (Bot) 4 0.415424D+00 -0.381509 -0.878456 Vib (Bot) 5 0.331511D+00 -0.479502 -1.104094 Vib (Bot) 6 0.303386D+00 -0.518005 -1.192750 Vib (Bot) 7 0.266465D+00 -0.574359 -1.322511 Vib (V=0) 0.344962D+01 0.537772 1.238265 Vib (V=0) 1 0.157176D+01 0.196387 0.452198 Vib (V=0) 2 0.117360D+01 0.069519 0.160074 Vib (V=0) 3 0.115242D+01 0.061609 0.141861 Vib (V=0) 4 0.115006D+01 0.060720 0.139813 Vib (V=0) 5 0.109992D+01 0.041360 0.095234 Vib (V=0) 6 0.108484D+01 0.035367 0.081437 Vib (V=0) 7 0.106657D+01 0.027990 0.064450 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128285D+06 5.108177 11.762013 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031676 0.000000976 -0.000003588 2 1 -0.000001345 -0.000005807 -0.000009537 3 1 -0.000002800 -0.000021766 0.000011322 4 1 0.000003474 0.000002889 0.000026947 5 6 0.000003474 0.000036627 -0.000031957 6 6 -0.000010490 0.000003556 0.000022837 7 1 0.000007688 -0.000006401 -0.000013749 8 1 0.000007273 -0.000003412 0.000005095 9 6 -0.000004355 -0.000006126 -0.000033336 10 1 -0.000001977 0.000003624 0.000003393 11 1 -0.000008054 -0.000014646 -0.000002654 12 1 -0.000007012 -0.000003187 -0.000005514 13 6 0.000002467 0.000011473 0.000021162 14 6 0.000048218 -0.000002229 0.000000953 15 1 -0.000000498 -0.000001758 0.000001532 16 1 -0.000004388 0.000006185 0.000007095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048218 RMS 0.000014791 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025315 RMS 0.000009313 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13213 0.01099 0.01474 0.01703 0.02208 Eigenvalues --- 0.02487 0.02753 0.03016 0.03742 0.03816 Eigenvalues --- 0.05240 0.05389 0.05579 0.06677 0.08259 Eigenvalues --- 0.09643 0.09710 0.11134 0.11379 0.11596 Eigenvalues --- 0.12061 0.12837 0.14295 0.16019 0.17030 Eigenvalues --- 0.18888 0.21681 0.34557 0.38850 0.39033 Eigenvalues --- 0.39159 0.39317 0.39382 0.39476 0.39763 Eigenvalues --- 0.39784 0.41560 0.42072 0.47175 0.51614 Eigenvalues --- 0.54428 0.65490 Eigenvectors required to have negative eigenvalues: R9 R5 A11 A4 D9 1 0.29709 -0.29709 0.25100 -0.25091 -0.24252 D14 R2 R3 R11 R12 1 -0.24250 0.18932 -0.18930 -0.18685 0.18682 Angle between quadratic step and forces= 58.13 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026637 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62537 -0.00003 0.00000 -0.00004 -0.00004 2.62534 R3 2.62534 0.00002 0.00000 0.00000 0.00000 2.62534 R4 2.02995 0.00002 0.00000 0.00007 0.00007 2.03002 R5 4.52061 0.00001 0.00000 0.00009 0.00009 4.52070 R6 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R7 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R8 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R9 4.52054 0.00000 0.00000 0.00016 0.00016 4.52070 R10 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R11 2.62536 -0.00002 0.00000 -0.00002 -0.00002 2.62534 R12 2.62536 -0.00002 0.00000 -0.00003 -0.00003 2.62534 R13 2.03004 -0.00001 0.00000 -0.00002 -0.00002 2.03002 R14 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03333 R15 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R16 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 A1 2.06285 0.00000 0.00000 -0.00002 -0.00002 2.06283 A2 2.06283 0.00001 0.00000 0.00000 0.00000 2.06283 A3 2.10316 0.00000 0.00000 -0.00002 -0.00002 2.10314 A4 0.99594 0.00000 0.00000 -0.00005 -0.00005 