Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1184. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 26-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_ Guess_OptFreq_HF_2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=gri d=ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=2,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Chair_TS_OptFreq_2 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.4979 0.21757 0.7223 H 1.53609 1.27905 0.56361 H 2.4042 -0.33676 0.57695 C 0.31847 -0.40967 1.101 H 0.3399 -1.47531 1.2452 C -0.88734 0.24831 1.30514 H -0.96854 1.31136 1.17592 H -1.77162 -0.28309 1.59743 C -1.4979 -0.21757 -0.7223 H -1.53609 -1.27905 -0.56361 H -2.4042 0.33676 -0.57695 C -0.31847 0.40967 -1.101 H -0.3399 1.47531 -1.2452 C 0.88734 -0.24831 -1.30514 H 0.96854 -1.31136 -1.17592 H 1.77162 0.28309 -1.59743 Add virtual bond connecting atoms C9 and C6 Dist= 4.10D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.10D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0723 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3885 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.168 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0756 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3887 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.074 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0723 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.168 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.074 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0723 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3885 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0756 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3887 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.074 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.4433 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.1317 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 94.8317 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.425 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 90.01 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 85.3405 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.8534 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 124.3052 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.8413 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 121.1284 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.4203 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 90.3008 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 117.4513 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 94.525 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 85.1915 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 94.8317 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 90.01 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 85.3405 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 117.4433 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 121.1317 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 121.425 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.8534 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 124.3052 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.8413 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 90.3008 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 94.525 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 85.1915 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 121.1284 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 121.4203 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 117.4513 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9771 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 0.0153 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.0175 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -179.9793 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 87.1398 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -92.822 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -65.3152 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 173.4198 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 56.1997 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.1344 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 55.8694 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -61.3507 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 55.5942 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -65.6708 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.109 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -0.0331 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 179.9848 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 95.4375 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -179.9949 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 0.023 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -84.5243 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 65.3152 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.1344 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -55.5942 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -173.4198 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -55.8694 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 65.6708 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -56.1997 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 61.3507 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -177.109 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -87.1398 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 92.822 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -179.9771 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -0.0153 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 0.0175 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 179.9793 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -95.4375 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 0.0331 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -179.9848 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 84.5243 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) 179.9949 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -0.023 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497896 0.217575 0.722302 2 1 0 1.536090 1.279051 0.563614 3 1 0 2.404198 -0.336758 0.576952 4 6 0 0.318467 -0.409667 1.101004 5 1 0 0.339903 -1.475312 1.245196 6 6 0 -0.887337 0.248310 1.305138 7 1 0 -0.968544 1.311363 1.175918 8 1 0 -1.771618 -0.283092 1.597430 9 6 0 -1.497896 -0.217575 -0.722302 10 1 0 -1.536090 -1.279051 -0.563614 11 1 0 -2.404198 0.336758 -0.576952 12 6 0 -0.318467 0.409667 -1.101004 13 1 0 -0.339903 1.475312 -1.245196 14 6 0 0.887337 -0.248310 -1.305138 15 1 0 0.968544 -1.311363 -1.175918 16 1 0 1.771618 0.283092 -1.597430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073952 0.000000 3 H 1.072285 1.834291 0.000000 4 C 1.388488 2.150154 2.151794 0.000000 5 H 2.116656 3.079275 2.450341 1.075570 0.000000 6 C 2.455601 2.735924 3.421514 1.388729 2.116739 7 H 2.735958 2.578595 3.801375 2.150338 3.079350 8 H 3.421438 3.801315 4.299034 2.151957 2.450302 9 C 3.354252 3.619191 4.114438 2.580799 2.971609 10 H 3.619191 4.153652 4.208881 2.639350 2.613363 11 H 4.114438 4.208881 4.990570 3.284143 3.759510 12 C 2.580799 2.639350 3.284143 2.434304 3.080788 13 H 2.971609 2.613363 3.759510 3.080788 3.920507 14 C 2.168028 2.499189 2.418874 2.477734 2.882607 15 H 2.494214 3.171486 2.466477 2.533778 2.506763 16 H 2.336744 2.391133 2.347830 3.142150 3.636250 6 7 8 9 10 6 C 0.000000 7 H 1.073953 0.000000 8 H 1.072276 1.834363 0.000000 9 C 2.168028 2.494214 2.336744 0.000000 10 H 2.499189 3.171486 2.391133 1.073952 0.000000 11 H 2.418874 2.466477 2.347830 1.072285 1.834291 12 C 2.477734 2.533778 3.142150 1.388488 2.150154 13 H 2.882607 2.506763 3.636250 2.116656 3.079275 14 C 3.195252 3.468790 3.936515 2.455601 2.735924 15 H 3.468790 4.020215 4.032032 2.735958 2.578595 16 H 3.936515 4.032032 4.804395 3.421438 3.801315 11 12 13 14 15 11 H 0.000000 12 C 2.151794 0.000000 13 H 2.450341 1.075570 0.000000 14 C 3.421514 1.388729 2.116739 0.000000 15 H 3.801375 2.150338 3.079350 1.073953 0.000000 16 H 4.299034 2.151957 2.450302 1.072276 1.834363 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.497896 0.217575 0.722302 2 1 0 1.536090 1.279051 0.563614 3 1 0 2.404198 -0.336758 0.576952 4 6 0 0.318467 -0.409667 1.101004 5 1 0 0.339903 -1.475312 1.245196 6 6 0 -0.887337 0.248310 1.305138 7 1 0 -0.968544 1.311363 1.175918 8 1 0 -1.771618 -0.283092 1.597430 9 6 0 -1.497896 -0.217575 -0.722302 10 1 0 -1.536090 -1.279051 -0.563614 11 1 0 -2.404198 0.336758 -0.576952 12 6 0 -0.318467 0.409667 -1.101004 13 1 0 -0.339903 1.475312 -1.245196 14 6 0 0.887337 -0.248310 -1.305138 15 1 0 0.968544 -1.311363 -1.175918 16 1 0 1.771618 0.283092 -1.597430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5577964 4.1983037 2.5928966 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 233.8476229856 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.37D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.551724388 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0011 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 4.45D-02 8.92D-02. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 1.91D-03 2.06D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 4.87D-05 1.46D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 5.42D-07 1.13D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 5.68D-09 1.51D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 5.44D-11 1.22D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.91D-13 1.16D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 2.22D-15 6.49D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 171 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17474 -11.17448 -11.16634 -11.16613 -11.15205 Alpha occ. eigenvalues -- -11.15150 -1.10787 -1.02190 -0.95854 -0.86910 Alpha occ. eigenvalues -- -0.76258 -0.76158 -0.65184 -0.63626 -0.61731 Alpha occ. eigenvalues -- -0.58289 -0.54445 -0.51424 -0.50624 -0.49695 Alpha occ. eigenvalues -- -0.49520 -0.28736 -0.27012 Alpha virt. eigenvalues -- 0.14036 0.19600 0.26495 0.27068 0.27640 Alpha virt. eigenvalues -- 0.29522 0.32908 0.33609 0.36924 0.37503 Alpha virt. eigenvalues -- 0.38250 0.38513 0.43276 0.52760 0.55522 Alpha virt. eigenvalues -- 0.57134 0.61866 0.88768 0.89131 0.91815 Alpha virt. eigenvalues -- 0.94832 0.95666 1.00587 1.04517 1.05645 Alpha virt. eigenvalues -- 1.06480 1.09002 1.11980 1.15649 1.19157 Alpha virt. eigenvalues -- 1.22249 1.29424 1.30166 1.32906 1.34997 Alpha virt. eigenvalues -- 1.35356 1.37881 1.41964 1.42374 1.42723 Alpha virt. eigenvalues -- 1.48489 1.55771 1.59587 1.65192 1.74517 Alpha virt. eigenvalues -- 1.82646 1.84913 2.13464 2.22729 2.27970 Alpha virt. eigenvalues -- 2.73936 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.360578 0.397679 0.391826 0.469588 -0.039169 -0.094932 2 H 0.397679 0.459019 -0.020391 -0.050503 0.001835 0.001900 3 H 0.391826 -0.020391 0.451220 -0.046123 -0.001320 0.002423 4 C 0.469588 -0.050503 -0.046123 5.413864 0.405358 0.475307 5 H -0.039169 0.001835 -0.001320 0.405358 0.451985 -0.038266 6 C -0.094932 0.001900 0.002423 0.475307 -0.038266 5.393466 7 H 0.001801 0.001369 0.000009 -0.051273 0.001854 0.400018 8 H 0.002426 0.000007 -0.000044 -0.045982 -0.001345 0.393543 9 C -0.012693 0.000363 0.000041 -0.067739 0.000685 0.034783 10 H 0.000363 0.000006 -0.000001 -0.002127 0.000704 -0.011903 11 H 0.000041 -0.000001 0.000000 0.001005 0.000010 -0.007495 12 C -0.067739 -0.002127 0.001005 -0.159981 0.001309 -0.087719 13 H 0.000685 0.000704 0.000010 0.001309 0.000008 0.000615 14 C 0.034783 -0.011903 -0.007495 -0.087719 0.000615 -0.023002 15 H -0.012930 0.000738 -0.000282 -0.003799 0.000633 0.000687 16 H -0.009236 -0.000648 -0.001445 0.000363 0.000019 0.000177 7 8 9 10 11 12 1 C 0.001801 0.002426 -0.012693 0.000363 0.000041 -0.067739 2 H 0.001369 0.000007 0.000363 0.000006 -0.000001 -0.002127 3 H 0.000009 -0.000044 0.000041 -0.000001 0.000000 0.001005 4 C -0.051273 -0.045982 -0.067739 -0.002127 0.001005 -0.159981 5 H 0.001854 -0.001345 0.000685 0.000704 0.000010 0.001309 6 C 0.400018 0.393543 0.034783 -0.011903 -0.007495 -0.087719 7 H 0.463710 -0.020162 -0.012930 0.000738 -0.000282 -0.003799 8 H -0.020162 0.453344 -0.009236 -0.000648 -0.001445 0.000363 9 C -0.012930 -0.009236 5.360578 0.397679 0.391826 0.469588 10 H 0.000738 -0.000648 0.397679 0.459019 -0.020391 -0.050503 11 H -0.000282 -0.001445 0.391826 -0.020391 0.451220 -0.046123 12 C -0.003799 0.000363 0.469588 -0.050503 -0.046123 5.413864 13 H 0.000633 0.000019 -0.039169 0.001835 -0.001320 0.405358 14 C 0.000687 0.000177 -0.094932 0.001900 0.002423 0.475307 15 H 0.000005 -0.000006 0.001801 0.001369 0.000009 -0.051273 16 H -0.000006 0.000000 0.002426 0.000007 -0.000044 -0.045982 13 14 15 16 1 C 0.000685 0.034783 -0.012930 -0.009236 2 H 0.000704 -0.011903 0.000738 -0.000648 3 H 0.000010 -0.007495 -0.000282 -0.001445 4 C 0.001309 -0.087719 -0.003799 0.000363 5 H 0.000008 0.000615 0.000633 0.000019 6 C 0.000615 -0.023002 0.000687 0.000177 7 H 0.000633 0.000687 0.000005 -0.000006 8 H 0.000019 0.000177 -0.000006 0.000000 9 C -0.039169 -0.094932 0.001801 0.002426 10 H 0.001835 0.001900 0.001369 0.000007 11 H -0.001320 0.002423 0.000009 -0.000044 12 C 0.405358 0.475307 -0.051273 -0.045982 13 H 0.451985 -0.038266 0.001854 -0.001345 14 C -0.038266 5.393466 0.400018 0.393543 15 H 0.001854 0.400018 0.463710 -0.020162 16 H -0.001345 0.393543 -0.020162 0.453344 Mulliken charges: 1 1 C -0.423070 2 H 0.221953 3 H 0.230568 4 C -0.251549 5 H 0.215083 6 C -0.439602 7 H 0.217626 8 H 0.228991 9 C -0.423070 10 H 0.221953 11 H 0.230568 12 C -0.251549 13 H 0.215083 14 C -0.439602 15 H 0.217626 16 H 0.228991 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.029451 4 C -0.036466 6 C 0.007015 9 C 0.029451 12 C -0.036466 14 C 0.007015 APT charges: 1 1 C -0.838412 2 H 0.370083 3 H 0.509970 4 C -0.485552 5 H 0.442147 6 C -0.852016 7 H 0.363556 8 H 0.490224 9 C -0.838412 10 H 0.370083 11 H 0.509970 12 C -0.485552 13 H 0.442147 14 C -0.852016 15 H 0.363556 16 H 0.490224 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.041641 4 C -0.043405 6 C 0.001763 9 C 0.041641 12 C -0.043405 14 C 0.001763 Electronic spatial extent (au): = 554.3980 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3548 YY= -35.8375 ZZ= -47.4524 XY= -0.0557 XZ= -2.6320 YZ= -0.7793 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1935 YY= 3.7107 ZZ= -7.9042 XY= -0.0557 XZ= -2.6320 YZ= -0.7793 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.8871 YYYY= -91.8536 ZZZZ= -370.0657 XXXY= -1.4519 XXXZ= -12.6642 YYYX= 1.2936 YYYZ= -1.3496 ZZZX= -12.9265 ZZZY= -3.8034 XXYY= -70.5351 XXZZ= -115.5369 YYZZ= -69.7275 XXYZ= -3.1157 YYXZ= -1.7584 ZZXY= 1.5481 N-N= 2.338476229856D+02 E-N=-1.005946278079D+03 KE= 2.312869448512D+02 Symmetry AG KE= 1.141563232495D+02 Symmetry AU KE= 1.171306216016D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.179 1.132 50.697 -2.990 4.038 61.350 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.031143155 -0.024363161 -0.020746324 2 1 0.003019793 -0.000517582 0.009758486 3 1 0.002001805 0.001577484 0.010741784 4 6 0.021648624 0.015121426 0.097792050 5 1 0.000005249 0.000256738 -0.000533270 6 6 0.012105915 -0.025409037 -0.025295933 7 1 0.001456945 -0.000803491 0.010751968 8 1 0.004102813 0.001942027 0.013808290 9 6 0.031143155 0.024363161 0.020746324 10 1 -0.003019793 0.000517582 -0.009758486 11 1 -0.002001805 -0.001577484 -0.010741784 12 6 -0.021648624 -0.015121426 -0.097792050 13 1 -0.000005249 -0.000256738 0.000533270 14 6 -0.012105915 0.025409037 0.025295933 15 1 -0.001456945 0.000803491 -0.010751968 16 1 -0.004102813 -0.001942027 -0.013808290 ------------------------------------------------------------------- Cartesian Forces: Max 0.097792050 RMS 0.024361022 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043416110 RMS 0.012381974 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.07919 0.00441 0.01173 0.01525 0.01553 Eigenvalues --- 0.01742 0.02221 0.03521 0.03835 0.03901 Eigenvalues --- 0.04227 0.04556 0.05615 0.05866 0.05937 Eigenvalues --- 0.06251 0.06493 0.06790 0.06899 0.07113 Eigenvalues --- 0.07310 0.08035 0.13036 0.14556 0.14736 Eigenvalues --- 0.15677 0.18170 0.18451 0.34490 0.39035 Eigenvalues --- 0.39044 0.39618 0.39730 0.39814 0.39861 Eigenvalues --- 0.40274 0.40307 0.40491 0.40508 0.45287 Eigenvalues --- 0.48128 0.53299 Eigenvectors required to have negative eigenvalues: R9 R4 D17 D39 D20 1 0.53399 -0.53399 -0.17971 -0.17971 -0.16438 D42 R6 R14 R12 R3 1 -0.16438 -0.15572 0.15572 -0.15239 0.15239 RFO step: Lambda0=0.000000000D+00 