0.99590 A5 2.07478 0.00001 0.00000 -0.00003 -0.00003 2.07474 A6 2.07705 0.00000 0.00000 0.00003 0.00003 2.07707 A7 1.98659 -0.00001 0.00000 -0.00008 -0.00008 1.98651 A8 2.07702 0.00000 0.00000 0.00005 0.00005 2.07707 A9 2.07468 0.00001 0.00000 0.00006 0.00006 2.07474 A10 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A11 0.99592 0.00000 0.00000 -0.00002 -0.00002 0.99590 A12 2.06280 0.00001 0.00000 0.00003 0.00003 2.06283 A13 2.06286 0.00000 0.00000 -0.00003 -0.00003 2.06283 A14 2.10320 -0.00001 0.00000 -0.00006 -0.00006 2.10314 A15 1.57928 0.00001 0.00000 0.00026 0.00026 1.57954 A16 2.14096 0.00000 0.00000 -0.00005 -0.00005 2.14092 A17 1.49298 0.00001 0.00000 -0.00001 -0.00001 1.49297 A18 2.07485 -0.00001 0.00000 -0.00011 -0.00011 2.07474 A19 2.07710 0.00000 0.00000 -0.00002 -0.00002 2.07707 A20 1.98650 0.00001 0.00000 0.00001 0.00001 1.98651 A21 1.57964 0.00001 0.00000 -0.00011 -0.00011 1.57954 A22 1.49286 -0.00001 0.00000 0.00012 0.00012 1.49297 A23 2.14095 -0.00001 0.00000 -0.00004 -0.00004 2.14092 A24 2.07710 -0.00001 0.00000 -0.00002 -0.00002 2.07707 A25 2.07468 0.00001 0.00000 0.00006 0.00006 2.07474 A26 1.98654 0.00000 0.00000 -0.00003 -0.00003 1.98651 D1 -2.87060 -0.00001 0.00000 -0.00043 -0.00043 -2.87103 D2 -0.31496 -0.00001 0.00000 -0.00061 -0.00061 -0.31556 D3 0.62535 -0.00001 0.00000 -0.00032 -0.00032 0.62503 D4 -3.10219 -0.00001 0.00000 -0.00049 -0.00049 -3.10268 D5 0.31572 -0.00001 0.00000 -0.00015 -0.00015 0.31556 D6 2.87098 0.00000 0.00000 0.00005 0.00005 2.87103 D7 3.10295 -0.00001 0.00000 -0.00027 -0.00027 3.10268 D8 -0.62497 0.00000 0.00000 -0.00006 -0.00006 -0.62503 D9 -1.87379 0.00002 0.00000 0.00017 0.00017 -1.87362 D10 1.82483 0.00002 0.00000 0.00030 0.00030 1.82514 D11 2.02902 0.00001 0.00000 0.00039 0.00039 2.02941 D12 -2.17615 0.00000 0.00000 0.00037 0.00037 -2.17578 D13 -0.15959 0.00000 0.00000 0.00041 0.00041 -0.15918 D14 1.87358 0.00001 0.00000 0.00005 0.00005 1.87362 D15 -1.82540 0.00002 0.00000 0.00026 0.00026 -1.82514 D16 -2.02967 0.00000 0.00000 0.00027 0.00027 -2.02941 D17 0.15887 0.00000 0.00000 0.00031 0.00031 0.15918 D18 2.17547 0.00001 0.00000 0.00031 0.00031 2.17578 D19 -1.17102 0.00000 0.00000 -0.00006 -0.00006 -1.17108 D20 2.87117 -0.00001 0.00000 -0.00014 -0.00014 2.87103 D21 0.31549 0.00001 0.00000 0.00007 0.00007 0.31556 D22 1.61627 -0.00001 0.00000 -0.00023 -0.00023 1.61604 D23 -0.62472 -0.00001 0.00000 -0.00031 -0.00031 -0.62503 D24 3.10278 0.00000 0.00000 -0.00010 -0.00010 3.10268 D25 1.17119 0.00000 0.00000 -0.00011 -0.00011 1.17108 D26 -0.31538 0.00000 0.00000 -0.00018 -0.00018 -0.31556 D27 -2.87084 0.00000 0.00000 -0.00020 -0.00020 -2.87103 D28 -1.61609 0.00000 0.00000 0.00006 0.00006 -1.61604 D29 -3.10266 0.00000 0.00000 -0.00002 -0.00002 -3.10268 D30 0.62507 0.00000 0.00000 -0.00004 -0.00004 0.62503 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000903 0.001800 YES RMS Displacement 0.000266 0.001200 YES Predicted change in Energy=-3.202534D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,14) 2.3922 -DE/DX = 0.0 ! ! R6 R(4,5) 1.076 -DE/DX = 0.0 ! ! R7 R(6,7) 1.076 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R9 R(8,13) 2.3922 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,13) 1.3893 -DE/DX = 0.0 ! ! R12 R(9,14) 1.3893 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R14 R(12,13) 