Lambda=-6.22425108D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08174046 RMS(Int)= 0.00367781 Iteration 2 RMS(Cart)= 0.00286527 RMS(Int)= 0.00272650 Iteration 3 RMS(Cart)= 0.00000707 RMS(Int)= 0.00272650 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00272650 ClnCor: largest displacement from symmetrization is 4.39D-13 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02947 -0.00185 0.00000 -0.00491 -0.00491 2.02457 R2 2.02632 -0.00058 0.00000 0.00077 0.00077 2.02710 R3 2.62386 -0.01785 0.00000 -0.02188 -0.02188 2.60199 R4 4.09698 0.04342 0.00000 0.05941 0.05941 4.15639 R5 2.03253 -0.00033 0.00000 -0.00074 -0.00074 2.03179 R6 2.62432 -0.02067 0.00000 -0.02772 -0.02772 2.59659 R7 2.02948 -0.00220 0.00000 -0.00473 -0.00473 2.02475 R8 2.02631 -0.00058 0.00000 0.00101 0.00101 2.02732 R9 4.09698 0.04342 0.00000 0.05941 0.05941 4.15639 R10 2.02947 -0.00185 0.00000 -0.00491 -0.00491 2.02457 R11 2.02632 -0.00058 0.00000 0.00077 0.00077 2.02710 R12 2.62386 -0.01785 0.00000 -0.02188 -0.02188 2.60199 R13 2.03253 -0.00033 0.00000 -0.00074 -0.00074 2.03179 R14 2.62432 -0.02067 0.00000 -0.02772 -0.02772 2.59659 R15 2.02948 -0.00220 0.00000 -0.00473 -0.00473 2.02475 R16 2.02631 -0.00058 0.00000 0.00101 0.00101 2.02732 A1 2.04977 -0.00021 0.00000 -0.00040 -0.00217 2.04760 A2 2.11415 0.00234 0.00000 0.00893 0.00530 2.11945 A3 1.65513 -0.01068 0.00000 -0.02832 -0.02896 1.62617 A4 2.11927 -0.00213 0.00000 -0.00852 -0.01638 2.10289 A5 1.57097 0.00659 0.00000 0.06519 0.06490 1.63587 A6 1.48947 0.02026 0.00000 0.11092 0.11313 1.60261 A7 2.05693 0.00224 0.00000 0.01203 0.01251 2.06944 A8 2.16954 -0.00476 0.00000 -0.02911 -0.03550 2.13404 A9 2.05672 0.00251 0.00000 0.01701 0.01751 2.07423 A10 2.11409 0.00313 0.00000 0.00887 0.00549 2.11958 A11 2.11918 -0.00238 0.00000 -0.00552 -0.01316 2.10602 A12 1.57605 0.00630 0.00000 0.05629 0.05925 1.63530 A13 2.04991 -0.00076 0.00000 -0.00340 -0.00588 2.04403 A14 1.64977 -0.00972 0.00000 -0.02349 -0.02433 1.62544 A15 1.48687 0.01833 0.00000 0.11833 0.11747 1.60434 A16 1.65513 -0.01068 0.00000 -0.02832 -0.02896 1.62617 A17 1.57097 0.00659 0.00000 0.06519 0.06490 1.63587 A18 1.48947 0.02026 0.00000 0.11092 0.11313 1.60261 A19 2.04977 -0.00021 0.00000 -0.00040 -0.00217 2.04760 A20 2.11415 0.00234 0.00000 0.00893 0.00530 2.11945 A21 2.11927 -0.00213 0.00000 -0.00852 -0.01638 2.10289 A22 2.05693 0.00224 0.00000 0.01203 0.01251 2.06944 A23 2.16954 -0.00476 0.00000 -0.02911 -0.03550 2.13404 A24 2.05672 0.00251 0.00000 0.01701 0.01751 2.07423 A25 1.57605 0.00630 0.00000 0.05629 0.05925 1.63530 A26 1.64977 -0.00972 0.00000 -0.02349 -0.02433 1.62544 A27 1.48687 0.01833 0.00000 0.11833 0.11747 1.60434 A28 2.11409 0.00313 0.00000 0.00887 0.00549 2.11958 A29 2.11918 -0.00238 0.00000 -0.00552 -0.01316 2.10602 A30 2.04991 -0.00076 0.00000 -0.00340 -0.00588 2.04403 D1 3.14119 0.00486 0.00000 0.06714 0.06768 -3.07432 D2 0.00027 0.02168 0.00000 0.18107 0.18070 0.18096 D3 -0.00031 -0.01517 0.00000 -0.11191 -0.11124 -0.11155 D4 -3.14123 0.00165 0.00000 0.00202 0.00177 -3.13946 D5 1.52088 0.00530 0.00000 0.03409 0.03275 1.55362 D6 -1.62005 0.02213 0.00000 0.14802 0.14577 -1.47428 D7 -1.13996 0.00255 0.00000 0.02434 0.02068 -1.11929 D8 3.02675 -0.00067 0.00000 0.01132 0.01123 3.03798 D9 0.98087 -0.00128 0.00000 0.00805 0.00996 0.99083 D10 3.09158 0.00261 0.00000 0.01977 0.01875 3.11033 D11 0.97511 -0.00061 0.00000 0.00675 0.00931 0.98441 D12 -1.07077 -0.00122 0.00000 0.00348 0.00804 -1.06273 D13 0.97030 0.00639 0.00000 0.04008 0.03318 1.00348 D14 -1.14617 0.00316 0.00000 0.02706 0.02373 -1.12244 D15 3.09114 0.00256 0.00000 0.02379 0.02247 3.11360 D16 -0.00058 -0.02180 0.00000 -0.18198 -0.18181 -0.18239 D17 3.14133 -0.00367 0.00000 -0.00112 -0.00084 3.14048 D18 1.66570 -0.02915 0.00000 -0.17473 -0.17346 1.49223 D19 -3.14150 -0.00498 0.00000 -0.06806 -0.06849 3.07319 D20 0.00040 0.01315 0.00000 0.11280 0.11247 0.11288 D21 -1.47523 -0.01233 0.00000 -0.06081 -0.06015 -1.53537 D22 1.13996 -0.00255 0.00000 -0.02434 -0.02068 1.11929 D23 -3.09158 -0.00261 0.00000 -0.01977 -0.01875 -3.11033 D24 -0.97030 -0.00639 0.00000 -0.04008 -0.03318 -1.00348 D25 -3.02675 0.00067 0.00000 -0.01132 -0.01123 -3.03798 D26 -0.97511 0.00061 0.00000 -0.00675 -0.00931 -0.98441 D27 1.14617 -0.00316 0.00000 -0.02706 -0.02373 1.12244 D28 -0.98087 0.00128 0.00000 -0.00805 -0.00996 -0.99083 D29 1.07077 0.00122 0.00000 -0.00348 -0.00804 1.06273 D30 -3.09114 -0.00256 0.00000 -0.02379 -0.02247 -3.11360 D31 -1.52088 -0.00530 0.00000 -0.03409 -0.03275 -1.55362 D32 1.62005 -0.02213 0.00000 -0.14802 -0.14577 1.47428 D33 -3.14119 -0.00486 0.00000 -0.06714 -0.06768 3.07432 D34 -0.00027 -0.02168 0.00000 -0.18107 -0.18070 -0.18096 D35 0.00031 0.01517 0.00000 0.11191 0.11124 0.11155 D36 3.14123 -0.00165 0.00000 -0.00202 -0.00177 3.13946 D37 -1.66570 0.02915 0.00000 0.17473 0.17346 -1.49223 D38 0.00058 0.02180 0.00000 0.18198 0.18181 0.18239 D39 -3.14133 0.00367 0.00000 0.00112 0.00084 -3.14048 D40 1.47523 0.01233 0.00000 0.06081 0.06015 1.53537 D41 3.14150 0.00498 0.00000 0.06806 0.06849 -3.07319 D42 -0.00040 -0.01315 0.00000 -0.11280 -0.11247 -0.11288 Item Value Threshold Converged? Maximum Force 0.043416 0.000450 NO RMS Force 0.012382 0.000300 NO Maximum Displacement 0.313905 0.001800 NO RMS Displacement 0.081841 0.001200 NO Predicted change in Energy=-4.368612D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458399 0.181572 0.741497 2 1 0 1.491937 1.242265 0.594506 3 1 0 2.382583 -0.356516 0.657712 4 6 0 0.328397 -0.441448 1.221942 5 1 0 0.365537 -1.499166 1.411308 6 6 0 -0.874504 0.211687 1.342264 7 1 0 -0.947931 1.274069 1.224111 8 1 0 -1.739302 -0.299308 1.719010 9 6 0 -1.458399 -0.181572 -0.741497 10 1 0 -1.491937 -1.242265 -0.594506 11 1 0 -2.382583 0.356516 -0.657712 12 6 0 -0.328397 0.441448 -1.221942 13 1 0 -0.365537 1.499166 -1.411308 14 6 0 0.874504 -0.211687 -1.342264 15 1 0 0.947931 -1.274069 -1.224111 16 1 0 1.739302 0.299308 -1.719010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071355 0.000000 3 H 1.072695 1.831214 0.000000 4 C 1.376911 2.140652 2.131958 0.000000 5 H 2.113734 3.074311 2.437628 1.075177 0.000000 6 C 2.409204 2.687244 3.376401 1.374058 2.114116 7 H 2.686427 2.519994 3.751258 2.138228 3.074260 8 H 3.378175 3.752581 4.256708 2.131352 2.442271 9 C 3.292241 3.537895 4.091642 2.667446 3.114059 10 H 3.537895 4.060806 4.167074 2.693401 2.745814 11 H 4.091642 4.167074 4.994553 3.394003 3.908524 12 C 2.667446 2.693401 3.394003 2.680196 3.343880 13 H 3.114059 2.745814 3.908524 3.343880 4.182298 14 C 2.199465 2.499256 2.509020 2.631763 3.082013 15 H 2.498616 3.152023 2.537989 2.657113 2.708372 16 H 2.479286 2.510520 2.548082 3.344931 3.862722 6 7 8 9 10 6 C 0.000000 7 H 1.071451 0.000000 8 H 1.072813 1.829401 0.000000 9 C 2.199465 2.498616 2.479286 0.000000 10 H 2.499256 3.152023 2.510520 1.071355 0.000000 11 H 2.509020 2.537989 2.548082 1.072695 1.831214 12 C 2.631763 2.657113 3.344931 1.376911 2.140652 13 H 3.082013 2.708372 3.862722 2.113734 3.074311 14 C 3.231867 3.480664 4.026296 2.409204 2.687244 15 H 3.480664 4.010123 4.102845 2.686427 2.519994 16 H 4.026296 4.102845 4.927373 3.378175 3.752581 11 12 13 14 15 11 H 0.000000 12 C 2.131958 0.000000 13 H 2.437628 1.075177 0.000000 14 C 3.376401 1.374058 2.114116 0.000000 15 H 3.751258 2.138228 3.074260 1.071451 0.000000 16 H 4.256708 2.131352 2.442271 1.072813 1.829401 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.458399 0.181572 0.741497 2 1 0 1.491937 1.242265 0.594506 3 1 0 2.382583 -0.356516 0.657712 4 6 0 0.328397 -0.441448 1.221942 5 1 0 0.365537 -1.499166 1.411308 6 6 0 -0.874504 0.211687 1.342264 7 1 0 -0.947931 1.274069 1.224111 8 1 0 -1.739302 -0.299308 1.719010 9 6 0 -1.458399 -0.181572 -0.741497 10 1 0 -1.491937 -1.242265 -0.594506 11 1 0 -2.382583 0.356516 -0.657712 12 6 0 -0.328397 0.441448 -1.221942 13 1 0 -0.365537 1.499166 -1.411308 14 6 0 0.874504 -0.211687 -1.342264 15 1 0 0.947931 -1.274069 -1.224111 16 1 0 1.739302 0.299308 -1.719010 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5212828 3.9879441 2.4875040 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4837303468 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005081 0.001520 0.001367 Ang= -0.63 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.596383891 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011323631 -0.018332808 -0.023440475 2 1 0.002368309 0.000681105 0.007470471 3 1 0.002232956 0.002752634 0.005311197 4 6 0.013398019 0.011678424 0.045682248 5 1 -0.000124769 0.000266962 0.000255155 6 6 -0.007062519 -0.017367122 -0.023021614 7 1 0.001609632 0.000593260 0.007744905 8 1 0.001280761 0.002794885 0.006975441 9 6 0.011323631 0.018332808 0.023440475 10 1 -0.002368309 -0.000681105 -0.007470471 11 1 -0.002232956 -0.002752634 -0.005311197 12 6 -0.013398019 -0.011678424 -0.045682248 13 1 0.000124769 -0.000266962 -0.000255155 14 6 0.007062519 0.017367122 0.023021614 15 1 -0.001609632 -0.000593260 -0.007744905 16 1 -0.001280761 -0.002794885 -0.006975441 ------------------------------------------------------------------- Cartesian Forces: Max 0.045682248 RMS 0.013726287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012759370 RMS 0.004903926 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.07902 0.01173 0.01195 0.01525 0.01551 Eigenvalues --- 0.02078 0.02214 0.03507 0.03822 0.03882 Eigenvalues --- 0.04204 0.04560 0.05584 0.05849 0.05922 Eigenvalues --- 0.06236 0.06471 0.06760 0.06866 0.07085 Eigenvalues --- 0.07209 0.07970 0.12403 0.14458 0.14634 Eigenvalues --- 0.15455 0.16776 0.18008 0.34419 0.39032 Eigenvalues --- 0.39043 0.39618 0.39729 0.39812 0.39860 Eigenvalues --- 0.40274 0.40307 0.40490 0.40508 0.45232 Eigenvalues --- 0.48122 0.53366 Eigenvectors required to have negative eigenvalues: R9 R4 D17 D39 D20 1 0.53813 -0.53813 -0.17717 -0.17717 -0.16108 D42 R12 R3 R6 R14 1 -0.16108 -0.15731 0.15731 -0.15593 0.15593 RFO step: Lambda0=0.000000000D+00 Lambda=-2.44264022D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05368975 RMS(Int)= 0.00408636 Iteration 2 RMS(Cart)= 0.00312645 RMS(Int)= 0.00284540 Iteration 3 RMS(Cart)= 0.00000763 RMS(Int)= 0.00284539 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00284539 ClnCor: largest displacement from symmetrization is 4.71D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02457 -0.00028 0.00000 -0.00070 -0.00070 2.02387 R2 2.02710 0.00013 0.00000 0.00141 0.00141 2.02851 R3 2.60199 -0.00098 0.00000 0.00783 0.00783 2.60982 R4 4.15639 0.01158 0.00000 -0.09559 -0.09559 4.06080 R5 2.03179 -0.00022 0.00000 -0.00091 -0.00091 2.03088 R6 2.59659 0.00017 0.00000 0.01153 0.01153 2.60812 R7 2.02475 -0.00038 0.00000 -0.00072 -0.00072 2.02403 R8 2.02732 0.00009 0.00000 0.00137 0.00137 2.02870 R9 4.15639 0.01158 0.00000 -0.09559 -0.09559 4.06080 R10 2.02457 -0.00028 0.00000 -0.00070 -0.00070 2.02387 R11 2.02710 0.00013 0.00000 0.00141 0.00141 2.02851 R12 2.60199 -0.00098 0.00000 0.00783 0.00783 2.60982 R13 2.03179 -0.00022 0.00000 -0.00091 -0.00091 2.03088 R14 2.59659 0.00017 0.00000 0.01153 0.01153 2.60812 R15 2.02475 -0.00038 0.00000 -0.00072 -0.00072 2.02403 R16 2.02732 0.00009 0.00000 0.00137 0.00137 2.02870 A1 2.04760 -0.00072 0.00000 -0.00833 -0.01203 2.03557 A2 2.11945 -0.00062 0.00000 -0.01517 -0.02100 2.09845 A3 1.62617 -0.00301 0.00000 0.00390 0.00479 1.63096 A4 2.10289 -0.00038 0.00000 -0.00643 -0.01404 2.08885 A5 1.63587 0.00412 0.00000 0.07067 0.06951 1.70538 A6 1.60261 0.00859 0.00000 0.09591 0.09739 1.70000 A7 2.06944 0.00022 0.00000 0.00866 0.00933 2.07877 A8 2.13404 -0.00102 0.00000 -0.02676 -0.03348 2.10056 A9 2.07423 0.00002 0.00000 0.00743 0.00815 2.08238 A10 2.11958 -0.00040 0.00000 -0.01538 -0.02071 2.09887 A11 2.10602 -0.00047 0.00000 -0.00736 -0.01526 2.09077 A12 1.63530 0.00418 0.00000 0.06977 0.07161 1.70690 A13 2.04403 -0.00078 0.00000 -0.00809 -0.01266 2.03137 A14 1.62544 -0.00277 0.00000 0.00593 0.00642 1.63186 A15 1.60434 0.00798 0.00000 0.09907 0.09793 1.70228 A16 1.62617 -0.00301 0.00000 0.00390 0.00479 1.63096 A17 1.63587 0.00412 0.00000 0.07067 0.06951 1.70538 A18 1.60261 0.00859 0.00000 0.09591 0.09739 1.70000 A19 2.04760 -0.00072 0.00000 -0.00833 -0.01203 2.03557 A20 2.11945 -0.00062 0.00000 -0.01517 -0.02100 2.09845 A21 2.10289 -0.00038 0.00000 -0.00643 -0.01404 2.08885 A22 2.06944 0.00022 0.00000 0.00866 0.00933 2.07877 A23 2.13404 -0.00102 0.00000 -0.02676 -0.03348 2.10056 A24 2.07423 0.00002 0.00000 0.00743 0.00815 2.08238 A25 1.63530 0.00418 0.00000 0.06977 0.07161 1.70690 A26 1.62544 -0.00277 0.00000 0.00593 0.00642 1.63186 A27 1.60434 0.00798 0.00000 0.09907 0.09793 1.70228 A28 2.11958 -0.00040 0.00000 -0.01538 -0.02071 2.09887 A29 2.10602 -0.00047 0.00000 -0.00736 -0.01526 2.09077 A30 2.04403 -0.00078 0.00000 -0.00809 -0.01266 2.03137 D1 -3.07432 0.00402 0.00000 0.09409 0.09331 -2.98101 D2 0.18096 0.01205 0.00000 0.20383 0.20230 0.38327 D3 -0.11155 -0.00755 0.00000 -0.10700 -0.10615 -0.21770 D4 -3.13946 0.00048 0.00000 0.00274 0.00285 -3.13661 D5 1.55362 0.00231 0.00000 0.03168 0.03134 1.58496 D6 -1.47428 0.01034 0.00000 0.14142 0.14034 -1.33395 D7 -1.11929 -0.00003 0.00000 0.01893 0.01544 -1.10384 D8 3.03798 0.00025 0.00000 0.02649 0.02618 3.06416 D9 0.99083 0.00059 0.00000 0.02640 0.02762 1.01846 D10 3.11033 0.00061 0.00000 0.02008 0.01877 3.12910 D11 0.98441 0.00088 0.00000 0.02764 0.02950 1.01391 D12 -1.06273 0.00122 0.00000 0.02755 0.03095 -1.03179 D13 1.00348 -0.00013 0.00000 0.01211 0.00621 1.00969 D14 -1.12244 0.00014 0.00000 0.01967 0.01694 -1.10550 D15 3.11360 0.00048 0.00000 0.01958 0.01839 3.13199 D16 -0.18239 -0.01204 0.00000 -0.20382 -0.20239 -0.38478 D17 3.14048 -0.00099 0.00000 0.00128 0.00110 3.14158 D18 1.49223 -0.01276 0.00000 -0.15545 -0.15444 1.33780 D19 3.07319 -0.00400 0.00000 -0.09386 -0.09323 2.97995 D20 0.11288 0.00705 0.00000 0.11124 0.11025 0.22313 D21 -1.53537 -0.00472 0.00000 -0.04549 -0.04528 -1.58065 D22 1.11929 0.00003 0.00000 -0.01893 -0.01544 1.10384 D23 -3.11033 -0.00061 0.00000 -0.02008 -0.01877 -3.12910 D24 -1.00348 0.00013 0.00000 -0.01211 -0.00621 -1.00969 D25 -3.03798 -0.00025 0.00000 -0.02649 -0.02618 -3.06416 D26 -0.98441 -0.00088 0.00000 -0.02764 -0.02950 -1.01391 D27 1.12244 -0.00014 0.00000 -0.01967 -0.01694 1.10550 D28 -0.99083 -0.00059 0.00000 -0.02640 -0.02762 -1.01846 D29 1.06273 -0.00122 0.00000 -0.02755 -0.03095 1.03179 D30 -3.11360 -0.00048 0.00000 -0.01958 -0.01839 -3.13199 D31 -1.55362 -0.00231 0.00000 -0.03168 -0.03134 -1.58496 D32 1.47428 -0.01034 0.00000 -0.14142 -0.14034 1.33395 D33 3.07432 -0.00402 0.00000 -0.09409 -0.09331 2.98101 D34 -0.18096 -0.01205 0.00000 -0.20383 -0.20230 -0.38327 D35 0.11155 0.00755 0.00000 0.10700 0.10615 0.21770 D36 3.13946 -0.00048 0.00000 -0.00274 -0.00285 3.13661 D37 -1.49223 0.01276 0.00000 0.15545 0.15444 -1.33780 D38 0.18239 0.01204 0.00000 0.20382 0.20239 0.38478 D39 -3.14048 0.00099 0.00000 -0.00128 -0.00110 -3.14158 D40 1.53537 0.00472 0.00000 0.04549 0.04528 1.58065 D41 -3.07319 0.00400 0.00000 0.09386 0.09323 -2.97995 D42 -0.11288 -0.00705 0.00000 -0.11124 -0.11025 -0.22313 Item Value Threshold Converged? Maximum Force 0.012759 0.000450 NO RMS Force 0.004904 0.000300 NO Maximum Displacement 0.230333 0.001800 NO RMS Displacement 0.053856 0.001200 NO Predicted change in Energy=-1.758670D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434842 0.144981 0.720619 2 1 0 1.463606 1.210213 0.613551 3 1 0 2.378246 -0.366597 0.697095 4 6 0 0.339497 -0.466508 1.298217 5 1 0 0.389103 -1.514024 1.533195 6 6 0 -0.881458 0.176177 1.330800 7 1 0 -0.932389 1.242671 1.246044 8 1 0 -1.726974 -0.307531 1.782039 9 6 0 -1.434842 -0.144981 -0.720619 10 1 0 -1.463606 -1.210213 -0.613551 11 1 0 -2.378246 0.366597 -0.697095 12 6 0 -0.339497 0.466508 -1.298217 13 1 0 -0.389103 1.514024 -1.533195 14 6 0 0.881458 -0.176177 -1.330800 15 1 0 0.932389 -1.242671 -1.246044 16 1 0 1.726974 0.307531 -1.782039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070985 0.000000 3 H 1.073442 1.824794 0.000000 4 C 1.381057 2.131615 2.127869 0.000000 5 H 2.122769 3.069490 2.443837 1.074693 0.000000 6 C 2.395524 2.661391 3.364796 1.380159 2.124163 7 H 2.661724 2.478284 3.721746 2.131129 3.070532 8 H 3.365777 3.721386 4.246578 2.128300 2.448536 9 C 3.224334 3.466635 4.074146 2.706910 3.206358 10 H 3.466635 3.991592 4.145999 2.731142 2.851902 11 H 4.074146 4.145999 5.010544 3.472962 4.021088 12 C 2.706910 2.731142 3.472962 2.841307 3.531326 13 H 3.206358 2.851902 4.021088 3.531326 4.379204 14 C 2.148882 2.457940 2.527645 2.699952 3.199174 15 H 2.458821 3.123607 2.575616 2.725292 2.844813 16 H 2.524888 2.573528 2.650417 3.465863 4.012323 6 7 8 9 10 6 C 0.000000 7 H 1.071068 0.000000 8 H 1.073540 1.822576 0.000000 9 C 2.148882 2.458821 2.524888 0.000000 10 H 2.457940 3.123607 