1.076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.076 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,5) 118.1927 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1912 -DE/DX = 0.0 ! ! A3 A(5,1,6) 120.5021 -DE/DX = 0.0 ! ! A4 A(5,3,14) 57.0634 -DE/DX = 0.0 ! ! A5 A(1,5,3) 118.8761 -DE/DX = 0.0 ! ! A6 A(1,5,4) 119.006 -DE/DX = 0.0 ! ! A7 A(3,5,4) 113.8231 -DE/DX = 0.0 ! ! A8 A(1,6,7) 119.0046 -DE/DX = 0.0 ! ! A9 A(1,6,8) 118.8706 -DE/DX = 0.0 ! ! A10 A(7,6,8) 113.8188 -DE/DX = 0.0 ! ! A11 A(6,8,13) 57.062 -DE/DX = 0.0 ! ! A12 A(10,9,13) 118.1895 -DE/DX = 0.0 ! ! A13 A(10,9,14) 118.193 -DE/DX = 0.0 ! ! A14 A(13,9,14) 120.5044 -DE/DX = 0.0 ! ! A15 A(8,13,9) 90.486 -DE/DX = 0.0 ! ! A16 A(8,13,11) 122.6682 -DE/DX = 0.0 ! ! A17 A(8,13,12) 85.5417 -DE/DX = 0.0 ! ! A18 A(9,13,11) 118.8803 -DE/DX = 0.0 ! ! A19 A(9,13,12) 119.0089 -DE/DX = 0.0 ! ! A20 A(11,13,12) 113.818 -DE/DX = 0.0 ! ! A21 A(3,14,9) 90.5069 -DE/DX = 0.0 ! ! A22 A(3,14,15) 85.5344 -DE/DX = 0.0 ! ! A23 A(3,14,16) 122.6675 -DE/DX = 0.0 ! ! A24 A(9,14,15) 119.0089 -DE/DX = 0.0 ! ! A25 A(9,14,16) 118.8704 -DE/DX = 0.0 ! ! A26 A(15,14,16) 113.8204 -DE/DX = 0.0 ! ! D1 D(2,1,5,3) -164.4734 -DE/DX = 0.0 ! ! D2 D(2,1,5,4) -18.0457 -DE/DX = 0.0 ! ! D3 D(6,1,5,3) 35.83 -DE/DX = 0.0 ! ! D4 D(6,1,5,4) -177.7423 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 18.0891 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 164.495 -DE/DX = 0.0 ! ! D7 D(5,1,6,7) 177.7861 -DE/DX = 0.0 ! ! D8 D(5,1,6,8) -35.808 -DE/DX = 0.0 ! ! D9 D(14,3,5,1) -107.3604 -DE/DX = 0.0 ! ! D10 D(14,3,5,4) 104.5553 -DE/DX = 0.0 ! ! D11 D(5,3,14,9) 116.2543 -DE/DX = 0.0 ! ! D12 D(5,3,14,15) -124.6841 -DE/DX = 0.0 ! ! D13 D(5,3,14,16) -9.1437 -DE/DX = 0.0 ! ! D14 D(1,6,8,13) 107.3479 -DE/DX = 0.0 ! ! D15 D(7,6,8,13) -104.5875 -DE/DX = 0.0 ! ! D16 D(6,8,13,9) -116.2916 -DE/DX = 0.0 ! ! D17 D(6,8,13,11) 9.1027 -DE/DX = 0.0 ! ! D18 D(6,8,13,12) 124.6452 -DE/DX = 0.0 ! ! D19 D(10,9,13,8) -67.0946 -DE/DX = 0.0 ! ! D20 D(10,9,13,11) 164.5059 -DE/DX = 0.0 ! ! D21 D(10,9,13,12) 18.0763 -DE/DX = 0.0 ! ! D22 D(14,9,13,8) 92.6054 -DE/DX = 0.0 ! ! D23 D(14,9,13,11) -35.794 -DE/DX = 0.0 ! ! D24 D(14,9,13,12) 177.7763 -DE/DX = 0.0 ! ! D25 D(10,9,14,3) 67.104 -DE/DX = 0.0 ! ! D26 D(10,9,14,15) -18.0702 -DE/DX = 0.0 ! ! D27 D(10,9,14,16) -164.4869 -DE/DX = 0.0 ! ! D28 D(13,9,14,3) -92.5954 -DE/DX = 0.0 ! ! D29 D(13,9,14,15) -177.7696 -DE/DX = 0.0 ! ! D30 D(13,9,14,16) 35.8137 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-LAP60|Freq|RHF|3-21G|C6H10|KR411|22-Oct-201 3|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||T itle Card Required||0,1|C,2.2471136819,-0.5954506703,1.8160022528|H,2. 2129031051,0.3846151032,1.3735587574|H,1.0232950985,-2.1796144616,2.53 58065152|H,0.1282265805,-0.8113304324,1.7794607724|C,1.0673136331,-1.3 257689056,1.8854795047|C,3.4778778914,-1.2341082582,1.9020270946|H,4.3 765412541,-0.6496749406,1.8093331896|H,3.5774893639,-2.0827174564,2.55 31161018|C,2.3495556522,-3.0016985039,0.2386859183|H,2.3840775707,-3.9 816354908,0.6813932659|H,3.5728639739,-1.4171172768,-0.481292549|H,4.4 68439307,-2.78540879,0.2744104819|C,3.5291918761,-2.2711630003,0.16887 32841|C,1.1186123661,-2.3633642935,0.1525758563|H,0.220060035,-2.94788 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Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 12:55:30 2013.