2.573528 1.070985 0.000000 11 H 2.527645 2.575616 2.650417 1.073442 1.824794 12 C 2.699952 2.725292 3.465863 1.381057 2.131615 13 H 3.199174 2.844813 4.012323 2.122769 3.069490 14 C 3.211874 3.455907 4.063365 2.395524 2.661391 15 H 3.455907 3.983067 4.137147 2.661724 2.478284 16 H 4.063365 4.137147 5.001071 3.365777 3.721386 11 12 13 14 15 11 H 0.000000 12 C 2.127869 0.000000 13 H 2.443837 1.074693 0.000000 14 C 3.364796 1.380159 2.124163 0.000000 15 H 3.721746 2.131129 3.070532 1.071068 0.000000 16 H 4.246578 2.128300 2.448536 1.073540 1.822576 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.434842 0.144981 0.720619 2 1 0 1.463606 1.210213 0.613551 3 1 0 2.378246 -0.366597 0.697095 4 6 0 0.339497 -0.466508 1.298217 5 1 0 0.389103 -1.514024 1.533195 6 6 0 -0.881458 0.176177 1.330800 7 1 0 -0.932389 1.242671 1.246044 8 1 0 -1.726974 -0.307531 1.782039 9 6 0 -1.434842 -0.144981 -0.720619 10 1 0 -1.463606 -1.210213 -0.613551 11 1 0 -2.378246 0.366597 -0.697095 12 6 0 -0.339497 0.466508 -1.298217 13 1 0 -0.389103 1.514024 -1.533195 14 6 0 0.881458 -0.176177 -1.330800 15 1 0 0.932389 -1.242671 -1.246044 16 1 0 1.726974 0.307531 -1.782039 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5921291 3.8746413 2.4435400 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5750048184 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.28D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.004290 0.000757 0.001231 Ang= -0.52 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.613628211 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004515070 -0.012150699 -0.013670910 2 1 0.002364134 0.000708404 0.004215503 3 1 0.001924977 0.002421329 0.001304422 4 6 0.004818420 0.011891783 0.014944597 5 1 -0.000187148 0.000126224 0.000167082 6 6 -0.004641407 -0.011655616 -0.012958777 7 1 0.000272449 0.000723711 0.004640787 8 1 -0.000766951 0.002173430 0.002077377 9 6 0.004515070 0.012150699 0.013670910 10 1 -0.002364134 -0.000708404 -0.004215503 11 1 -0.001924977 -0.002421329 -0.001304422 12 6 -0.004818420 -0.011891783 -0.014944597 13 1 0.000187148 -0.000126224 -0.000167082 14 6 0.004641407 0.011655616 0.012958777 15 1 -0.000272449 -0.000723711 -0.004640787 16 1 0.000766951 -0.002173430 -0.002077377 ------------------------------------------------------------------- Cartesian Forces: Max 0.014944597 RMS 0.006877470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005236202 RMS 0.001883324 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07844 0.01172 0.01492 0.01522 0.01549 Eigenvalues --- 0.02164 0.02190 0.03465 0.03782 0.03815 Eigenvalues --- 0.04130 0.04563 0.05493 0.05793 0.05868 Eigenvalues --- 0.06197 0.06412 0.06672 0.06780 0.07007 Eigenvalues --- 0.07101 0.07822 0.12044 0.14195 0.14313 Eigenvalues --- 0.15324 0.16773 0.17540 0.34222 0.39021 Eigenvalues --- 0.39043 0.39617 0.39728 0.39808 0.39858 Eigenvalues --- 0.40274 0.40305 0.40490 0.40511 0.45128 Eigenvalues --- 0.48105 0.53384 Eigenvectors required to have negative eigenvalues: R9 R4 D17 D39 R12 1 0.54308 -0.54308 -0.17317 -0.17317 -0.16080 R3 R6 R14 D20 D42 1 0.16080 -0.15676 0.15676 -0.15603 -0.15603 RFO step: Lambda0=0.000000000D+00 Lambda=-7.74328211D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02520015 RMS(Int)= 0.00165101 Iteration 2 RMS(Cart)= 0.00131233 RMS(Int)= 0.00134547 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00134547 ClnCor: largest displacement from symmetrization is 7.26D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02387 0.00035 0.00000 0.00330 0.00330 2.02717 R2 2.02851 0.00051 0.00000 0.00205 0.00205 2.03057 R3 2.60982 0.00095 0.00000 0.00557 0.00557 2.61539 R4 4.06080 -0.00018 0.00000 -0.11614 -0.11614 3.94466 R5 2.03088 -0.00010 0.00000 0.00109 0.00109 2.03196 R6 2.60812 0.00133 0.00000 0.00791 0.00791 2.61604 R7 2.02403 0.00034 0.00000 0.00326 0.00326 2.02728 R8 2.02870 0.00050 0.00000 0.00196 0.00196 2.03066 R9 4.06080 -0.00018 0.00000 -0.11614 -0.11614 3.94466 R10 2.02387 0.00035 0.00000 0.00330 0.00330 2.02717 R11 2.02851 0.00051 0.00000 0.00205 0.00205 2.03057 R12 2.60982 0.00095 0.00000 0.00557 0.00557 2.61539 R13 2.03088 -0.00010 0.00000 0.00109 0.00109 2.03196 R14 2.60812 0.00133 0.00000 0.00791 0.00791 2.61604 R15 2.02403 0.00034 0.00000 0.00326 0.00326 2.02728 R16 2.02870 0.00050 0.00000 0.00196 0.00196 2.03066 A1 2.03557 -0.00131 0.00000 -0.02811 -0.03066 2.00491 A2 2.09845 -0.00156 0.00000 -0.02319 -0.02673 2.07171 A3 1.63096 0.00059 0.00000 0.03107 0.03191 1.66287 A4 2.08885 0.00130 0.00000 0.00343 0.00034 2.08919 A5 1.70538 0.00139 0.00000 0.04016 0.03957 1.74495 A6 1.70000 0.00218 0.00000 0.05731 0.05690 1.75690 A7 2.07877 -0.00094 0.00000 -0.00796 -0.00781 2.07096 A8 2.10056 0.00169 0.00000 0.00278 -0.00073 2.09983 A9 2.08238 -0.00132 0.00000 -0.01120 -0.01102 2.07136 A10 2.09887 -0.00157 0.00000 -0.02281 -0.02591 2.07296 A11 2.09077 0.00122 0.00000 0.00088 -0.00199 2.08878 A12 1.70690 0.00144 0.00000 0.04673 0.04641 1.75332 A13 2.03137 -0.00114 0.00000 -0.02507 -0.02772 2.00364 A14 1.63186 0.00054 0.00000 0.03025 0.03101 1.66287 A15 1.70228 0.00195 0.00000 0.04771 0.04726 1.74953 A16 1.63096 0.00059 0.00000 0.03107 0.03191 1.66287 A17 1.70538 0.00139 0.00000 0.04016 0.03957 1.74495 A18 1.70000 0.00218 0.00000 0.05731 0.05690 1.75690 A19 2.03557 -0.00131 0.00000 -0.02811 -0.03066 2.00491 A20 2.09845 -0.00156 0.00000 -0.02319 -0.02673 2.07171 A21 2.08885 0.00130 0.00000 0.00343 0.00034 2.08919 A22 2.07877 -0.00094 0.00000 -0.00796 -0.00781 2.07096 A23 2.10056 0.00169 0.00000 0.00278 -0.00073 2.09983 A24 2.08238 -0.00132 0.00000 -0.01120 -0.01102 2.07136 A25 1.70690 0.00144 0.00000 0.04673 0.04641 1.75332 A26 1.63186 0.00054 0.00000 0.03025 0.03101 1.66287 A27 1.70228 0.00195 0.00000 0.04771 0.04726 1.74953 A28 2.09887 -0.00157 0.00000 -0.02281 -0.02591 2.07296 A29 2.09077 0.00122 0.00000 0.00088 -0.00199 2.08878 A30 2.03137 -0.00114 0.00000 -0.02507 -0.02772 2.00364 D1 -2.98101 0.00219 0.00000 0.07399 0.07296 -2.90805 D2 0.38327 0.00524 0.00000 0.15915 0.15802 0.54129 D3 -0.21770 -0.00281 0.00000 -0.07611 -0.07567 -0.29338 D4 -3.13661 0.00023 0.00000 0.00904 0.00939 -3.12722 D5 1.58496 0.00052 0.00000 0.00759 0.00806 1.59302 D6 -1.33395 0.00356 0.00000 0.09274 0.09312 -1.24083 D7 -1.10384 -0.00147 0.00000 -0.01875 -0.01993 -1.12377 D8 3.06416 -0.00019 0.00000 -0.00864 -0.00908 3.05508 D9 1.01846 0.00061 0.00000 0.00491 0.00494 1.02340 D10 3.12910 -0.00044 0.00000 -0.00139 -0.00180 3.12729 D11 1.01391 0.00084 0.00000 0.00873 0.00905 1.02296 D12 -1.03179 0.00164 0.00000 0.02227 0.02307 -1.00872 D13 1.00969 -0.00263 0.00000 -0.02802 -0.02965 0.98004 D14 -1.10550 -0.00135 0.00000 -0.01791 -0.01880 -1.12429 D15 3.13199 -0.00055 0.00000 -0.00437 -0.00478 3.12721 D16 -0.38478 -0.00514 0.00000 -0.15780 -0.15668 -0.54146 D17 3.14158 -0.00044 0.00000 -0.01295 -0.01326 3.12832 D18 1.33780 -0.00398 0.00000 -0.09874 -0.09891 1.23888 D19 2.97995 -0.00214 0.00000 -0.07288 -0.07201 2.90795 D20 0.22313 0.00256 0.00000 0.07196 0.07141 0.29454 D21 -1.58065 -0.00098 0.00000 -0.01383 -0.01424 -1.59489 D22 1.10384 0.00147 0.00000 0.01875 0.01993 1.12377 D23 -3.12910 0.00044 0.00000 0.00139 0.00180 -3.12729 D24 -1.00969 0.00263 0.00000 0.02802 0.02965 -0.98004 D25 -3.06416 0.00019 0.00000 0.00864 0.00908 -3.05508 D26 -1.01391 -0.00084 0.00000 -0.00873 -0.00905 -1.02296 D27 1.10550 0.00135 0.00000 0.01791 0.01880 1.12429 D28 -1.01846 -0.00061 0.00000 -0.00491 -0.00494 -1.02340 D29 1.03179 -0.00164 0.00000 -0.02227 -0.02307 1.00872 D30 -3.13199 0.00055 0.00000 0.00437 0.00478 -3.12721 D31 -1.58496 -0.00052 0.00000 -0.00759 -0.00806 -1.59302 D32 1.33395 -0.00356 0.00000 -0.09274 -0.09312 1.24083 D33 2.98101 -0.00219 0.00000 -0.07399 -0.07296 2.90805 D34 -0.38327 -0.00524 0.00000 -0.15915 -0.15802 -0.54129 D35 0.21770 0.00281 0.00000 0.07611 0.07567 0.29338 D36 3.13661 -0.00023 0.00000 -0.00904 -0.00939 3.12722 D37 -1.33780 0.00398 0.00000 0.09874 0.09891 -1.23888 D38 0.38478 0.00514 0.00000 0.15780 0.15668 0.54146 D39 -3.14158 0.00044 0.00000 0.01295 0.01326 -3.12832 D40 1.58065 0.00098 0.00000 0.01383 0.01424 1.59489 D41 -2.97995 0.00214 0.00000 0.07288 0.07201 -2.90795 D42 -0.22313 -0.00256 0.00000 -0.07196 -0.07141 -0.29454 Item Value Threshold Converged? Maximum Force 0.005236 0.000450 NO RMS Force 0.001883 0.000300 NO Maximum Displacement 0.092179 0.001800 NO RMS Displacement 0.025002 0.001200 NO Predicted change in Energy=-4.821901D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425893 0.124469 0.690726 2 1 0 1.472060 1.194521 0.630649 3 1 0 2.380241 -0.369219 0.700956 4 6 0 0.344902 -0.459424 1.327899 5 1 0 0.398075 -1.502888 1.581974 6 6 0 -0.894354 0.157235 1.308134 7 1 0 -0.937505 1.228536 1.271635 8 1 0 -1.729553 -0.311158 1.795752 9 6 0 -1.425893 -0.124469 -0.690726 10 1 0 -1.472060 -1.194521 -0.630649 11 1 0 -2.380241 0.369219 -0.700956 12 6 0 -0.344902 0.459424 -1.327899 13 1 0 -0.398075 1.502888 -1.581974 14 6 0 0.894354 -0.157235 -1.308134 15 1 0 0.937505 -1.228536 -1.271635 16 1 0 1.729553 0.311158 -1.795752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072731 0.000000 3 H 1.074529 1.809702 0.000000 4 C 1.384002 2.119475 2.131618 0.000000 5 H 2.121091 3.055238 2.447525 1.075267 0.000000 6 C 2.401211 2.671117 3.371764 1.384347 2.121644 7 H 2.672465 2.493596 3.726383 2.120600 3.056267 8 H 3.371602 3.724898 4.253511 2.131721 2.448005 9 C 3.178532 3.447304 4.059968 2.706060 3.223673 10 H 3.447304 3.995778 4.158668 2.770854 2.913451 11 H 4.059968 4.158668 5.017254 3.497043 4.054084 12 C 2.706060 2.770854 3.497043 2.893678 3.587484 13 H 3.223673 2.913451 4.054084 3.587484 4.436115 14 C 2.087422 2.433078 2.507836 2.709591 3.226422 15 H 2.433106 3.126602 2.590565 2.774939 2.917077 16 H 2.511898 2.595006 2.668306 3.502606 4.058649 6 7 8 9 10 6 C 0.000000 7 H 1.072791 0.000000 8 H 1.074579 1.809060 0.000000 9 C 2.087422 2.433106 2.511898 0.000000 10 H 2.433078 3.126602 2.595006 1.072731 0.000000 11 H 2.507836 2.590565 2.668306 1.074529 1.809702 12 C 2.709591 2.774939 3.502606 1.384002 2.119475 13 H 3.226422 2.917077 4.058649 2.121091 3.055238 14 C 3.184843 3.454168 4.067271 2.401211 2.671117 15 H 3.454168 4.002635 4.166970 2.672465 2.493596 16 H 4.067271 4.166970 5.025096 3.371602 3.724898 11 12 13 14 15 11 H 0.000000 12 C 2.131618 0.000000 13 H 2.447525 1.075267 0.000000 14 C 3.371764 1.384347 2.121644 0.000000 15 H 3.726383 2.120600 3.056267 1.072791 0.000000 16 H 4.253511 2.131721 2.448005 1.074579 1.809060 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425893 0.124469 0.690726 2 1 0 1.472060 1.194521 0.630649 3 1 0 2.380241 -0.369219 0.700956 4 6 0 0.344902 -0.459424 1.327899 5 1 0 0.398075 -1.502888 1.581974 6 6 0 -0.894354 0.157235 1.308134 7 1 0 -0.937505 1.228536 1.271635 8 1 0 -1.729553 -0.311158 1.795752 9 6 0 -1.425893 -0.124469 -0.690726 10 1 0 -1.472060 -1.194521 -0.630649 11 1 0 -2.380241 0.369219 -0.700956 12 6 0 -0.344902 0.459424 -1.327899 13 1 0 -0.398075 1.502888 -1.581974 14 6 0 0.894354 -0.157235 -1.308134 15 1 0 0.937505 -1.228536 -1.271635 16 1 0 1.729553 0.311158 -1.795752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6108676 3.9033224 2.4385508 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.7646826964 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.58D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000554 0.000151 0.000269 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618456207 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000635592 -0.001944056 -0.005406461 2 1 0.001503896 0.000469470 0.000282002 3 1 0.000529249 0.000212853 -0.000158145 4 6 0.000573609 0.001442543 0.002437376 5 1 -0.000042255 -0.000166143 0.000090623 6 6 -0.001638648 -0.002062355 -0.005114287 7 1 -0.000960268 0.000475783 0.000936169 8 1 -0.000596716 0.000107168 -0.000136623 9 6 0.000635592 0.001944056 0.005406461 10 1 -0.001503896 -0.000469470 -0.000282002 11 1 -0.000529249 -0.000212853 0.000158145 12 6 -0.000573609 -0.001442543 -0.002437376 13 1 0.000042255 0.000166143 -0.000090623 14 6 0.001638648 0.002062355 0.005114287 15 1 0.000960268 -0.000475783 -0.000936169 16 1 0.000596716 -0.000107168 0.000136623 ------------------------------------------------------------------- Cartesian Forces: Max 0.005406461 RMS 0.001828240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003644823 RMS 0.000816106 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07777 0.01170 0.01397 0.01518 0.01540 Eigenvalues --- 0.01999 0.02164 0.03416 0.03737 0.03738 Eigenvalues --- 0.04048 0.04525 0.05411 0.05766 0.05795 Eigenvalues --- 0.06161 0.06357 0.06586 0.06695 0.06940 Eigenvalues --- 0.07107 0.07702 0.11940 0.13896 0.13944 Eigenvalues --- 0.15166 0.16736 0.17134 0.34058 0.39008 Eigenvalues --- 0.39041 0.39616 0.39727 0.39806 0.39857 Eigenvalues --- 0.40273 0.40304 0.40489 0.40510 0.45043 Eigenvalues --- 0.48086 0.53378 Eigenvectors required to have negative eigenvalues: R4 R9 D17 D39 R12 1 -0.54642 0.54642 -0.16984 -0.16984 -0.16294 R3 R14 R6 D42 D20 1 0.16294 0.15781 -0.15781 -0.15191 -0.15191 RFO step: Lambda0=0.000000000D+00 Lambda=-1.37610023D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01870010 RMS(Int)= 0.00028879 Iteration 2 RMS(Cart)= 0.00028015 RMS(Int)= 0.00017722 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00017722 ClnCor: largest displacement from symmetrization is 2.31D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02717 0.00052 0.00000 0.00219 0.00219 2.02936 R2 2.03057 0.00037 0.00000 0.00240 0.00240 2.03297 R3 2.61539 0.00217 0.00000 0.00811 0.00811 2.62349 R4 3.94466 -0.00364 0.00000 -0.10037 -0.10037 3.84428 R5 2.03196 0.00018 0.00000 0.00096 0.00096 2.03292 R6 2.61604 0.00197 0.00000 0.00751 0.00751 2.62355 R7 2.02728 0.00048 0.00000 0.00202 0.00202 2.02931 R8 2.03066 0.00036 0.00000 0.00223 0.00223 2.03289 R9 3.94466 -0.00364 0.00000 -0.10037 -0.10037 3.84428 R10 2.02717 0.00052 0.00000 0.00219 0.00219 2.02936 R11 2.03057 0.00037 0.00000 0.00240 0.00240 2.03297 R12 2.61539 0.00217 0.00000 0.00811 0.00811 2.62349 R13 2.03196 0.00018 0.00000 0.00096 0.00096 2.03292 R14 2.61604 0.00197 0.00000 0.00751 0.00751 2.62355 R15 2.02728 0.00048 0.00000 0.00202 0.00202 2.02931 R16 2.03066 0.00036 0.00000 0.00223 0.00223 2.03289 A1 2.00491 -0.00063 0.00000 -0.01916 -0.01933 1.98559 A2 2.07171 0.00004 0.00000 0.00624 0.00584 2.07756 A3 1.66287 0.00017 0.00000 0.00397 0.00390 1.66677 A4 2.08919 0.00049 0.00000 -0.00819 -0.00846 2.08073 A5 1.74495 0.00014 0.00000 0.01415 0.01423 1.75917 A6 1.75690 -0.00015 0.00000 0.02275 0.02255 1.77945 A7 2.07096 -0.00027 0.00000 -0.00497 -0.00492 2.06604 A8 2.09983 0.00060 0.00000 0.00132 0.00065 2.10048 A9 2.07136 -0.00044 0.00000 -0.00584 -0.00579 2.06557 A10 2.07296 -0.00013 0.00000 0.00376 0.00333 2.07629 A11 2.08878 0.00051 0.00000 -0.00802 -0.00825 2.08053 A12 1.75332 0.00038 0.00000 0.02256 0.02236 1.77568 A13 2.00364 -0.00049 0.00000 -0.01688 -0.01707 1.98657 A14 1.66287 0.00017 0.00000 0.00681 0.00677 1.66965 A15 1.74953 -0.00039 0.00000 0.01162 0.01170 1.76123 A16 1.66287 0.00017 0.00000 0.00397 0.00390 1.66677 A17 1.74495 0.00014 0.00000 0.01415 0.01423 1.75917 A18 1.75690 -0.00015 0.00000 0.02275 0.02255 1.77945 A19 2.00491 -0.00063 0.00000 -0.01916 -0.01933 1.98559 A20 2.07171 0.00004 0.00000 0.00624 0.00584 2.07756 A21 2.08919 0.00049 0.00000 -0.00819 -0.00846 2.08073 A22 2.07096 -0.00027 0.00000 -0.00497 -0.00492 2.06604 A23 2.09983 0.00060 0.00000 0.00132 0.00065 2.10048 A24 2.07136 -0.00044 0.00000 -0.00584 -0.00579 2.06557 A25 1.75332 0.00038 0.00000 0.02256 0.02236 1.77568 A26 1.66287 0.00017 0.00000 0.00681 0.00677 1.66965 A27 1.74953 -0.00039 0.00000 0.01162 0.01170 1.76123 A28 2.07296 -0.00013 0.00000 0.00376 0.00333 2.07629 A29 2.08878 0.00051 0.00000 -0.00802 -0.00825 2.08053 A30 2.00364 -0.00049 0.00000 -0.01688 -0.01707 1.98657 D1 -2.90805 0.00023 0.00000 0.02830 0.02826 -2.87979 D2 0.54129 0.00073 0.00000 0.06397 0.06393 0.60522 D3 -0.29338 -0.00015 0.00000 -0.02106 -0.02096 -0.31434 D4 -3.12722 0.00034 0.00000 0.01461 0.01470 -3.11252 D5 1.59302 0.00011 0.00000 0.00802 0.00795 1.60097 D6 -1.24083 0.00060 0.00000 0.04369 0.04361 -1.19721 D7 -1.12377 -0.00078 0.00000 -0.02980 -0.02998 -1.15375 D8 3.05508 -0.00078 0.00000 -0.04042 -0.04051 3.01457 D9 1.02340 -0.00025 0.00000 -0.02689 -0.02686 0.99654 D10 3.12729 -0.00021 0.00000 -0.01366 -0.01371 3.11358 D11 1.02296 -0.00020 0.00000 -0.02429 -0.02424 0.99872 D12 -1.00872 0.00033 0.00000 -0.01076 -0.01059 -1.01931 D13 0.98004 -0.00073 0.00000 -0.01725 -0.01756 0.96248 D14 -1.12429 -0.00072 0.00000 -0.02788 -0.02810 -1.15239 D15 3.12721 -0.00019 0.00000 -0.01435 -0.01444 3.11277 D16 -0.54146 -0.00071 0.00000 -0.06650 -0.06643 -0.60789 D17 3.12832 -0.00034 0.00000 -0.01782 -0.01790 3.11042 D18 1.23888 -0.00031 0.00000 -0.04376 -0.04368 1.19520 D19 2.90795 -0.00024 0.00000 -0.03098 -0.03092 2.87702 D20 0.29454 0.00013 0.00000 0.01770 0.01760 0.31214 D21 -1.59489 0.00015 0.00000 -0.00823 -0.00818 -1.60307 D22 1.12377 0.00078 0.00000 0.02980 0.02998 1.15375 D23 -3.12729 0.00021 0.00000 0.01366 0.01371 -3.11358 D24 -0.98004 0.00073 0.00000 0.01725 0.01756 -0.96248 D25 -3.05508 0.00078 0.00000 0.04042 0.04051 -3.01457 D26 -1.02296 0.00020 0.00000 0.02429 0.02424 -0.99872 D27 1.12429 0.00072 0.00000 0.02788 0.02810 1.15239 D28 -1.02340 0.00025 0.00000 0.02689 0.02686 -0.99654 D29 1.00872 -0.00033 0.00000 0.01076 0.01059 1.01931 D30 -3.12721 0.00019 0.00000 0.01435 0.01444 -3.11277 D31 -1.59302 -0.00011 0.00000 -0.00802 -0.00795 -1.60097 D32 1.24083 -0.00060 0.00000 -0.04369 -0.04361 1.19721 D33 2.90805 -0.00023 0.00000 -0.02830 -0.02826 2.87979 D34 -0.54129 -0.00073 0.00000 -0.06397 -0.06393 -0.60522 D35 0.29338 0.00015 0.00000 0.02106 0.02096 0.31434 D36 3.12722 -0.00034 0.00000 -0.01461 -0.01470 3.11252 D37 -1.23888 0.00031 0.00000 0.04376 0.04368 -1.19520 D38 0.54146 0.00071 0.00000 0.06650 0.06643 0.60789 D39 -3.12832 0.00034 0.00000 0.01782 0.01790 -3.11042 D40 1.59489 -0.00015 0.00000 0.00823 0.00818 1.60307 D41 -2.90795 0.00024 0.00000 0.03098 0.03092 -2.87702 D42 -0.29454 -0.00013 0.00000 -0.01770 -0.01760 -0.31214 Item Value Threshold Converged? Maximum Force 0.003645 0.000450 NO RMS Force 0.000816 0.000300 NO Maximum Displacement 0.050906 0.001800 NO RMS Displacement 0.018657 0.001200 NO Predicted change in Energy=-7.330863D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422864 0.115452 0.664939 2 1 0 1.493488 1.185549 0.608834 3 1 0 2.376792 -0.381338 0.688795 4 6 0 0.345059 -0.454813 1.328634 5 1 0 0.400859 -1.495789 1.594245 6 6 0 -0.904689 0.148193 1.284520 7 1 0 -0.964443 1.220232 1.266011 8 1 0 -1.733492 -0.324666 1.781256 9 6 0 -1.422864 -0.115452 -0.664939 10 1 0 -1.493488 -1.185549 -0.608834 11 1 0 -2.376792 0.381338 -0.688795 12 6 0 -0.345059 0.454813 -1.328634 13 1 0 -0.400859 1.495789 -1.594245 14 6 0 0.904689 -0.148193 -1.284520 15 1 0 0.964443 -1.220232 -1.266011 16 1 0 1.733492 0.324666 -1.781256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073891 0.000000 3 H 1.075801 1.800487 0.000000 4 C 1.388293 2.127860 2.131368 0.000000 5 H 2.122310 3.058503 2.442571 1.075775 0.000000 6 C 2.408829 2.698872 3.376893 1.388320 2.122042 7 H 2.698344 2.544505 3.749941 2.127086 3.057541 8 H 3.376752 3.750830 4.253365 2.131239 2.441711 9 C 3.149613 3.438053 4.042361 2.686085 3.214842 10 H 3.438053 4.003354 4.160489 2.769117 2.922047 11 H 4.042361 4.160489 5.007594 3.489648 4.056011 12 C 2.686085 2.769117 3.489648 2.892188 3.592278 13 H 3.214842 2.922047 4.056011 3.592278 4.445082 14 C 2.034307 2.389632 2.472937 2.689940 3.218252 15 H 2.392231 3.095596 2.553378 2.775190 2.928245 16 H 2.474698 2.551716 2.648288 3.493816 4.060046 6 7 8 9 10 6 C 0.000000 7 H 1.073862 0.000000 8 H 1.075759 1.801007 0.000000 9 C 2.034307 2.392231 2.474698 0.000000 10 H 2.389632 3.095596 2.551716 1.073891 0.000000 11 H 2.472937 2.553378 2.648288 1.075801 1.800487 12 C 2.689940 2.775190 3.493816 1.388293 2.127860 13 H 3.218252 2.928245 4.060046 2.122310 3.058503 14 C 3.156210 3.445497 4.048472 2.408829 2.698872 15 H 3.445497 4.010934 4.167340 2.698344 2.544505 16 H 4.048472 4.167340 5.013293 3.376752 3.750830 11 12 13 14 15 11 H 0.000000 12 C 2.131368 0.000000 13 H 2.442571 1.075775 0.000000 14 C 3.376893 1.388320 2.122042 0.000000 15 H 3.749941 2.127086 3.057541 1.073862 0.000000 16 H 4.253365 2.131239 2.441711 1.075759 1.801007 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422864 0.115452 0.664939 2 1 0 1.493488 1.185549 0.608834 3 1 0 2.376792 -0.381338 0.688795 4 6 0 0.345059 -0.454813 1.328634 5 1 0 0.400859 -1.495789 1.594245 6 6 0 -0.904689 0.148193 1.284520 7 1 0 -0.964443 1.220232 1.266011 8 1 0 -1.733492 -0.324666 1.781256 9 6 0 -1.422864 -0.115452 -0.664939 10 1 0 -1.493488 -1.185549 -0.608834 11 1 0 -2.376792 0.381338 -0.688795 12 6 0 -0.345059 0.454813 -1.328634 13 1 0 -0.400859 1.495789 -1.594245 14 6 0 0.904689 -0.148193 -1.284520 15 1 0 0.964443 -1.220232 -1.266011 16 1 0 1.733492 0.324666 -1.781256 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6014494 3.9940125 2.4595730 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.4617196251 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.90D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000303 0.000002 0.000072 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619221312 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817911 0.000778478 -0.001343996 2 1 0.000016210 0.000134071 0.000992328 3 1 -0.000109039 -0.000367399 -0.000347185 4 6 -0.000112715 0.000934699 -0.000736854 5 1 0.000042303 0.000051212 -0.000050478 6 6 -0.000765417 0.000875736 -0.001019454 7 1 0.000281188 0.000145226 0.000680029 8 1 -0.000161609 -0.000334570 -0.000429636 9 6 -0.000817911 -0.000778478 0.001343996 10 1 -0.000016210 -0.000134071 -0.000992328 11 1 0.000109039 0.000367399 0.000347185 12 6 0.000112715 -0.000934699 0.000736854 13 1 -0.000042303 -0.000051212 0.000050478 14 6 0.000765417 -0.000875736 0.001019454 15 1 -0.000281188 -0.000145226 -0.000680029 16 1 0.000161609 0.000334570 0.000429636 ------------------------------------------------------------------- Cartesian Forces: Max 0.001343996 RMS 0.000614589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001117922 RMS 0.000419576 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07746 0.01123 0.01170 0.01517 0.01563 Eigenvalues --- 0.01933 0.02153 0.03394 0.03718 0.03721 Eigenvalues --- 0.04014 0.04520 0.05379 0.05763 0.05946 Eigenvalues --- 0.06152 0.06333 0.06556 0.06653 0.06913 Eigenvalues --- 0.07155 0.07665 0.11866 0.13755 0.13765 Eigenvalues --- 0.15071 0.16547 0.16908 0.33982 0.39001 Eigenvalues --- 0.39040 0.39615 0.39727 0.39804 0.39856 Eigenvalues --- 0.40273 0.40304 0.40489 0.40508 0.45024 Eigenvalues --- 0.48078 0.53355 Eigenvectors required to have negative eigenvalues: R4 R9 D17 D39 R12 1 -0.54809 0.54809 -0.16811 -0.16811 -0.16407 R3 R14 R6 D42 D20 1 0.16407 0.15876 -0.15876 -0.14985 -0.14985 RFO step: Lambda0=0.000000000D+00 Lambda=-2.60539549D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00976615 RMS(Int)= 0.00008062 Iteration 2 RMS(Cart)= 0.00007852 RMS(Int)= 0.00002884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002884 ClnCor: largest displacement from symmetrization is 6.12D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02936 0.00008 0.00000 0.00094 0.00094 2.03030 R2 2.03297 0.00007 0.00000 0.00018 0.00018 2.03314 R3 2.62349 0.00012 0.00000 0.00049 0.00049 2.62399 R4 3.84428 -0.00094 0.00000 -0.02172 -0.02172 3.82257 R5 2.03292 -0.00006 0.00000 0.00033 0.00033 2.03325 R6 2.62355 0.00039 0.00000 0.00106 0.00106 2.62461 R7 2.02931 0.00012 0.00000 0.00096 0.00096 2.03027 R8 2.03289 0.00007 0.00000 0.00031 0.00031 2.03320 R9 3.84428 -0.00094 0.00000 -0.02172 -0.02172 3.82257 R10 2.02936 0.00008 0.00000 0.00094 0.00094 2.03030 R11 2.03297 0.00007 0.00000 0.00018 0.00018 2.03314 R12 2.62349 0.00012 0.00000 0.00049 0.00049 2.62399 R13 2.03292 -0.00006 0.00000 0.00033 0.00033 2.03325 R14 2.62355 0.00039 0.00000 0.00106 0.00106 2.62461 R15 2.02931 0.00012 0.00000 0.00096 0.00096 2.03027 R16 2.03289 0.00007 0.00000 0.00031 0.00031 2.03320 A1 1.98559 0.00005 0.00000 -0.00065 -0.00072 1.98486 A2 2.07756 -0.00050 0.00000 -0.00641 -0.00650 2.07106 A3 1.66677 0.00112 0.00000 0.02355 0.02358 1.69035 A4 2.08073 0.00038 0.00000 -0.00324 -0.00327 2.07745 A5 1.75917 -0.00026 0.00000 -0.00282 -0.00283 1.75635 A6 1.77945 -0.00069 0.00000 -0.00119 -0.00119 1.77825 A7 2.06604 -0.00032 0.00000 -0.00660 -0.00663 2.05941 A8 2.10048 0.00067 0.00000 0.00869 0.00865 2.10913 A9 2.06557 -0.00031 0.00000 -0.00683 -0.00686 2.05871 A10 2.07629 -0.00042 0.00000 -0.00253 -0.00262 2.07368 A11 2.08053 0.00033 0.00000 -0.00422 -0.00424 2.07629 A12 1.77568 -0.00021 0.00000 0.00136 0.00136 1.77704 A13 1.98657 0.00004 0.00000 -0.00090 -0.00091 1.98567 A14 1.66965 0.00095 0.00000 0.01856 0.01856 1.68820 A15 1.76123 -0.00065 0.00000 -0.00543 -0.00543 1.75580 A16 1.66677 0.00112 0.00000 0.02355 0.02358 1.69035 A17 1.75917 -0.00026 0.00000 -0.00282 -0.00283 1.75635 A18 1.77945 -0.00069 0.00000 -0.00119 -0.00119 1.77825 A19 1.98559 0.00005 0.00000 -0.00065 -0.00072 1.98486 A20 2.07756 -0.00050 0.00000 -0.00641 -0.00650 2.07106 A21 2.08073 0.00038 0.00000 -0.00324 -0.00327 2.07745 A22 2.06604 -0.00032 0.00000 -0.00660 -0.00663 2.05941 A23 2.10048 0.00067 0.00000 0.00869 0.00865 2.10913 A24 2.06557 -0.00031 0.00000 -0.00683 -0.00686 2.05871 A25 1.77568 -0.00021 0.00000 0.00136 0.00136 1.77704 A26 1.66965 0.00095 0.00000 0.01856 0.01856 1.68820 A27 1.76123 -0.00065 0.00000 -0.00543 -0.00543 1.75580 A28 2.07629 -0.00042 0.00000 -0.00253 -0.00262 2.07368 A29 2.08053 0.00033 0.00000 -0.00422 -0.00424 2.07629 A30 1.98657 0.00004 0.00000 -0.00090 -0.00091 1.98567 D1 -2.87979 0.00037 0.00000 0.01321 0.01318 -2.86661 D2 0.60522 0.00028 0.00000 0.03000 0.02996 0.63518 D3 -0.31434 0.00026 0.00000 -0.00635 -0.00633 -0.32067 D4 -3.11252 0.00017 0.00000 0.01044 0.01045 -3.10207 D5 1.60097 -0.00036 0.00000 -0.01197 -0.01196 1.58901 D6 -1.19721 -0.00045 0.00000 0.00482 0.00482 -1.19239 D7 -1.15375 -0.00002 0.00000 -0.00980 -0.00980 -1.16355 D8 3.01457 0.00018 0.00000 -0.01310 -0.01314 3.00143 D9 0.99654 0.00002 0.00000 -0.01592 -0.01592 0.98062 D10 3.11358 -0.00031 0.00000 -0.01463 -0.01462 3.09896 D11 0.99872 -0.00011 0.00000 -0.01792 -0.01796 0.98076 D12 -1.01931 -0.00027 0.00000 -0.02074 -0.02075 -1.04006 D13 0.96248 -0.00038 0.00000 -0.00961 -0.00958 0.95290 D14 -1.15239 -0.00018 0.00000 -0.01291 -0.01291 -1.16530 D15 3.11277 -0.00034 0.00000 -0.01573 -0.01570 3.09706 D16 -0.60789 -0.00016 0.00000 -0.02556 -0.02555 -0.63344 D17 3.11042 -0.00009 0.00000 -0.01094 -0.01094 3.09947 D18 1.19520 0.00070 0.00000 -0.00343 -0.00345 1.19175 D19 2.87702 -0.00024 0.00000 -0.00882 -0.00882 2.86821 D20 0.31214 -0.00017 0.00000 0.00580 0.00579 0.31793 D21 -1.60307 0.00062 0.00000 0.01330 0.01328 -1.58979 D22 1.15375 0.00002 0.00000 0.00980 0.00980 1.16355 D23 -3.11358 0.00031 0.00000 0.01463 0.01462 -3.09896 D24 -0.96248 0.00038 0.00000 0.00961 0.00958 -0.95290 D25 -3.01457 -0.00018 0.00000 0.01310 0.01314 -3.00143 D26 -0.99872 0.00011 0.00000 0.01792 0.01796 -0.98076 D27 1.15239 0.00018 0.00000 0.01291 0.01291 1.16530 D28 -0.99654 -0.00002 0.00000 0.01592 0.01592 -0.98062 D29 1.01931 0.00027 0.00000 0.02074 0.02075 1.04006 D30 -3.11277 0.00034 0.00000 0.01573 0.01570 -3.09706 D31 -1.60097 0.00036 0.00000 0.01197 0.01196 -1.58901 D32 1.19721 0.00045 0.00000 -0.00482 -0.00482 1.19239 D33 2.87979 -0.00037 0.00000 -0.01321 -0.01318 2.86661 D34 -0.60522 -0.00028 0.00000 -0.03000 -0.02996 -0.63518 D35 0.31434 -0.00026 0.00000 0.00635 0.00633 0.32067 D36 3.11252 -0.00017 0.00000 -0.01044 -0.01045 3.10207 D37 -1.19520 -0.00070 0.00000 0.00343 0.00345 -1.19175 D38 0.60789 0.00016 0.00000 0.02556 0.02555 0.63344 D39 -3.11042 0.00009 0.00000 0.01094 0.01094 -3.09947 D40 1.60307 -0.00062 0.00000 -0.01330 -0.01328 1.58979 D41 -2.87702 0.00024 0.00000 0.00882 0.00882 -2.86821 D42 -0.31214 0.00017 0.00000 -0.00580 -0.00579 -0.31793 Item Value Threshold Converged? Maximum Force 0.001118 0.000450 NO RMS Force 0.000420 0.000300 NO Maximum Displacement 0.025456 0.001800 NO RMS Displacement 0.009748 0.001200 NO Predicted change in Energy=-1.319754D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425831 0.119932 0.657743 2 1 0 1.506959 1.190542 0.618737 3 1 0 2.375283 -0.385505 0.682703 4 6 0 0.345468 -0.442284 1.324686 5 1 0 0.399107 -1.485146 1.583978 6 6 0 -0.908290 0.153499 1.278534 7 1 0 -0.972149 1.225968 1.275626 8 1 0 -1.732812 -0.328695 1.773770 9 6 0 -1.425831 -0.119932 -0.657743 10 1 0 -1.506959 -1.190542 -0.618737 11 1 0 -2.375283 0.385505 -0.682703 12 6 0 -0.345468 0.442284 -1.324686 13 1 0 -0.399107 1.485146 -1.583978 14 6 0 0.908290 -0.153499 -1.278534 15 1 0 0.972149 -1.225968 -1.275626 16 1 0 1.732812 0.328695 -1.773770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074388 0.000000 3 H 1.075894 1.800556 0.000000 4 C 1.388555 2.124510 2.129675 0.000000 5 H 2.118572 3.052594 2.434498 1.075951 0.000000 6 C 2.415498 2.710021 3.380443 1.388884 2.118429 7 H 2.712085 2.564904 3.762141 2.126402 3.053778 8 H 3.379912 3.760092 4.250894 2.129278 2.432792 9 C 3.149606 3.456588 4.039282 2.677954 3.196799 10 H 3.456588 4.035419 4.172965 2.787162 2.927769 11 H 4.039282 4.172965 5.002666 3.480996 4.041586 12 C 2.677954 2.787162 3.480996 2.877330 3.567871 13 H 3.196799 2.927769 4.041586 3.567871 4.415396 14 C 2.022815 2.400935 2.460151 2.678978 3.197894 15 H 2.398998 3.116754 2.551513 2.787205 2.927949 16 H 2.459689 2.553014 2.637633 3.481316 4.042679 6 7 8 9 10 6 C 0.000000 7 H 1.074372 0.000000 8 H 1.075921 1.801037 0.000000 9 C 2.022815 2.398998 2.459689 0.000000 10 H 2.400935 3.116754 2.553014 1.074388 0.000000 11 H 2.460151 2.551513 2.637633 1.075894 1.800556 12 C 2.678978 2.787205 3.481316 1.388555 2.124510 13 H 3.197894 2.927949 4.042679 2.118572 3.052594 14 C 3.151636 3.458715 4.040132 2.415498 2.710021 15 H 3.458715 4.037471 4.173814 2.712085 2.564904 16 H 4.040132 4.173814 5.002773 3.379912 3.760092 11 12 13 14 15 11 H 0.000000 12 C 2.129675 0.000000 13 H 2.434498 1.075951 0.000000 14 C 3.380443 1.388884 2.118429 0.000000 15 H 3.762141 2.126402 3.053778 1.074372 0.000000 16 H 4.250894 2.129278 2.432792 1.075921 1.801037 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425831 0.119932 0.657743 2 1 0 1.506959 1.190542 0.618737 3 1 0 2.375283 -0.385505 0.682703 4 6 0 0.345468 -0.442284 1.324686 5 1 0 0.399107 -1.485146 1.583978 6 6 0 -0.908290 0.153499 1.278534 7 1 0 -0.972149 1.225968 1.275626 8 1 0 -1.732812 -0.328695 1.773770 9 6 0 -1.425831 -0.119932 -0.657743 10 1 0 -1.506959 -1.190542 -0.618737 11 1 0 -2.375283 0.385505 -0.682703 12 6 0 -0.345468 0.442284 -1.324686 13 1 0 -0.399107 1.485146 -1.583978 14 6 0 0.908290 -0.153499 -1.278534 15 1 0 0.972149 -1.225968 -1.275626 16 1 0 1.732812 0.328695 -1.773770 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5837772 4.0300867 2.4669237 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6566509163 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.97D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001737 -0.000179 -0.000400 Ang= 0.21 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619280152 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009638 0.001027645 0.000291293 2 1 -0.000052682 0.000063368 -0.000932493 3 1 -0.000062000 -0.000231378 -0.000095223 4 6 -0.000251259 -0.002297535 0.000094343 5 1 0.000043015 -0.000104274 0.000141237 6 6 0.000257354 0.000551591 -0.000134068 7 1 -0.000207657 0.000027131 -0.000631215 8 1 -0.000020716 -0.000088228 -0.000049518 9 6 -0.000009638 -0.001027645 -0.000291293 10 1 0.000052682 -0.000063368 0.000932493 11 1 0.000062000 0.000231378 0.000095223 12 6 0.000251259 0.002297535 -0.000094343 13 1 -0.000043015 0.000104274 -0.000141237 14 6 -0.000257354 -0.000551591 0.000134068 15 1 0.000207657 -0.000027131 0.000631215 16 1 0.000020716 0.000088228 0.000049518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002297535 RMS 0.000588379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000744368 RMS 0.000331644 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.07737 0.00611 0.01170 0.01516 0.01589 Eigenvalues --- 0.01863 0.02149 0.03394 0.03713 0.03737 Eigenvalues --- 0.04004 0.04487 0.05379 0.05752 0.06129 Eigenvalues --- 0.06170 0.06334 0.06552 0.06659 0.06911 Eigenvalues --- 0.07668 0.08183 0.12319 0.13695 0.13701 Eigenvalues --- 0.15121 0.16601 0.16891 0.33990 0.38999 Eigenvalues --- 0.39046 0.39615 0.39727 0.39811 0.39856 Eigenvalues --- 0.40273 0.40304 0.40489 0.40508 0.45011 Eigenvalues --- 0.48085 0.53384 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D17 R12 1 0.54836 -0.54836 -0.16783 -0.16783 -0.16397 R3 R6 R14 D42 D20 1 0.16397 -0.15886 0.15886 -0.14940 -0.14940 RFO step: Lambda0=0.000000000D+00 Lambda=-9.60381087D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00581292 RMS(Int)= 0.00001552 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000609 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000609 ClnCor: largest displacement from symmetrization is 8.48D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03030 0.00009 0.00000 -0.00018 -0.00018 2.03012 R2 2.03314 0.00005 0.00000 0.00057 0.00057 2.03371 R3 2.62399 0.00063 0.00000 0.00245 0.00245 2.62644 R4 3.82257 -0.00074 0.00000 -0.01705 -0.01705 3.80552 R5 2.03325 0.00014 0.00000 -0.00004 -0.00004 2.03321 R6 2.62461 0.00029 0.00000 0.00152 0.00152 2.62613 R7 2.03027 0.00004 0.00000 -0.00024 -0.00024 2.03003 R8 2.03320 0.00003 0.00000 0.00042 0.00042 2.03361 R9 3.82257 -0.00074 0.00000 -0.01705 -0.01705 3.80552 R10 2.03030 0.00009 0.00000 -0.00018 -0.00018 2.03012 R11 2.03314 0.00005 0.00000 0.00057 0.00057 2.03371 R12 2.62399 0.00063 0.00000 0.00245 0.00245 2.62644 R13 2.03325 0.00014 0.00000 -0.00004 -0.00004 2.03321 R14 2.62461 0.00029 0.00000 0.00152 0.00152 2.62613 R15 2.03027 0.00004 0.00000 -0.00024 -0.00024 2.03003 R16 2.03320 0.00003 0.00000 0.00042 0.00042 2.03361 A1 1.98486 0.00009 0.00000 0.00003 0.00001 1.98488 A2 2.07106 0.00061 0.00000 0.00709 0.00709 2.07815 A3 1.69035 -0.00074 0.00000 -0.00893 -0.00893 1.68141 A4 2.07745 -0.00037 0.00000 -0.00380 -0.00380 2.07366 A5 1.75635 0.00002 0.00000 -0.00063 -0.00063 1.75572 A6 1.77825 0.00015 0.00000 0.00350 0.00351 1.78176 A7 2.05941 0.00034 0.00000 0.00244 0.00245 2.06186 A8 2.10913 -0.00068 0.00000 -0.00595 -0.00596 2.10317 A9 2.05871 0.00034 0.00000 0.00312 0.00312 2.06183 A10 2.07368 0.00039 0.00000 0.00354 0.00354 2.07721 A11 2.07629 -0.00028 0.00000 -0.00293 -0.00293 2.07336 A12 1.77704 0.00026 0.00000 0.00447 0.00448 1.78152 A13 1.98567 0.00008 0.00000 -0.00031 -0.00031 1.98535 A14 1.68820 -0.00058 0.00000 -0.00537 -0.00538 1.68282 A15 1.75580 -0.00003 0.00000 0.00018 0.00017 1.75597 A16 1.69035 -0.00074 0.00000 -0.00893 -0.00893 1.68141 A17 1.75635 0.00002 0.00000 -0.00063 -0.00063 1.75572 A18 1.77825 0.00015 0.00000 0.00350 0.00351 1.78176 A19 1.98486 0.00009 0.00000 0.00003 0.00001 1.98488 A20 2.07106 0.00061 0.00000 0.00709 0.00709 2.07815 A21 2.07745 -0.00037 0.00000 -0.00380 -0.00380 2.07366 A22 2.05941 0.00034 0.00000 0.00244 0.00245 2.06186 A23 2.10913 -0.00068 0.00000 -0.00595 -0.00596 2.10317 A24 2.05871 0.00034 0.00000 0.00312 0.00312 2.06183 A25 1.77704 0.00026 0.00000 0.00447 0.00448 1.78152 A26 1.68820 -0.00058 0.00000 -0.00537 -0.00538 1.68282 A27 1.75580 -0.00003 0.00000 0.00018 0.00017 1.75597 A28 2.07368 0.00039 0.00000 0.00354 0.00354 2.07721 A29 2.07629 -0.00028 0.00000 -0.00293 -0.00293 2.07336 A30 1.98567 0.00008 0.00000 -0.00031 -0.00031 1.98535 D1 -2.86661 -0.00037 0.00000 -0.00108 -0.00108 -2.86769 D2 0.63518 -0.00046 0.00000 -0.00056 -0.00057 0.63461 D3 -0.32067 0.00024 0.00000 0.00490 0.00490 -0.31577 D4 -3.10207 0.00016 0.00000 0.00542 0.00541 -3.09665 D5 1.58901 0.00020 0.00000 0.00486 0.00486 1.59386 D6 -1.19239 0.00012 0.00000 0.00538 0.00537 -1.18702 D7 -1.16355 0.00013 0.00000 -0.00228 -0.00228 -1.16583 D8 3.00143 -0.00017 0.00000 -0.00550 -0.00549 2.99595 D9 0.98062 -0.00009 0.00000 -0.00379 -0.00378 0.97684 D10 3.09896 0.00023 0.00000 0.00021 0.00020 3.09917 D11 0.98076 -0.00007 0.00000 -0.00300 -0.00300 0.97776 D12 -1.04006 0.00001 0.00000 -0.00129 -0.00130 -1.04135 D13 0.95290 0.00058 0.00000 0.00330 0.00329 0.95619 D14 -1.16530 0.00028 0.00000 0.00008 0.00008 -1.16522 D15 3.09706 0.00036 0.00000 0.00179 0.00179 3.09885 D16 -0.63344 0.00033 0.00000 -0.00250 -0.00250 -0.63594 D17 3.09947 -0.00005 0.00000 -0.00293 -0.00293 3.09655 D18 1.19175 -0.00006 0.00000 -0.00487 -0.00486 1.18689 D19 2.86821 0.00025 0.00000 -0.00184 -0.00185 2.86636 D20 0.31793 -0.00013 0.00000 -0.00228 -0.00228 0.31566 D21 -1.58979 -0.00015 0.00000 -0.00422 -0.00421 -1.59400 D22 1.16355 -0.00013 0.00000 0.00228 0.00228 1.16583 D23 -3.09896 -0.00023 0.00000 -0.00021 -0.00020 -3.09917 D24 -0.95290 -0.00058 0.00000 -0.00330 -0.00329 -0.95619 D25 -3.00143 0.00017 0.00000 0.00550 0.00549 -2.99595 D26 -0.98076 0.00007 0.00000 0.00300 0.00300 -0.97776 D27 1.16530 -0.00028 0.00000 -0.00008 -0.00008 1.16522 D28 -0.98062 0.00009 0.00000 0.00379 0.00378 -0.97684 D29 1.04006 -0.00001 0.00000 0.00129 0.00130 1.04135 D30 -3.09706 -0.00036 0.00000 -0.00179 -0.00179 -3.09885 D31 -1.58901 -0.00020 0.00000 -0.00486 -0.00486 -1.59386 D32 1.19239 -0.00012 0.00000 -0.00538 -0.00537 1.18702 D33 2.86661 0.00037 0.00000 0.00108 0.00108 2.86769 D34 -0.63518 0.00046 0.00000 0.00056 0.00057 -0.63461 D35 0.32067 -0.00024 0.00000 -0.00490 -0.00490 0.31577 D36 3.10207 -0.00016 0.00000 -0.00542 -0.00541 3.09665 D37 -1.19175 0.00006 0.00000 0.00487 0.00486 -1.18689 D38 0.63344 -0.00033 0.00000 0.00250 0.00250 0.63594 D39 -3.09947 0.00005 0.00000 0.00293 0.00293 -3.09655 D40 1.58979 0.00015 0.00000 0.00422 0.00421 1.59400 D41 -2.86821 -0.00025 0.00000 0.00184 0.00185 -2.86636 D42 -0.31793 0.00013 0.00000 0.00228 0.00228 -0.31566 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000332 0.000300 NO Maximum Displacement 0.021798 0.001800 NO RMS Displacement 0.005815 0.001200 NO Predicted change in Energy=-4.810832D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423680 0.118138 0.654645 2 1 0 1.506691 1.188165 0.607202 3 1 0 2.372518 -0.389141 0.678545 4 6 0 0.345227 -0.446433 1.325379 5 1 0 0.400652 -1.488077 1.589057 6 6 0 -0.908611 0.150585 1.273532 7 1 0 -0.975364 1.222738 1.267367 8 1 0 -1.733463 -0.332226 1.768098 9 6 0 -1.423680 -0.118138 -0.654645 10 1 0 -1.506691 -1.188165 -0.607202 11 1 0 -2.372518 0.389141 -0.678545 12 6 0 -0.345227 0.446433 -1.325379 13 1 0 -0.400652 1.488077 -1.589057 14 6 0 0.908611 -0.150585 -1.273532 15 1 0 0.975364 -1.222738 -1.267367 16 1 0 1.733463 0.332226 -1.768098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074291 0.000000 3 H 1.076195 1.800733 0.000000 4 C 1.389851 2.129950 2.128752 0.000000 5 H 2.121235 3.057717 2.434121 1.075928 0.000000 6 C 2.413225 2.711872 3.378035 1.389686 2.121071 7 H 2.711269 2.568581 3.762071 2.129191 3.057028 8 H 3.377892 3.762694 4.248464 2.128378 2.433618 9 C 3.142853 3.447573 4.032612 2.675314 3.199862 10 H 3.447573 4.025195 4.164114 2.777524 2.924288 11 H 4.032612 4.164114 4.996277 3.478510 4.044309 12 C 2.675314 2.777524 3.478510 2.881051 3.576675 13 H 3.199862 2.924288 4.044309 3.576675 4.427188 14 C 2.013795 2.384767 2.451639 2.675680 3.200206 15 H 2.386014 3.099802 2.536434 2.778858 2.925723 16 H 2.451832 2.534977 2.629605 3.478952 4.044796 6 7 8 9 10 6 C 0.000000 7 H 1.074246 0.000000 8 H 1.076143 1.800933 0.000000 9 C 2.013795 2.386014 2.451832 0.000000 10 H 2.384767 3.099802 2.534977 1.074291 0.000000 11 H 2.451639 2.536434 2.629605 1.076195 1.800733 12 C 2.675680 2.778858 3.478952 1.389851 2.129950 13 H 3.200206 2.925723 4.044796 2.121235 3.057717 14 C 3.143331 3.448411 4.032996 2.413225 2.711872 15 H 3.448411 4.026234 4.164709 2.711269 2.568581 16 H 4.032996 4.164709 4.996574 3.377892 3.762694 11 12 13 14 15 11 H 0.000000 12 C 2.128752 0.000000 13 H 2.434121 1.075928 0.000000 14 C 3.378035 1.389686 2.121071 0.000000 15 H 3.762071 2.129191 3.057028 1.074246 0.000000 16 H 4.248464 2.128378 2.433618 1.076143 1.800933 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423680 0.118138 0.654645 2 1 0 1.506691 1.188165 0.607202 3 1 0 2.372518 -0.389141 0.678545 4 6 0 0.345227 -0.446433 1.325379 5 1 0 0.400652 -1.488077 1.589057 6 6 0 -0.908611 0.150585 1.273532 7 1 0 -0.975364 1.222738 1.267367 8 1 0 -1.733463 -0.332226 1.768098 9 6 0 -1.423680 -0.118138 -0.654645 10 1 0 -1.506691 -1.188165 -0.607202 11 1 0 -2.372518 0.389141 -0.678545 12 6 0 -0.345227 0.446433 -1.325379 13 1 0 -0.400652 1.488077 -1.589057 14 6 0 0.908611 -0.150585 -1.273532 15 1 0 0.975364 -1.222738 -1.267367 16 1 0 1.733463 0.332226 -1.768098 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905092 4.0431355 2.4730790 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.8337377342 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.01D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000595 0.000111 0.000065 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619300466 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000465951 0.000018425 0.000417904 2 1 -0.000269745 -0.000009842 0.000350199 3 1 0.000053697 0.000161045 0.000002479 4 6 -0.000079265 0.000282751 -0.000934299 5 1 0.000020478 0.000055205 -0.000007987 6 6 -0.000135662 0.000121244 0.000659843 7 1 0.000276881 0.000013772 0.000071987 8 1 -0.000105123 0.000183452 0.000020511 9 6 -0.000465951 -0.000018425 -0.000417904 10 1 0.000269745 0.000009842 -0.000350199 11 1 -0.000053697 -0.000161045 -0.000002479 12 6 0.000079265 -0.000282751 0.000934299 13 1 -0.000020478 -0.000055205 0.000007987 14 6 0.000135662 -0.000121244 -0.000659843 15 1 -0.000276881 -0.000013772 -0.000071987 16 1 0.000105123 -0.000183452 -0.000020511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000934299 RMS 0.000301023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000377622 RMS 0.000166387 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.07737 0.01170 0.01209 0.01516 0.01554 Eigenvalues --- 0.01970 0.02149 0.03390 0.03713 0.03747 Eigenvalues --- 0.04006 0.04491 0.05377 0.05753 0.06131 Eigenvalues --- 0.06202 0.06332 0.06552 0.06655 0.06908 Eigenvalues --- 0.07665 0.09420 0.12832 0.13679 0.13691 Eigenvalues --- 0.15374 0.16850 0.17383 0.33973 0.38998 Eigenvalues --- 0.39061 0.39615 0.39727 0.39835 0.39856 Eigenvalues --- 0.40274 0.40304 0.40489 0.40508 0.45019 Eigenvalues --- 0.48160 0.53419 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D17 R12 1 0.54855 -0.54855 -0.16766 -0.16766 -0.16408 R3 R6 R14 D42 D20 1 0.16408 -0.15896 0.15896 -0.14919 -0.14919 RFO step: Lambda0=0.000000000D+00 Lambda=-3.92675534D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00362022 RMS(Int)= 0.00000816 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 ClnCor: largest displacement from symmetrization is 4.24D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03012 -0.00005 0.00000 -0.00007 -0.00007 2.03004 R2 2.03371 -0.00003 0.00000 -0.00039 -0.00039 2.03332 R3 2.62644 -0.00022 0.00000 -0.00128 -0.00128 2.62515 R4 3.80552 0.00036 0.00000 0.01548 0.01548 3.82100 R5 2.03321 -0.00005 0.00000 -0.00008 -0.00008 2.03313 R6 2.62613 0.00001 0.00000 -0.00096 -0.00096 2.62517 R7 2.03003 0.00000 0.00000 -0.00004 -0.00004 2.02999 R8 2.03361 0.00001 0.00000 -0.00033 -0.00033 2.03329 R9 3.80552 0.00036 0.00000 0.01548 0.01548 3.82100 R10 2.03012 -0.00005 0.00000 -0.00007 -0.00007 2.03004 R11 2.03371 -0.00003 0.00000 -0.00039 -0.00039 2.03332 R12 2.62644 -0.00022 0.00000 -0.00128 -0.00128 2.62515 R13 2.03321 -0.00005 0.00000 -0.00008 -0.00008 2.03313 R14 2.62613 0.00001 0.00000 -0.00096 -0.00096 2.62517 R15 2.03003 0.00000 0.00000 -0.00004 -0.00004 2.02999 R16 2.03361 0.00001 0.00000 -0.00033 -0.00033 2.03329 A1 1.98488 0.00002 0.00000 0.00127 0.00127 1.98615 A2 2.07815 -0.00028 0.00000 -0.00291 -0.00292 2.07523 A3 1.68141 0.00038 0.00000 0.00049 0.00048 1.68189 A4 2.07366 0.00019 0.00000 0.00361 0.00361 2.07726 A5 1.75572 -0.00001 0.00000 -0.00078 -0.00078 1.75494 A6 1.78176 -0.00023 0.00000 -0.00318 -0.00318 1.77858 A7 2.06186 -0.00014 0.00000 0.00051 0.00051 2.06237 A8 2.10317 0.00032 0.00000 0.00092 0.00091 2.10408 A9 2.06183 -0.00011 0.00000 0.00030 0.00030 2.06213 A10 2.07721 -0.00020 0.00000 -0.00181 -0.00182 2.07540 A11 2.07336 0.00019 0.00000 0.00353 0.00353 2.07689 A12 1.78152 -0.00020 0.00000 -0.00348 -0.00348 1.77804 A13 1.98535 -0.00002 0.00000 0.00123 0.00123 1.98658 A14 1.68282 0.00029 0.00000 -0.00071 -0.00071 1.68211 A15 1.75597 -0.00005 0.00000 -0.00105 -0.00104 1.75493 A16 1.68141 0.00038 0.00000 0.00049 0.00048 1.68189 A17 1.75572 -0.00001 0.00000 -0.00078 -0.00078 1.75494 A18 1.78176 -0.00023 0.00000 -0.00318 -0.00318 1.77858 A19 1.98488 0.00002 0.00000 0.00127 0.00127 1.98615 A20 2.07815 -0.00028 0.00000 -0.00291 -0.00292 2.07523 A21 2.07366 0.00019 0.00000 0.00361 0.00361 2.07726 A22 2.06186 -0.00014 0.00000 0.00051 0.00051 2.06237 A23 2.10317 0.00032 0.00000 0.00092 0.00091 2.10408 A24 2.06183 -0.00011 0.00000 0.00030 0.00030 2.06213 A25 1.78152 -0.00020 0.00000 -0.00348 -0.00348 1.77804 A26 1.68282 0.00029 0.00000 -0.00071 -0.00071 1.68211 A27 1.75597 -0.00005 0.00000 -0.00105 -0.00104 1.75493 A28 2.07721 -0.00020 0.00000 -0.00181 -0.00182 2.07540 A29 2.07336 0.00019 0.00000 0.00353 0.00353 2.07689 A30 1.98535 -0.00002 0.00000 0.00123 0.00123 1.98658 D1 -2.86769 0.00014 0.00000 -0.00332 -0.00332 -2.87101 D2 0.63461 -0.00005 0.00000 -0.00869 -0.00869 0.62592 D3 -0.31577 0.00001 0.00000 0.00068 0.00068 -0.31509 D4 -3.09665 -0.00017 0.00000 -0.00469 -0.00469 -3.10134 D5 1.59386 -0.00007 0.00000 -0.00085 -0.00085 1.59301 D6 -1.18702 -0.00026 0.00000 -0.00621 -0.00622 -1.19324 D7 -1.16583 0.00005 0.00000 0.00549 0.00548 -1.16034 D8 2.99595 0.00022 0.00000 0.00854 0.00854 3.00448 D9 0.97684 0.00017 0.00000 0.00767 0.00767 0.98451 D10 3.09917 -0.00006 0.00000 0.00421 0.00420 3.10337 D11 0.97776 0.00011 0.00000 0.00726 0.00726 0.98501 D12 -1.04135 0.00006 0.00000 0.00639 0.00639 -1.03497 D13 0.95619 -0.00018 0.00000 0.00173 0.00173 0.95792 D14 -1.16522 -0.00001 0.00000 0.00478 0.00478 -1.16044 D15 3.09885 -0.00006 0.00000 0.00391 0.00391 3.10276 D16 -0.63594 0.00012 0.00000 0.00975 0.00975 -0.62619 D17 3.09655 0.00016 0.00000 0.00398 0.00398 3.10052 D18 1.18689 0.00028 0.00000 0.00606 0.00606 1.19295 D19 2.86636 -0.00006 0.00000 0.00434 0.00434 2.87070 D20 0.31566 -0.00002 0.00000 -0.00143 -0.00143 0.31423 D21 -1.59400 0.00009 0.00000 0.00065 0.00066 -1.59335 D22 1.16583 -0.00005 0.00000 -0.00549 -0.00548 1.16034 D23 -3.09917 0.00006 0.00000 -0.00421 -0.00420 -3.10337 D24 -0.95619 0.00018 0.00000 -0.00173 -0.00173 -0.95792 D25 -2.99595 -0.00022 0.00000 -0.00854 -0.00854 -3.00448 D26 -0.97776 -0.00011 0.00000 -0.00726 -0.00726 -0.98501 D27 1.16522 0.00001 0.00000 -0.00478 -0.00478 1.16044 D28 -0.97684 -0.00017 0.00000 -0.00767 -0.00767 -0.98451 D29 1.04135 -0.00006 0.00000 -0.00639 -0.00639 1.03497 D30 -3.09885 0.00006 0.00000 -0.00391 -0.00391 -3.10276 D31 -1.59386 0.00007 0.00000 0.00085 0.00085 -1.59301 D32 1.18702 0.00026 0.00000 0.00621 0.00622 1.19324 D33 2.86769 -0.00014 0.00000 0.00332 0.00332 2.87101 D34 -0.63461 0.00005 0.00000 0.00869 0.00869 -0.62592 D35 0.31577 -0.00001 0.00000 -0.00068 -0.00068 0.31509 D36 3.09665 0.00017 0.00000 0.00469 0.00469 3.10134 D37 -1.18689 -0.00028 0.00000 -0.00606 -0.00606 -1.19295 D38 0.63594 -0.00012 0.00000 -0.00975 -0.00975 0.62619 D39 -3.09655 -0.00016 0.00000 -0.00398 -0.00398 -3.10052 D40 1.59400 -0.00009 0.00000 -0.00065 -0.00066 1.59335 D41 -2.86636 0.00006 0.00000 -0.00434 -0.00434 -2.87070 D42 -0.31566 0.00002 0.00000 0.00143 0.00143 -0.31423 Item Value Threshold Converged? Maximum Force 0.000378 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.009675 0.001800 NO RMS Displacement 0.003621 0.001200 NO Predicted change in Energy=-1.966863D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424511 0.118898 0.658343 2 1 0 1.502839 1.189297 0.612231 3 1 0 2.374734 -0.385406 0.680712 4 6 0 0.345297 -0.447225 1.325127 5 1 0 0.400092 -1.489297 1.587061 6 6 0 -0.907270 0.151633 1.277555 7 1 0 -0.970244 1.223978 1.269162 8 1 0 -1.734006 -0.328407 1.771295 9 6 0 -1.424511 -0.118898 -0.658343 10 1 0 -1.502839 -1.189297 -0.612231 11 1 0 -2.374734 0.385406 -0.680712 12 6 0 -0.345297 0.447225 -1.325127 13 1 0 -0.400092 1.489297 -1.587061 14 6 0 0.907270 -0.151633 -1.277555 15 1 0 0.970244 -1.223978 -1.269162 16 1 0 1.734006 0.328407 -1.771295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075987 1.801272 0.000000 4 C 1.389172 2.127517 2.130190 0.000000 5 H 2.120906 3.056340 2.437059 1.075884 0.000000 6 C 2.412819 2.707033 3.378784 1.389179 2.120764 7 H 2.707241 2.559082 3.758360 2.127605 3.056263 8 H 3.378605 3.758194 4.251395 2.129949 2.436387 9 C 3.147560 3.448929 4.037122 2.678464 3.201407 10 H 3.448929 4.023820 4.165755 2.778423 2.923702 11 H 4.037122 4.165755 5.000507 3.480694 4.044374 12 C 2.678464 2.778423 3.480694 2.881111 3.575830 13 H 3.201407 2.923702 4.044374 3.575830 4.425762 14 C 2.021986 2.392507 2.458233 2.679019 3.201968 15 H 2.392687 3.105994 2.545152 2.779251 2.924633 16 H 2.458216 2.544753 2.632945 3.481084 4.044988 6 7 8 9 10 6 C 0.000000 7 H 1.074225 0.000000 8 H 1.075969 1.801491 0.000000 9 C 2.021986 2.392687 2.458216 0.000000 10 H 2.392507 3.105994 2.544753 1.074251 0.000000 11 H 2.458233 2.545152 2.632945 1.075987 1.801272 12 C 2.679019 2.779251 3.481084 1.389172 2.127517 13 H 3.201968 2.924633 4.044988 2.120906 3.056340 14 C 3.148510 3.450092 4.037706 2.412819 2.707033 15 H 3.450092 4.025055 4.166460 2.707241 2.559082 16 H 4.037706 4.166460 5.000845 3.378605 3.758194 11 12 13 14 15 11 H 0.000000 12 C 2.130190 0.000000 13 H 2.437059 1.075884 0.000000 14 C 3.378784 1.389179 2.120764 0.000000 15 H 3.758360 2.127605 3.056263 1.074225 0.000000 16 H 4.251395 2.129949 2.436387 1.075969 1.801491 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424511 0.118898 0.658343 2 1 0 1.502839 1.189297 0.612231 3 1 0 2.374734 -0.385406 0.680712 4 6 0 0.345297 -0.447225 1.325127 5 1 0 0.400092 -1.489297 1.587061 6 6 0 -0.907270 0.151633 1.277555 7 1 0 -0.970244 1.223978 1.269162 8 1 0 -1.734006 -0.328407 1.771295 9 6 0 -1.424511 -0.118898 -0.658343 10 1 0 -1.502839 -1.189297 -0.612231 11 1 0 -2.374734 0.385406 -0.680712 12 6 0 -0.345297 0.447225 -1.325127 13 1 0 -0.400092 1.489297 -1.587061 14 6 0 0.907270 -0.151633 -1.277555 15 1 0 0.970244 -1.223978 -1.269162 16 1 0 1.734006 0.328407 -1.771295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900156 4.0286691 2.4689472 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6980124995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000023 -0.000035 0.000031 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320548 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067017 0.000240025 -0.000107136 2 1 -0.000050473 0.000001614 0.000028796 3 1 -0.000016574 -0.000027041 0.000022538 4 6 -0.000069334 -0.000222636 -0.000292904 5 1 0.000017595 -0.000000586 0.000003292 6 6 -0.000039484 0.000174964 -0.000141588 7 1 0.000042316 0.000008032 -0.000000617 8 1 -0.000006603 0.000016943 0.000025297 9 6 -0.000067017 -0.000240025 0.000107136 10 1 0.000050473 -0.000001614 -0.000028796 11 1 0.000016574 0.000027041 -0.000022538 12 6 0.000069334 0.000222636 0.000292904 13 1 -0.000017595 0.000000586 -0.000003292 14 6 0.000039484 -0.000174964 0.000141588 15 1 -0.000042316 -0.000008032 0.000000617 16 1 0.000006603 -0.000016943 -0.000025297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292904 RMS 0.000106850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000215624 RMS 0.000051205 Search for a saddle point. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07742 0.01169 0.01170 0.01516 0.01587 Eigenvalues --- 0.01969 0.02150 0.03387 0.03715 0.03746 Eigenvalues --- 0.04009 0.04559 0.05381 0.05757 0.06104 Eigenvalues --- 0.06160 0.06335 0.06555 0.06662 0.06911 Eigenvalues --- 0.07669 0.09545 0.11730 0.13710 0.13712 Eigenvalues --- 0.15393 0.16886 0.17500 0.33985 0.38999 Eigenvalues --- 0.39060 0.39615 0.39727 0.39834 0.39856 Eigenvalues --- 0.40274 0.40304 0.40489 0.40507 0.45020 Eigenvalues --- 0.48161 0.53413 Eigenvectors required to have negative eigenvalues: R9 R4 D39 D17 R12 1 -0.54829 0.54829 0.16796 0.16796 0.16393 R3 R6 R14 D42 D20 1 -0.16393 0.15882 -0.15882 0.14955 0.14955 RFO step: Lambda0=0.000000000D+00 Lambda=-2.07324442D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054292 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 1.90D-12 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 -0.00005 -0.00005 2.02999 R2 2.03332 0.00000 0.00000 -0.00002 -0.00002 2.03330 R3 2.62515 -0.00001 0.00000 0.00002 0.00002 2.62517 R4 3.82100 -0.00022 0.00000 -0.00106 -0.00106 3.81994 R5 2.03313 0.00000 0.00000 -0.00003 -0.00003 2.03310 R6 2.62517 0.00002 0.00000 0.00003 0.00003 2.62520 R7 2.02999 0.00001 0.00000 -0.00001 -0.00001 2.02998 R8 2.03329 0.00001 0.00000 0.00001 0.00001 2.03330 R9 3.82100 -0.00022 0.00000 -0.00106 -0.00106 3.81994 R10 2.03004 0.00000 0.00000 -0.00005 -0.00005 2.02999 R11 2.03332 0.00000 0.00000 -0.00002 -0.00002 2.03330 R12 2.62515 -0.00001 0.00000 0.00002 0.00002 2.62517 R13 2.03313 0.00000 0.00000 -0.00003 -0.00003 2.03310 R14 2.62517 0.00002 0.00000 0.00003 0.00003 2.62520 R15 2.02999 0.00001 0.00000 -0.00001 -0.00001 2.02998 R16 2.03329 0.00001 0.00000 0.00001 0.00001 2.03330 A1 1.98615 0.00002 0.00000 0.00051 0.00051 1.98666 A2 2.07523 0.00000 0.00000 -0.00016 -0.00016 2.07508 A3 1.68189 0.00007 0.00000 0.00033 0.00033 1.68223 A4 2.07726 -0.00001 0.00000 -0.00022 -0.00022 2.07705 A5 1.75494 0.00001 0.00000 0.00019 0.00019 1.75513 A6 1.77858 -0.00009 0.00000 -0.00070 -0.00070 1.77788 A7 2.06237 0.00000 0.00000 0.00024 0.00024 2.06261 A8 2.10408 0.00001 0.00000 -0.00027 -0.00027 2.10381 A9 2.06213 0.00001 0.00000 0.00039 0.00039 2.06252 A10 2.07540 -0.00001 0.00000 -0.00033 -0.00033 2.07507 A11 2.07689 0.00000 0.00000 0.00008 0.00008 2.07697 A12 1.77804 -0.00003 0.00000 -0.00034 -0.00034 1.77770 A13 1.98658 0.00000 0.00000 0.00015 0.00015 1.98673 A14 1.68211 0.00007 0.00000 0.00032 0.00032 1.68243 A15 1.75493 -0.00003 0.00000 0.00021 0.00021 1.75514 A16 1.68189 0.00007 0.00000 0.00033 0.00033 1.68223 A17 1.75494 0.00001 0.00000 0.00019 0.00019 1.75513 A18 1.77858 -0.00009 0.00000 -0.00070 -0.00070 1.77788 A19 1.98615 0.00002 0.00000 0.00051 0.00051 1.98666 A20 2.07523 0.00000 0.00000 -0.00016 -0.00016 2.07508 A21 2.07726 -0.00001 0.00000 -0.00022 -0.00022 2.07705 A22 2.06237 0.00000 0.00000 0.00024 0.00024 2.06261 A23 2.10408 0.00001 0.00000 -0.00027 -0.00027 2.10381 A24 2.06213 0.00001 0.00000 0.00039 0.00039 2.06252 A25 1.77804 -0.00003 0.00000 -0.00034 -0.00034 1.77770 A26 1.68211 0.00007 0.00000 0.00032 0.00032 1.68243 A27 1.75493 -0.00003 0.00000 0.00021 0.00021 1.75514 A28 2.07540 -0.00001 0.00000 -0.00033 -0.00033 2.07507 A29 2.07689 0.00000 0.00000 0.00008 0.00008 2.07697 A30 1.98658 0.00000 0.00000 0.00015 0.00015 1.98673 D1 -2.87101 0.00002 0.00000 0.00008 0.00008 -2.87093 D2 0.62592 -0.00006 0.00000 -0.00115 -0.00115 0.62478 D3 -0.31509 0.00003 0.00000 0.00050 0.00050 -0.31459 D4 -3.10134 -0.00005 0.00000 -0.00073 -0.00073 -3.10207 D5 1.59301 -0.00001 0.00000 0.00018 0.00018 1.59319 D6 -1.19324 -0.00009 0.00000 -0.00105 -0.00105 -1.19429 D7 -1.16034 0.00003 0.00000 0.00096 0.00096 -1.15938 D8 3.00448 0.00003 0.00000 0.00129 0.00130 3.00578 D9 0.98451 0.00002 0.00000 0.00101 0.00101 0.98551 D10 3.10337 -0.00001 0.00000 0.00030 0.00030 3.10367 D11 0.98501 -0.00001 0.00000 0.00063 0.00063 0.98565 D12 -1.03497 -0.00003 0.00000 0.00035 0.00035 -1.03462 D13 0.95792 0.00003 0.00000 0.00072 0.00072 0.95863 D14 -1.16044 0.00003 0.00000 0.00105 0.00105 -1.15939 D15 3.10276 0.00002 0.00000 0.00076 0.00076 3.10353 D16 -0.62619 0.00006 0.00000 0.00118 0.00118 -0.62501 D17 3.10052 0.00007 0.00000 0.00131 0.00131 3.10183 D18 1.19295 0.00012 0.00000 0.00124 0.00124 1.19419 D19 2.87070 -0.00001 0.00000 -0.00002 -0.00002 2.87068 D20 0.31423 0.00000 0.00000 0.00011 0.00011 0.31434 D21 -1.59335 0.00005 0.00000 0.00004 0.00004 -1.59330 D22 1.16034 -0.00003 0.00000 -0.00096 -0.00096 1.15938 D23 -3.10337 0.00001 0.00000 -0.00030 -0.00030 -3.10367 D24 -0.95792 -0.00003 0.00000 -0.00072 -0.00072 -0.95863 D25 -3.00448 -0.00003 0.00000 -0.00129 -0.00130 -3.00578 D26 -0.98501 0.00001 0.00000 -0.00063 -0.00063 -0.98565 D27 1.16044 -0.00003 0.00000 -0.00105 -0.00105 1.15939 D28 -0.98451 -0.00002 0.00000 -0.00101 -0.00101 -0.98551 D29 1.03497 0.00003 0.00000 -0.00035 -0.00035 1.03462 D30 -3.10276 -0.00002 0.00000 -0.00076 -0.00076 -3.10353 D31 -1.59301 0.00001 0.00000 -0.00018 -0.00018 -1.59319 D32 1.19324 0.00009 0.00000 0.00105 0.00105 1.19429 D33 2.87101 -0.00002 0.00000 -0.00008 -0.00008 2.87093 D34 -0.62592 0.00006 0.00000 0.00115 0.00115 -0.62478 D35 0.31509 -0.00003 0.00000 -0.00050 -0.00050 0.31459 D36 3.10134 0.00005 0.00000 0.00073 0.00073 3.10207 D37 -1.19295 -0.00012 0.00000 -0.00124 -0.00124 -1.19419 D38 0.62619 -0.00006 0.00000 -0.00118 -0.00118 0.62501 D39 -3.10052 -0.00007 0.00000 -0.00131 -0.00131 -3.10183 D40 1.59335 -0.00005 0.00000 -0.00004 -0.00004 1.59330 D41 -2.87070 0.00001 0.00000 0.00002 0.00002 -2.87068 D42 -0.31423 0.00000 0.00000 -0.00011 -0.00011 -0.31434 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.001530 0.001800 YES RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-1.036595D-06 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,14) 2.022 -DE/DX = -0.0002 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3892 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,9) 2.022 -DE/DX = -0.0002 ! ! R10 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.7978 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.902 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.3655 -DE/DX = 0.0001 ! ! A4 A(3,1,4) 119.0185 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5506 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.9053 -DE/DX = -0.0001 ! ! A7 A(1,4,5) 118.1648 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5547 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1511 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.9116 -DE/DX = 0.0 ! ! A11 A(4,6,8) 118.9968 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8741 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8227 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.3778 -DE/DX = 0.0001 ! ! A15 A(8,6,9) 100.5502 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.3655 -DE/DX = 0.0001 ! ! A17 A(6,9,11) 100.5506 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.9053 -DE/DX = -0.0001 ! ! A19 A(10,9,11) 113.7978 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.902 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0185 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1648 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5547 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1511 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8741 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.3778 -DE/DX = 0.0001 ! ! A27 A(1,14,16) 100.5502 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.9116 -DE/DX = 0.0 ! ! A29 A(12,14,16) 118.9968 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8227 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4969 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8629 -DE/DX = -0.0001 ! ! D3 D(3,1,4,5) -18.0535 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.6938 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2727 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.3675 -DE/DX = -0.0001 ! ! D7 D(2,1,14,12) -66.4827 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 172.1442 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 56.408 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.8101 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 56.437 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -59.2992 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.8846 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -66.4885 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 177.7753 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -35.8781 -DE/DX = 0.0001 ! ! D17 D(1,4,6,8) 177.647 -DE/DX = 0.0001 ! ! D18 D(1,4,6,9) 68.351 -DE/DX = 0.0001 ! ! D19 D(5,4,6,7) 164.4789 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 18.004 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.292 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 66.4827 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.8101 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.8846 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -172.1442 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -56.437 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 66.4885 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -56.408 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 59.2992 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.7753 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2727 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.3675 -DE/DX = 0.0001 ! ! D33 D(10,9,12,13) 164.4969 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8629 -DE/DX = 0.0001 ! ! D35 D(11,9,12,13) 18.0535 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.6938 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.351 -DE/DX = -0.0001 ! ! D38 D(9,12,14,15) 35.8781 -DE/DX = -0.0001 ! ! D39 D(9,12,14,16) -177.647 -DE/DX = -0.0001 ! ! D40 D(13,12,14,1) 91.292 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.4789 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424511 0.118898 0.658343 2 1 0 1.502839 1.189297 0.612231 3 1 0 2.374734 -0.385406 0.680712 4 6 0 0.345297 -0.447225 1.325127 5 1 0 0.400092 -1.489297 1.587061 6 6 0 -0.907270 0.151633 1.277555 7 1 0 -0.970244 1.223978 1.269162 8 1 0 -1.734006 -0.328407 1.771295 9 6 0 -1.424511 -0.118898 -0.658343 10 1 0 -1.502839 -1.189297 -0.612231 11 1 0 -2.374734 0.385406 -0.680712 12 6 0 -0.345297 0.447225 -1.325127 13 1 0 -0.400092 1.489297 -1.587061 14 6 0 0.907270 -0.151633 -1.277555 15 1 0 0.970244 -1.223978 -1.269162 16 1 0 1.734006 0.328407 -1.771295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075987 1.801272 0.000000 4 C 1.389172 2.127517 2.130190 0.000000 5 H 2.120906 3.056340 2.437059 1.075884 0.000000 6 C 2.412819 2.707033 3.378784 1.389179 2.120764 7 H 2.707241 2.559082 3.758360 2.127605 3.056263 8 H 3.378605 3.758194 4.251395 2.129949 2.436387 9 C 3.147560 3.448929 4.037122 2.678464 3.201407 10 H 3.448929 4.023820 4.165755 2.778423 2.923702 11 H 4.037122 4.165755 5.000507 3.480694 4.044374 12 C 2.678464 2.778423 3.480694 2.881111 3.575830 13 H 3.201407 2.923702 4.044374 3.575830 4.425762 14 C 2.021986 2.392507 2.458233 2.679019 3.201968 15 H 2.392687 3.105994 2.545152 2.779251 2.924633 16 H 2.458216 2.544753 2.632945 3.481084 4.044988 6 7 8 9 10 6 C 0.000000 7 H 1.074225 0.000000 8 H 1.075969 1.801491 0.000000 9 C 2.021986 2.392687 2.458216 0.000000 10 H 2.392507 3.105994 2.544753 1.074251 0.000000 11 H 2.458233 2.545152 2.632945 1.075987 1.801272 12 C 2.679019 2.779251 3.481084 1.389172 2.127517 13 H 3.201968 2.924633 4.044988 2.120906 3.056340 14 C 3.148510 3.450092 4.037706 2.412819 2.707033 15 H 3.450092 4.025055 4.166460 2.707241 2.559082 16 H 4.037706 4.166460 5.000845 3.378605 3.758194 11 12 13 14 15 11 H 0.000000 12 C 2.130190 0.000000 13 H 2.437059 1.075884 0.000000 14 C 3.378784 1.389179 2.120764 0.000000 15 H 3.758360 2.127605 3.056263 1.074225 0.000000 16 H 4.251395 2.129949 2.436387 1.075969 1.801491 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424511 0.118898 0.658343 2 1 0 1.502839 1.189297 0.612231 3 1 0 2.374734 -0.385406 0.680712 4 6 0 0.345297 -0.447225 1.325127 5 1 0 0.400092 -1.489297 1.587061 6 6 0 -0.907270 0.151633 1.277555 7 1 0 -0.970244 1.223978 1.269162 8 1 0 -1.734006 -0.328407 1.771295 9 6 0 -1.424511 -0.118898 -0.658343 10 1 0 -1.502839 -1.189297 -0.612231 11 1 0 -2.374734 0.385406 -0.680712 12 6 0 -0.345297 0.447225 -1.325127 13 1 0 -0.400092 1.489297 -1.587061 14 6 0 0.907270 -0.151633 -1.277555 15 1 0 0.970244 -1.223978 -1.269162 16 1 0 1.734006 0.328407 -1.771295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900156 4.0286691 2.4689472 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15042 Alpha occ. eigenvalues -- -11.15041 -1.10036 -1.03234 -0.95512 -0.87218 Alpha occ. eigenvalues -- -0.76463 -0.74753 -0.65463 -0.63090 -0.60681 Alpha occ. eigenvalues -- -0.57241 -0.52885 -0.50788 -0.50736 -0.50317 Alpha occ. eigenvalues -- -0.47887 -0.33678 -0.28135 Alpha virt. eigenvalues -- 0.14425 0.20624 0.27999 0.28787 0.30963 Alpha virt. eigenvalues -- 0.32805 0.33101 0.34111 0.37748 0.38033 Alpha virt. eigenvalues -- 0.38461 0.38814 0.41873 0.53025 0.53991 Alpha virt. eigenvalues -- 0.57300 0.57386 0.87990 0.88799 0.89383 Alpha virt. eigenvalues -- 0.93594 0.97958 0.98274 1.06945 1.07126 Alpha virt. eigenvalues -- 1.07494 1.09164 1.12145 1.14673 1.20020 Alpha virt. eigenvalues -- 1.26101 1.28970 1.29587 1.31529 1.33173 Alpha virt. eigenvalues -- 1.34302 1.38365 1.40620 1.41965 1.43372 Alpha virt. eigenvalues -- 1.45939 1.48790 1.61292 1.62691 1.67646 Alpha virt. eigenvalues -- 1.77715 1.95750 1.99949 2.28309 2.30637 Alpha virt. eigenvalues -- 2.75224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372268 0.397020 0.387637 0.438469 -0.042433 -0.112602 2 H 0.397020 0.474415 -0.024120 -0.049703 0.002277 0.000559 3 H 0.387637 -0.024120 0.471892 -0.044490 -0.002385 0.003381 4 C 0.438469 -0.049703 -0.044490 5.302795 0.407688 0.438433 5 H -0.042433 0.002277 -0.002385 0.407688 0.468892 -0.042459 6 C -0.112602 0.000559 0.003381 0.438433 -0.042459 5.372237 7 H 0.000561 0.001846 -0.000042 -0.049678 0.002276 0.397017 8 H 0.003383 -0.000042 -0.000062 -0.044540 -0.002387 0.387644 9 C -0.018492 0.000461 0.000187 -0.055502 0.000220 0.093489 10 H 0.000461 -0.000005 -0.000011 -0.006355 0.000395 -0.020944 11 H 0.000187 -0.000011 0.000000 0.001079 -0.000016 -0.010528 12 C -0.055502 -0.006355 0.001079 -0.052302 0.000007 -0.055416 13 H 0.000220 0.000395 -0.000016 0.000007 0.000004 0.000218 14 C 0.093489 -0.020944 -0.010528 -0.055416 0.000218 -0.018453 15 H -0.020929 0.000956 -0.000564 -0.006345 0.000395 0.000458 16 H -0.010524 -0.000563 -0.000284 0.001079 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000561 0.003383 -0.018492 0.000461 0.000187 -0.055502 2 H 0.001846 -0.000042 0.000461 -0.000005 -0.000011 -0.006355 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001079 4 C -0.049678 -0.044540 -0.055502 -0.006355 0.001079 -0.052302 5 H 0.002276 -0.002387 0.000220 0.000395 -0.000016 0.000007 6 C 0.397017 0.387644 0.093489 -0.020944 -0.010528 -0.055416 7 H 0.474304 -0.024092 -0.020929 0.000956 -0.000564 -0.006345 8 H -0.024092 0.471892 -0.010524 -0.000563 -0.000284 0.001079 9 C -0.020929 -0.010524 5.372268 0.397020 0.387637 0.438469 10 H 0.000956 -0.000563 0.397020 0.474415 -0.024120 -0.049703 11 H -0.000564 -0.000284 0.387637 -0.024120 0.471892 -0.044490 12 C -0.006345 0.001079 0.438469 -0.049703 -0.044490 5.302795 13 H 0.000395 -0.000016 -0.042433 0.002277 -0.002385 0.407688 14 C 0.000458 0.000187 -0.112602 0.000559 0.003381 0.438433 15 H -0.000005 -0.000011 0.000561 0.001846 -0.000042 -0.049678 16 H -0.000011 0.000000 0.003383 -0.000042 -0.000062 -0.044540 13 14 15 16 1 C 0.000220 0.093489 -0.020929 -0.010524 2 H 0.000395 -0.020944 0.000956 -0.000563 3 H -0.000016 -0.010528 -0.000564 -0.000284 4 C 0.000007 -0.055416 -0.006345 0.001079 5 H 0.000004 0.000218 0.000395 -0.000016 6 C 0.000218 -0.018453 0.000458 0.000187 7 H 0.000395 0.000458 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042433 -0.112602 0.000561 0.003383 10 H 0.002277 0.000559 0.001846 -0.000042 11 H -0.002385 0.003381 -0.000042 -0.000062 12 C 0.407688 0.438433 -0.049678 -0.044540 13 H 0.468892 -0.042459 0.002276 -0.002387 14 C -0.042459 5.372237 0.397017 0.387644 15 H 0.002276 0.397017 0.474304 -0.024092 16 H -0.002387 0.387644 -0.024092 0.471892 Mulliken charges: 1 1 C -0.433213 2 H 0.223813 3 H 0.218328 4 C -0.225220 5 H 0.207325 6 C -0.433221 7 H 0.223852 8 H 0.218337 9 C -0.433213 10 H 0.223813 11 H 0.218328 12 C -0.225220 13 H 0.207325 14 C -0.433221 15 H 0.223852 16 H 0.218337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008927 4 C -0.017896 6 C 0.008968 9 C 0.008927 12 C -0.017896 14 C 0.008968 Electronic spatial extent (au): = 570.2822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2467 YY= -36.4997 ZZ= -44.1423 XY= -0.2833 XZ= -2.2730 YZ= -1.0254 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7162 YY= 2.4632 ZZ= -5.1794 XY= -0.2833 XZ= -2.2730 YZ= -1.0254 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.0376 YYYY= -89.1218 ZZZZ= -397.1533 XXXY= 2.4429 XXXZ= -7.4184 YYYX= 4.9291 YYYZ= 12.4436 ZZZX= -16.5844 ZZZY= 8.7014 XXYY= -68.6120 XXZZ= -114.5317 YYZZ= -71.6468 XXYZ= 1.5250 YYXZ= -0.6930 ZZXY= 2.2804 N-N= 2.316980124995D+02 E-N=-1.001735006522D+03 KE= 2.312249870076D+02 Symmetry AG KE= 1.142143306910D+02 Symmetry AU KE= 1.170106563166D+02 1|1| IMPERIAL COLLEGE-CHWS-269|FTS|RHF|3-21G|C6H10|AWP13|26-Nov-2015|0 ||# opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity integral=g rid=ultrafine||Chair_TS_OptFreq_2||0,1|C,1.4245105853,0.1188981836,0.6 583433777|H,1.5028393224,1.1892971919,0.6122314347|H,2.3747338759,-0.3 854062318,0.6807115697|C,0.3452967277,-0.4472251235,1.3251266576|H,0.4 000915915,-1.4892968475,1.5870613223|C,-0.9072698039,0.1516333099,1.27 75550554|H,-0.970244115,1.2239784719,1.2691615205|H,-1.734005738,-0.32 84065729,1.7712951092|C,-1.4245105853,-0.1188981836,-0.6583433777|H,-1 .5028393224,-1.1892971919,-0.6122314347|H,-2.3747338759,0.3854062318,- 0.6807115697|C,-0.3452967277,0.4472251235,-1.3251266576|H,-0.400091591 5,1.4892968475,-1.5870613223|C,0.9072698039,-0.1516333099,-1.277555055 4|H,0.970244115,-1.2239784719,-1.2691615205|H,1.734005738,0.3284065729 ,-1.7712951092||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193205|RM SD=2.293e-009|RMSF=1.069e-004|Dipole=0.,0.,0.|Quadrupole=2.0194437,1.8 313286,-3.8507723,-0.2106081,-1.6899435,-0.7623913|PG=CI [X(C6H10)]||@ SUCCESS IS NEVER CERTAIN, FAILURE IS NEVER FINAL. Job cpu time: 0 days 0 hours 0 minutes 36.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 15:38:09 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2.chk" ------------------ Chair_TS_OptFreq_2 ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4245105853,0.1188981836,0.6583433777 H,0,1.5028393224,1.1892971919,0.6122314347 H,0,2.3747338759,-0.3854062318,0.6807115697 C,0,0.3452967277,-0.4472251235,1.3251266576 H,0,0.4000915915,-1.4892968475,1.5870613223 C,0,-0.9072698039,0.1516333099,1.2775550554 H,0,-0.970244115,1.2239784719,1.2691615205 H,0,-1.734005738,-0.3284065729,1.7712951092 C,0,-1.4245105853,-0.1188981836,-0.6583433777 H,0,-1.5028393224,-1.1892971919,-0.6122314347 H,0,-2.3747338759,0.3854062318,-0.6807115697 C,0,-0.3452967277,0.4472251235,-1.3251266576 H,0,-0.4000915915,1.4892968475,-1.5870613223 C,0,0.9072698039,-0.1516333099,-1.2775550554 H,0,0.970244115,-1.2239784719,-1.2691615205 H,0,1.734005738,0.3284065729,-1.7712951092 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.022 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R9 R(6,9) 2.022 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0742 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.7978 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.902 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.3655 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0185 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5506 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.9053 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1648 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5547 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1511 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.9116 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.9968 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8741 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8227 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.3778 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.5502 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.3655 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.5506 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.9053 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.7978 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.902 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0185 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1648 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5547 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1511 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8741 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.3778 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5502 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.9116 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.9968 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8227 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4969 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8629 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0535 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.6938 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2727 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.3675 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -66.4827 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 172.1442 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 56.408 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.8101 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 56.437 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -59.2992 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.8846 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -66.4885 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.7753 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -35.8781 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.647 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.351 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 164.4789 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 18.004 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.292 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 66.4827 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.8101 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.8846 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -172.1442 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -56.437 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 66.4885 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -56.408 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 59.2992 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -177.7753 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2727 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.3675 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 164.4969 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -35.8629 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 18.0535 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.6938 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.351 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.8781 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.647 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.292 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -164.4789 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.004 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 1.424511 0.118898 0.658343 2 1 0 1.502839 1.189297 0.612231 3 1 0 2.374734 -0.385406 0.680712 4 6 0 0.345297 -0.447225 1.325127 5 1 0 0.400092 -1.489297 1.587061 6 6 0 -0.907270 0.151633 1.277555 7 1 0 -0.970244 1.223978 1.269162 8 1 0 -1.734006 -0.328407 1.771295 9 6 0 -1.424511 -0.118898 -0.658343 10 1 0 -1.502839 -1.189297 -0.612231 11 1 0 -2.374734 0.385406 -0.680712 12 6 0 -0.345297 0.447225 -1.325127 13 1 0 -0.400092 1.489297 -1.587061 14 6 0 0.907270 -0.151633 -1.277555 15 1 0 0.970244 -1.223978 -1.269162 16 1 0 1.734006 0.328407 -1.771295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.075987 1.801272 0.000000 4 C 1.389172 2.127517 2.130190 0.000000 5 H 2.120906 3.056340 2.437059 1.075884 0.000000 6 C 2.412819 2.707033 3.378784 1.389179 2.120764 7 H 2.707241 2.559082 3.758360 2.127605 3.056263 8 H 3.378605 3.758194 4.251395 2.129949 2.436387 9 C 3.147560 3.448929 4.037122 2.678464 3.201407 10 H 3.448929 4.023820 4.165755 2.778423 2.923702 11 H 4.037122 4.165755 5.000507 3.480694 4.044374 12 C 2.678464 2.778423 3.480694 2.881111 3.575830 13 H 3.201407 2.923702 4.044374 3.575830 4.425762 14 C 2.021986 2.392507 2.458233 2.679019 3.201968 15 H 2.392687 3.105994 2.545152 2.779251 2.924633 16 H 2.458216 2.544753 2.632945 3.481084 4.044988 6 7 8 9 10 6 C 0.000000 7 H 1.074225 0.000000 8 H 1.075969 1.801491 0.000000 9 C 2.021986 2.392687 2.458216 0.000000 10 H 2.392507 3.105994 2.544753 1.074251 0.000000 11 H 2.458233 2.545152 2.632945 1.075987 1.801272 12 C 2.679019 2.779251 3.481084 1.389172 2.127517 13 H 3.201968 2.924633 4.044988 2.120906 3.056340 14 C 3.148510 3.450092 4.037706 2.412819 2.707033 15 H 3.450092 4.025055 4.166460 2.707241 2.559082 16 H 4.037706 4.166460 5.000845 3.378605 3.758194 11 12 13 14 15 11 H 0.000000 12 C 2.130190 0.000000 13 H 2.437059 1.075884 0.000000 14 C 3.378784 1.389179 2.120764 0.000000 15 H 3.758360 2.127605 3.056263 1.074225 0.000000 16 H 4.251395 2.129949 2.436387 1.075969 1.801491 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424511 0.118898 0.658343 2 1 0 1.502839 1.189297 0.612231 3 1 0 2.374734 -0.385406 0.680712 4 6 0 0.345297 -0.447225 1.325127 5 1 0 0.400092 -1.489297 1.587061 6 6 0 -0.907270 0.151633 1.277555 7 1 0 -0.970244 1.223978 1.269162 8 1 0 -1.734006 -0.328407 1.771295 9 6 0 -1.424511 -0.118898 -0.658343 10 1 0 -1.502839 -1.189297 -0.612231 11 1 0 -2.374734 0.385406 -0.680712 12 6 0 -0.345297 0.447225 -1.325127 13 1 0 -0.400092 1.489297 -1.587061 14 6 0 0.907270 -0.151633 -1.277555 15 1 0 0.970244 -1.223978 -1.269162 16 1 0 1.734006 0.328407 -1.771295 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5900156 4.0286691 2.4689472 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of AG symmetry. There are 37 symmetry adapted cartesian basis functions of AU symmetry. There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.6980124995 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320548 A.U. after 1 cycles NFock= 1 Conv=0.33D-09 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in symmetry-blocked form, NReq=5785819. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.60D+01 3.42D+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= 2.58D+00 5.28D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.62D-01 1.72D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 7.29D-03 2.76D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 1.10D-04 3.14D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.86D-06 8.31D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.36D-08 6.46D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.78D-10 5.25D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.41D-12 6.50D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.50D-14 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 28 with 3 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. PxScal for G2LodP: IOpCl= 0 ISclPx=1 IMOff= 1 NMtTot= 4 NTT= 2775 ScalPx= 1.48D+00 Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=5786187. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. Will reuse 3 saved solutions. 24 vectors produced by pass 0 Test12= 4.34D-15 3.70D-09 XBig12= 5.02D-02 1.07D-01. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 4.34D-15 3.70D-09 XBig12= 2.03D-03 1.66D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 6.21D-05 1.83D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 9.77D-07 2.00D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.25D-08 2.17D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 9.59D-11 1.92D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 7.17D-13 1.04D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 5.07D-15 8.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 61.64 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 (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AU) (AG) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16994 -11.16973 -11.15042 Alpha occ. eigenvalues -- -11.15041 -1.10036 -1.03234 -0.95512 -0.87218 Alpha occ. eigenvalues -- -0.76463 -0.74753 -0.65463 -0.63090 -0.60681 Alpha occ. eigenvalues -- -0.57241 -0.52885 -0.50788 -0.50736 -0.50317 Alpha occ. eigenvalues -- -0.47887 -0.33678 -0.28135 Alpha virt. eigenvalues -- 0.14425 0.20624 0.27999 0.28787 0.30963 Alpha virt. eigenvalues -- 0.32805 0.33101 0.34111 0.37748 0.38033 Alpha virt. eigenvalues -- 0.38461 0.38814 0.41873 0.53025 0.53991 Alpha virt. eigenvalues -- 0.57300 0.57386 0.87990 0.88799 0.89383 Alpha virt. eigenvalues -- 0.93594 0.97958 0.98274 1.06945 1.07126 Alpha virt. eigenvalues -- 1.07494 1.09164 1.12145 1.14673 1.20020 Alpha virt. eigenvalues -- 1.26101 1.28970 1.29587 1.31529 1.33173 Alpha virt. eigenvalues -- 1.34302 1.38365 1.40620 1.41965 1.43372 Alpha virt. eigenvalues -- 1.45939 1.48790 1.61292 1.62691 1.67646 Alpha virt. eigenvalues -- 1.77715 1.95750 1.99949 2.28309 2.30637 Alpha virt. eigenvalues -- 2.75224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.372268 0.397020 0.387637 0.438469 -0.042433 -0.112602 2 H 0.397020 0.474415 -0.024120 -0.049703 0.002277 0.000559 3 H 0.387637 -0.024120 0.471892 -0.044490 -0.002385 0.003381 4 C 0.438469 -0.049703 -0.044490 5.302795 0.407688 0.438433 5 H -0.042433 0.002277 -0.002385 0.407688 0.468892 -0.042459 6 C -0.112602 0.000559 0.003381 0.438433 -0.042459 5.372237 7 H 0.000561 0.001846 -0.000042 -0.049678 0.002276 0.397017 8 H 0.003383 -0.000042 -0.000062 -0.044540 -0.002387 0.387644 9 C -0.018492 0.000461 0.000187 -0.055502 0.000220 0.093489 10 H 0.000461 -0.000005 -0.000011 -0.006355 0.000395 -0.020944 11 H 0.000187 -0.000011 0.000000 0.001079 -0.000016 -0.010528 12 C -0.055502 -0.006355 0.001079 -0.052302 0.000007 -0.055416 13 H 0.000220 0.000395 -0.000016 0.000007 0.000004 0.000218 14 C 0.093489 -0.020944 -0.010528 -0.055416 0.000218 -0.018453 15 H -0.020929 0.000956 -0.000564 -0.006345 0.000395 0.000458 16 H -0.010524 -0.000563 -0.000284 0.001079 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000561 0.003383 -0.018492 0.000461 0.000187 -0.055502 2 H 0.001846 -0.000042 0.000461 -0.000005 -0.000011 -0.006355 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001079 4 C -0.049678 -0.044540 -0.055502 -0.006355 0.001079 -0.052302 5 H 0.002276 -0.002387 0.000220 0.000395 -0.000016 0.000007 6 C 0.397017 0.387644 0.093489 -0.020944 -0.010528 -0.055416 7 H 0.474304 -0.024092 -0.020929 0.000956 -0.000564 -0.006345 8 H -0.024092 0.471892 -0.010524 -0.000563 -0.000284 0.001079 9 C -0.020929 -0.010524 5.372268 0.397020 0.387637 0.438469 10 H 0.000956 -0.000563 0.397020 0.474415 -0.024120 -0.049703 11 H -0.000564 -0.000284 0.387637 -0.024120 0.471892 -0.044490 12 C -0.006345 0.001079 0.438469 -0.049703 -0.044490 5.302795 13 H 0.000395 -0.000016 -0.042433 0.002277 -0.002385 0.407688 14 C 0.000458 0.000187 -0.112602 0.000559 0.003381 0.438433 15 H -0.000005 -0.000011 0.000561 0.001846 -0.000042 -0.049678 16 H -0.000011 0.000000 0.003383 -0.000042 -0.000062 -0.044540 13 14 15 16 1 C 0.000220 0.093489 -0.020929 -0.010524 2 H 0.000395 -0.020944 0.000956 -0.000563 3 H -0.000016 -0.010528 -0.000564 -0.000284 4 C 0.000007 -0.055416 -0.006345 0.001079 5 H 0.000004 0.000218 0.000395 -0.000016 6 C 0.000218 -0.018453 0.000458 0.000187 7 H 0.000395 0.000458 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042433 -0.112602 0.000561 0.003383 10 H 0.002277 0.000559 0.001846 -0.000042 11 H -0.002385 0.003381 -0.000042 -0.000062 12 C 0.407688 0.438433 -0.049678 -0.044540 13 H 0.468892 -0.042459 0.002276 -0.002387 14 C -0.042459 5.372237 0.397017 0.387644 15 H 0.002276 0.397017 0.474304 -0.024092 16 H -0.002387 0.387644 -0.024092 0.471892 Mulliken charges: 1 1 C -0.433213 2 H 0.223813 3 H 0.218328 4 C -0.225220 5 H 0.207325 6 C -0.433221 7 H 0.223852 8 H 0.218337 9 C -0.433213 10 H 0.223813 11 H 0.218328 12 C -0.225220 13 H 0.207325 14 C -0.433221 15 H 0.223852 16 H 0.218337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008927 4 C -0.017896 6 C 0.008968 9 C 0.008927 12 C -0.017896 14 C 0.008968 APT charges: 1 1 C 0.083986 2 H -0.009694 3 H 0.017781 4 C -0.211678 5 H 0.027326 6 C 0.084152 7 H -0.009631 8 H 0.017758 9 C 0.083986 10 H -0.009694 11 H 0.017781 12 C -0.211678 13 H 0.027326 14 C 0.084152 15 H -0.009631 16 H 0.017758 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092073 4 C -0.184352 6 C 0.092279 9 C 0.092073 12 C -0.184352 14 C 0.092279 Electronic spatial extent (au): = 570.2822 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.2467 YY= -36.4997 ZZ= -44.1423 XY= -0.2833 XZ= -2.2730 YZ= -1.0254 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7162 YY= 2.4632 ZZ= -5.1794 XY= -0.2833 XZ= -2.2730 YZ= -1.0254 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.0376 YYYY= -89.1218 ZZZZ= -397.1533 XXXY= 2.4429 XXXZ= -7.4184 YYYX= 4.9291 YYYZ= 12.4436 ZZZX= -16.5844 ZZZY= 8.7014 XXYY= -68.6120 XXZZ= -114.5317 YYZZ= -71.6468 XXYZ= 1.5250 YYXZ= -0.6930 ZZXY= 2.2804 N-N= 2.316980124995D+02 E-N=-1.001735006523D+03 KE= 2.312249870064D+02 Symmetry AG KE= 1.142143306916D+02 Symmetry AU KE= 1.170106563148D+02 Exact polarizability: 70.372 -2.146 51.369 -2.177 -7.051 63.191 Approx polarizability: 68.684 -2.678 47.911 -1.955 -8.964 62.397 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.8460 -6.4956 0.0001 0.0005 0.0005 9.0374 Low frequencies --- 9.4242 209.1169 394.8082 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.8829730 0.6001528 7.5143387 Diagonal vibrational hyperpolarizability: 0.0000000 0.0000000 0.0000000 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 AU AU AG Frequencies -- -817.8460 209.1169 394.8081 Red. masses -- 9.8635 2.2192 6.7565 Frc consts -- 3.8871 0.0572 0.6205 IR Inten -- 5.7994 1.5537 0.0000 Raman Activ -- 0.0000 0.0000 16.9480 Depolar (P) -- 0.0000 0.0000 0.3771 Depolar (U) -- 0.0000 0.0000 0.5476 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.44 -0.03 0.16 -0.01 0.09 0.00 0.32 2 1 -0.10 -0.03 -0.19 -0.23 0.17 -0.09 0.02 -0.01 0.15 3 1 0.02 -0.04 -0.01 0.06 0.33 0.01 0.07 -0.01 0.23 4 6 0.13 0.00 -0.03 0.06 0.00 -0.02 0.05 -0.01 0.19 5 1 0.05 0.00 -0.01 0.21 0.00 -0.05 0.07 0.00 0.25 6 6 -0.17 -0.01 -0.40 -0.02 -0.16 0.03 0.08 0.00 0.32 7 1 0.01 0.03 0.21 -0.16 -0.16 0.19 0.05 -0.01 0.15 8 1 0.02 0.04 0.00 0.04 -0.33 -0.04 0.05 -0.01 0.24 9 6 0.05 0.01 0.44 -0.03 0.16 -0.01 -0.09 0.00 -0.32 10 1 -0.10 -0.03 -0.19 -0.23 0.17 -0.09 -0.02 0.01 -0.15 11 1 0.02 -0.04 -0.01 0.06 0.33 0.01 -0.07 0.01 -0.23 12 6 0.13 0.00 -0.03 0.06 0.00 -0.02 -0.05 0.01 -0.19 13 1 0.05 0.00 -0.01 0.21 0.00 -0.05 -0.07 0.00 -0.25 14 6 -0.17 -0.01 -0.40 -0.02 -0.16 0.03 -0.08 0.00 -0.32 15 1 0.01 0.03 0.21 -0.16 -0.16 0.19 -0.05 0.01 -0.15 16 1 0.02 0.04 0.00 0.04 -0.33 -0.04 -0.05 0.01 -0.24 4 5 6 AG AU AG Frequencies -- 418.8537 421.6522 496.5083 Red. masses -- 4.3762 1.9988 1.8040 Frc consts -- 0.4523 0.2094 0.2620 IR Inten -- 0.0000 6.3675 0.0000 Raman Activ -- 17.2792 0.0000 3.8903 Depolar (P) -- 0.7500 0.0000 0.5447 Depolar (U) -- 0.8571 0.0000 0.7053 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.15 0.04 -0.05 -0.07 0.08 -0.06 -0.03 2 1 0.29 0.01 0.19 0.18 -0.07 -0.25 0.35 -0.08 -0.08 3 1 0.18 -0.07 0.11 -0.02 -0.16 0.01 -0.03 -0.29 0.03 4 6 0.12 0.00 -0.03 0.03 0.13 0.10 0.01 0.11 0.01 5 1 0.10 0.00 -0.03 0.11 0.20 0.39 0.03 0.13 0.11 6 6 0.11 -0.02 -0.24 -0.07 -0.05 -0.04 -0.09 -0.06 0.02 7 1 0.15 -0.02 -0.31 -0.28 -0.07 -0.12 -0.34 -0.07 0.11 8 1 0.10 0.07 -0.18 0.02 -0.16 0.00 0.04 -0.29 0.01 9 6 -0.22 -0.01 -0.15 0.04 -0.05 -0.07 -0.08 0.06 0.03 10 1 -0.29 -0.01 -0.19 0.18 -0.07 -0.25 -0.35 0.08 0.08 11 1 -0.18 0.07 -0.11 -0.02 -0.16 0.01 0.03 0.29 -0.03 12 6 -0.12 0.00 0.03 0.03 0.13 0.10 -0.01 -0.11 -0.01 13 1 -0.10 0.00 0.03 0.11 0.20 0.39 -0.03 -0.13 -0.11 14 6 -0.11 0.02 0.24 -0.07 -0.05 -0.04 0.09 0.06 -0.02 15 1 -0.15 0.02 0.31 -0.28 -0.07 -0.12 0.34 0.07 -0.11 16 1 -0.10 -0.07 0.18 0.02 -0.16 0.00 -0.04 0.29 -0.01 7 8 9 AU AG AU Frequencies -- 527.5528 574.0952 875.9628 Red. masses -- 1.5777 2.6394 1.6021 Frc consts -- 0.2587 0.5125 0.7243 IR Inten -- 1.2769 0.0000 170.1068 Raman Activ -- 0.0000 36.0992 0.0000 Depolar (P) -- 0.0000 0.7493 0.0000 Depolar (U) -- 0.0000 0.8567 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.01 -0.03 -0.06 -0.08 -0.06 0.03 -0.01 0.03 2 1 -0.31 0.02 -0.11 -0.14 -0.07 -0.09 -0.07 -0.01 -0.13 3 1 0.04 0.24 0.02 -0.01 0.03 -0.06 0.07 0.07 0.37 4 6 0.02 -0.06 0.09 0.05 -0.04 0.21 -0.04 0.00 -0.14 5 1 0.09 0.02 0.35 0.15 0.06 0.57 0.09 0.14 0.34 6 6 0.05 0.01 -0.06 0.02 -0.08 -0.08 -0.01 -0.01 0.05 7 1 0.22 0.01 -0.25 0.07 -0.08 -0.15 -0.01 -0.01 -0.15 8 1 -0.02 0.24 0.03 -0.02 0.03 -0.05 0.12 0.07 0.35 9 6 -0.08 0.01 -0.03 0.06 0.08 0.06 0.03 -0.01 0.03 10 1 -0.31 0.02 -0.11 0.14 0.07 0.09 -0.07 -0.01 -0.13 11 1 0.04 0.24 0.02 0.01 -0.03 0.06 0.07 0.07 0.37 12 6 0.02 -0.06 0.09 -0.05 0.04 -0.21 -0.04 0.00 -0.14 13 1 0.09 0.02 0.35 -0.15 -0.06 -0.57 0.09 0.14 0.34 14 6 0.05 0.01 -0.06 -0.02 0.08 0.08 -0.01 -0.01 0.05 15 1 0.22 0.01 -0.25 -0.07 0.08 0.15 -0.01 -0.01 -0.15 16 1 -0.02 0.24 0.03 0.02 -0.03 0.05 0.12 0.07 0.35 10 11 12 AG AU AG Frequencies -- 876.3947 904.9915 909.2955 Red. masses -- 1.3906 1.1817 1.1444 Frc consts -- 0.6293 0.5702 0.5575 IR Inten -- 0.0000 29.9936 0.0000 Raman Activ -- 9.8297 0.0000 0.7337 Depolar (P) -- 0.7226 0.0000 0.7500 Depolar (U) -- 0.8390 0.0000 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.04 -0.01 -0.01 0.03 -0.05 0.01 2 1 0.09 0.02 0.12 -0.02 -0.03 -0.19 -0.26 -0.04 -0.23 3 1 -0.10 -0.12 -0.31 -0.09 -0.11 -0.43 0.17 0.23 0.20 4 6 0.03 0.04 0.11 0.06 0.00 -0.02 0.02 0.00 0.00 5 1 -0.11 -0.11 -0.42 0.11 0.00 -0.03 -0.06 0.00 0.02 6 6 0.03 0.02 -0.01 -0.03 0.01 0.03 0.02 0.05 -0.02 7 1 -0.02 0.02 0.15 0.07 0.03 0.17 -0.11 0.04 0.33 8 1 -0.07 -0.12 -0.32 0.13 0.11 0.42 0.04 -0.23 -0.25 9 6 0.04 -0.02 0.00 -0.04 -0.01 -0.01 -0.03 0.05 -0.01 10 1 -0.09 -0.02 -0.12 -0.02 -0.03 -0.19 0.26 0.04 0.23 11 1 0.10 0.12 0.31 -0.09 -0.11 -0.43 -0.17 -0.23 -0.20 12 6 -0.03 -0.04 -0.11 0.06 0.00 -0.02 -0.02 0.00 0.00 13 1 0.11 0.11 0.42 0.11 0.00 -0.03 0.06 0.00 -0.02 14 6 -0.03 -0.02 0.01 -0.03 0.01 0.03 -0.02 -0.05 0.02 15 1 0.02 -0.02 -0.15 0.07 0.03 0.17 0.11 -0.04 -0.33 16 1 0.07 0.12 0.32 0.13 0.11 0.42 -0.04 0.23 0.25 13 14 15 AU AG AU Frequencies -- 1018.6771 1087.4263 1097.3997 Red. masses -- 1.2974 1.9479 1.2751 Frc consts -- 0.7932 1.3571 0.9048 IR Inten -- 3.5784 0.0000 38.8690 Raman Activ -- 0.0000 36.0441 0.0000 Depolar (P) -- 0.0000 0.1271 0.0000 Depolar (U) -- 0.0000 0.2256 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.01 -0.11 0.02 0.06 0.06 -0.02 -0.01 2 1 0.34 0.06 0.16 0.08 -0.01 -0.05 -0.14 -0.02 -0.22 3 1 -0.16 -0.22 0.00 -0.26 -0.26 -0.11 0.17 0.19 0.10 4 6 -0.02 0.00 0.00 -0.03 0.02 -0.10 0.01 0.03 0.04 5 1 0.19 0.00 -0.05 0.09 0.14 0.34 -0.11 -0.10 -0.42 6 6 -0.02 -0.08 -0.01 0.13 0.01 0.00 -0.06 -0.02 0.02 7 1 0.22 -0.07 -0.31 -0.09 -0.01 0.00 0.01 -0.02 -0.26 8 1 -0.13 0.22 0.08 0.17 -0.27 -0.23 -0.10 0.19 0.17 9 6 -0.01 0.08 0.01 0.11 -0.02 -0.06 0.06 -0.02 -0.01 10 1 0.34 0.06 0.16 -0.08 0.01 0.05 -0.14 -0.02 -0.22 11 1 -0.16 -0.22 0.00 0.26 0.26 0.11 0.17 0.19 0.10 12 6 -0.02 0.00 0.00 0.03 -0.02 0.10 0.01 0.03 0.04 13 1 0.19 0.00 -0.05 -0.09 -0.14 -0.34 -0.11 -0.10 -0.42 14 6 -0.02 -0.08 -0.01 -0.13 -0.01 0.00 -0.06 -0.02 0.02 15 1 0.22 -0.07 -0.31 0.09 0.01 0.00 0.01 -0.02 -0.26 16 1 -0.13 0.22 0.08 -0.17 0.27 0.23 -0.10 0.19 0.17 16 17 18 AG AU AU Frequencies -- 1107.3823 1135.4402 1136.7130 Red. masses -- 1.0527 1.6993 1.0261 Frc consts -- 0.7606 1.2907 0.7812 IR Inten -- 0.0000 4.3548 2.7466 Raman Activ -- 3.5395 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.11 0.02 -0.01 0.02 0.00 0.01 2 1 0.18 0.00 -0.28 -0.01 0.04 0.05 -0.08 0.04 0.39 3 1 -0.10 -0.13 0.28 0.18 0.13 -0.36 0.06 0.08 -0.25 4 6 0.00 0.00 0.00 -0.01 -0.07 -0.02 0.00 0.00 0.00 5 1 0.25 0.00 -0.07 0.09 0.02 0.32 -0.16 0.00 0.04 6 6 -0.01 -0.03 0.01 -0.10 0.02 0.05 0.01 0.00 -0.02 7 1 0.30 -0.01 0.16 0.03 0.04 0.04 -0.27 -0.03 -0.30 8 1 -0.22 0.13 -0.19 -0.33 0.14 -0.22 0.17 -0.09 0.19 9 6 0.01 -0.03 0.00 0.11 0.02 -0.01 0.02 0.00 0.01 10 1 -0.18 0.00 0.28 -0.01 0.04 0.05 -0.08 0.04 0.39 11 1 0.10 0.13 -0.28 0.18 0.13 -0.36 0.06 0.08 -0.25 12 6 0.00 0.00 0.00 -0.01 -0.07 -0.02 0.00 0.00 0.00 13 1 -0.25 0.00 0.07 0.09 0.02 0.32 -0.16 0.00 0.04 14 6 0.01 0.03 -0.01 -0.10 0.02 0.05 0.01 0.00 -0.02 15 1 -0.30 0.01 -0.16 0.03 0.04 0.04 -0.27 -0.03 -0.30 16 1 0.22 -0.13 0.19 -0.33 0.14 -0.22 0.17 -0.09 0.19 19 20 21 AG AG AG Frequencies -- 1164.8163 1221.3918 1246.9622 Red. masses -- 1.2567 1.1706 1.2331 Frc consts -- 1.0046 1.0288 1.1297 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.8485 12.3922 7.7471 Depolar (P) -- 0.6631 0.0852 0.7500 Depolar (U) -- 0.7975 0.1570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 -0.02 -0.02 -0.04 0.03 0.00 -0.01 -0.07 2 1 0.04 -0.01 0.16 -0.14 -0.06 -0.42 0.04 0.01 0.34 3 1 -0.09 -0.05 0.43 -0.01 -0.01 0.04 0.03 0.05 0.36 4 6 0.01 0.04 0.03 0.00 0.04 0.00 0.02 0.00 -0.01 5 1 -0.05 -0.02 -0.19 -0.07 -0.04 -0.28 -0.01 0.00 0.00 6 6 0.05 -0.01 -0.05 0.03 -0.04 0.02 0.03 0.01 0.06 7 1 0.05 -0.01 0.16 -0.09 -0.06 -0.44 -0.13 -0.01 -0.31 8 1 0.29 -0.05 0.33 0.03 -0.01 0.03 -0.15 -0.05 -0.32 9 6 0.06 0.01 0.02 0.02 0.04 -0.03 0.00 0.01 0.07 10 1 -0.04 0.01 -0.16 0.14 0.06 0.42 -0.04 -0.01 -0.34 11 1 0.09 0.05 -0.43 0.01 0.01 -0.04 -0.03 -0.05 -0.36 12 6 -0.01 -0.04 -0.03 0.00 -0.04 0.00 -0.02 0.00 0.01 13 1 0.05 0.02 0.19 0.07 0.04 0.28 0.01 0.00 0.00 14 6 -0.05 0.01 0.05 -0.03 0.04 -0.02 -0.03 -0.01 -0.06 15 1 -0.05 0.01 -0.16 0.09 0.06 0.44 0.13 0.01 0.31 16 1 -0.29 0.05 -0.33 -0.03 0.01 -0.03 0.15 0.05 0.32 22 23 24 AU AU AG Frequencies -- 1266.6742 1368.2818 1391.4407 Red. masses -- 1.3422 1.4600 1.8728 Frc consts -- 1.2688 1.6104 2.1363 IR Inten -- 6.2083 2.9373 0.0000 Raman Activ -- 0.0000 0.0000 23.7826 Depolar (P) -- 0.0000 0.0000 0.2107 Depolar (U) -- 0.0000 0.0000 0.3481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.08 -0.05 -0.05 0.00 0.00 -0.08 0.02 2 1 -0.03 -0.02 -0.41 -0.14 -0.04 0.23 -0.33 -0.04 0.28 3 1 -0.09 -0.10 -0.23 -0.05 -0.03 0.16 0.07 0.07 -0.13 4 6 -0.01 -0.01 -0.03 0.09 0.00 -0.03 -0.01 0.15 -0.05 5 1 -0.01 0.00 -0.02 0.50 -0.01 -0.13 0.00 0.17 0.00 6 6 0.06 0.01 0.06 -0.04 0.05 0.03 0.01 -0.08 0.01 7 1 -0.18 -0.01 -0.37 -0.23 0.05 -0.14 0.42 -0.06 0.08 8 1 -0.04 -0.11 -0.25 -0.12 0.04 -0.11 -0.12 0.08 -0.08 9 6 -0.02 0.02 0.08 -0.05 -0.05 0.00 0.00 0.08 -0.02 10 1 -0.03 -0.02 -0.41 -0.14 -0.04 0.23 0.33 0.04 -0.28 11 1 -0.09 -0.10 -0.23 -0.05 -0.03 0.16 -0.07 -0.07 0.13 12 6 -0.01 -0.01 -0.03 0.09 0.00 -0.03 0.01 -0.15 0.05 13 1 -0.01 0.00 -0.02 0.50 -0.01 -0.13 0.00 -0.17 0.00 14 6 0.06 0.01 0.06 -0.04 0.05 0.03 -0.01 0.08 -0.01 15 1 -0.18 -0.01 -0.37 -0.23 0.05 -0.14 -0.42 0.06 -0.08 16 1 -0.04 -0.11 -0.25 -0.12 0.04 -0.11 0.12 -0.08 0.08 25 26 27 AG AU AU Frequencies -- 1412.4074 1414.2792 1575.5874 Red. masses -- 1.3649 1.9615 1.3997 Frc consts -- 1.6043 2.3116 2.0473 IR Inten -- 0.0000 1.1713 4.9293 Raman Activ -- 26.1066 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.05 0.03 -0.02 -0.08 0.04 -0.02 0.03 -0.02 2 1 -0.17 -0.05 0.12 -0.34 -0.05 0.21 -0.14 0.03 0.04 3 1 -0.04 -0.05 -0.04 0.03 0.03 -0.22 -0.16 -0.22 0.14 4 6 0.07 0.00 -0.02 -0.01 0.15 -0.05 0.12 0.00 -0.03 5 1 0.60 -0.01 -0.16 0.00 0.18 -0.01 -0.48 0.01 0.13 6 6 -0.05 0.05 -0.01 0.03 -0.08 0.03 -0.01 -0.03 0.02 7 1 -0.21 0.05 -0.02 0.40 -0.06 0.01 -0.14 -0.03 0.03 8 1 -0.02 0.05 0.06 -0.14 0.03 -0.18 -0.20 0.23 -0.04 9 6 0.04 0.05 -0.03 -0.02 -0.08 0.04 -0.02 0.03 -0.02 10 1 0.17 0.05 -0.12 -0.34 -0.05 0.21 -0.14 0.03 0.04 11 1 0.04 0.05 0.04 0.03 0.03 -0.22 -0.16 -0.22 0.14 12 6 -0.07 0.00 0.02 -0.01 0.15 -0.05 0.12 0.00 -0.03 13 1 -0.60 0.01 0.16 0.00 0.18 -0.01 -0.48 0.01 0.13 14 6 0.05 -0.05 0.01 0.03 -0.08 0.03 -0.01 -0.03 0.02 15 1 0.21 -0.05 0.02 0.40 -0.06 0.01 -0.14 -0.03 0.03 16 1 0.02 -0.05 -0.06 -0.14 0.03 -0.18 -0.20 0.23 -0.04 28 29 30 AG AU AU Frequencies -- 1606.1524 1677.8557 1679.5681 Red. masses -- 1.2433 1.4324 1.2237 Frc consts -- 1.8897 2.3759 2.0339 IR Inten -- 0.0000 0.2142 11.4081 Raman Activ -- 18.3100 0.0000 0.0000 Depolar (P) -- 0.7500 0.0000 0.0000 Depolar (U) -- 0.8571 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.07 0.02 0.00 -0.06 -0.03 0.02 2 1 0.27 -0.03 0.01 -0.34 0.05 -0.01 0.34 -0.06 -0.02 3 1 0.18 0.30 -0.08 -0.09 -0.27 -0.03 0.15 0.33 -0.07 4 6 -0.09 0.00 0.03 -0.09 0.00 0.02 0.00 0.02 -0.02 5 1 0.29 0.00 -0.08 0.20 0.00 -0.05 -0.01 0.03 0.00 6 6 0.00 0.02 0.01 0.07 -0.03 -0.03 0.05 -0.03 -0.01 7 1 0.23 0.02 -0.14 -0.32 -0.04 0.19 -0.29 -0.05 0.14 8 1 0.19 -0.30 -0.01 -0.07 0.30 0.06 -0.15 0.32 0.00 9 6 0.00 0.02 0.01 0.07 0.02 0.00 -0.06 -0.03 0.02 10 1 -0.27 0.03 -0.01 -0.34 0.05 -0.01 0.34 -0.06 -0.02 11 1 -0.18 -0.30 0.08 -0.09 -0.27 -0.03 0.15 0.33 -0.07 12 6 0.09 0.00 -0.03 -0.09 0.00 0.02 0.00 0.02 -0.02 13 1 -0.29 0.00 0.08 0.20 0.00 -0.05 -0.01 0.03 0.00 14 6 0.00 -0.02 -0.01 0.07 -0.03 -0.03 0.05 -0.03 -0.01 15 1 -0.23 -0.02 0.14 -0.32 -0.04 0.19 -0.29 -0.05 0.14 16 1 -0.19 0.30 0.01 -0.07 0.30 0.06 -0.15 0.32 0.00 31 32 33 AG AG AU Frequencies -- 1680.8151 1732.3695 3299.2313 Red. masses -- 1.2188 2.5208 1.0606 Frc consts -- 2.0287 4.4574 6.8020 IR Inten -- 0.0000 0.0000 18.9407 Raman Activ -- 18.7891 3.4233 0.0000 Depolar (P) -- 0.7471 0.7500 0.0000 Depolar (U) -- 0.8552 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 0.11 0.03 -0.05 -0.03 -0.01 0.00 2 1 -0.33 0.06 0.02 -0.32 0.07 0.05 0.01 0.26 -0.02 3 1 -0.15 -0.33 0.06 -0.02 -0.22 0.01 0.33 -0.18 0.00 4 6 0.00 -0.02 0.02 -0.19 0.00 0.05 0.00 -0.02 0.01 5 1 0.00 -0.03 0.01 0.33 0.00 -0.09 -0.02 0.28 -0.07 6 6 -0.06 0.04 0.01 0.12 -0.03 -0.01 0.03 -0.01 -0.01 7 1 0.30 0.05 -0.15 -0.30 -0.06 0.11 -0.01 0.25 -0.01 8 1 0.15 -0.33 -0.02 -0.02 0.22 0.00 -0.29 -0.17 0.17 9 6 -0.05 -0.03 0.02 -0.11 -0.03 0.05 -0.03 -0.01 0.00 10 1 0.33 -0.06 -0.02 0.32 -0.07 -0.05 0.01 0.26 -0.02 11 1 0.15 0.33 -0.06 0.02 0.22 -0.01 0.33 -0.18 0.00 12 6 0.00 0.02 -0.02 0.19 0.00 -0.05 0.00 -0.02 0.01 13 1 0.00 0.03 -0.01 -0.33 0.00 0.09 -0.02 0.28 -0.07 14 6 0.06 -0.04 -0.01 -0.12 0.03 0.01 0.03 -0.01 -0.01 15 1 -0.30 -0.05 0.15 0.30 0.06 -0.11 -0.01 0.25 -0.01 16 1 -0.15 0.33 0.02 0.02 -0.22 0.00 -0.29 -0.17 0.17 34 35 36 AG AG AU Frequencies -- 3299.8043 3303.9524 3306.1657 Red. masses -- 1.0589 1.0638 1.0571 Frc consts -- 6.7932 6.8419 6.8078 IR Inten -- 0.0000 0.0000 42.1727 Raman Activ -- 48.5127 145.6752 0.0000 Depolar (P) -- 0.7494 0.2812 0.0000 Depolar (U) -- 0.8568 0.4390 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 2 1 0.01 0.33 -0.02 0.01 0.22 -0.02 -0.02 -0.34 0.02 3 1 0.33 -0.19 0.00 0.30 -0.16 0.01 -0.32 0.18 -0.01 4 6 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 0.00 5 1 0.00 0.00 0.00 -0.02 0.38 -0.10 0.00 0.00 0.00 6 6 -0.03 0.01 0.01 0.02 -0.01 -0.01 0.03 -0.02 -0.01 7 1 0.01 -0.32 0.01 -0.01 0.23 -0.01 -0.01 0.34 -0.01 8 1 0.29 0.17 -0.16 -0.27 -0.16 0.16 -0.28 -0.17 0.17 9 6 0.03 0.01 0.00 0.03 0.01 0.00 0.03 0.01 0.00 10 1 -0.01 -0.33 0.02 -0.01 -0.22 0.02 -0.02 -0.34 0.02 11 1 -0.33 0.19 0.00 -0.30 0.16 -0.01 -0.32 0.18 -0.01 12 6 0.00 0.00 0.00 0.00 0.03 -0.01 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.02 -0.38 0.10 0.00 0.00 0.00 14 6 0.03 -0.01 -0.01 -0.02 0.01 0.01 0.03 -0.02 -0.01 15 1 -0.01 0.32 -0.01 0.01 -0.23 0.01 -0.01 0.34 -0.01 16 1 -0.29 -0.17 0.16 0.27 0.16 -0.16 -0.28 -0.17 0.17 37 38 39 AU AG AU Frequencies -- 3316.5724 3319.2263 3372.5255 Red. masses -- 1.0875 1.0832 1.1146 Frc consts -- 7.0480 7.0311 7.4694 IR Inten -- 26.8968 0.0000 6.2880 Raman Activ -- 0.0000 323.5830 0.0000 Depolar (P) -- 0.0000 0.1380 0.0000 Depolar (U) -- 0.0000 0.2425 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.00 0.01 0.02 0.00 0.02 -0.04 0.00 2 1 -0.01 -0.22 0.01 -0.02 -0.27 0.02 0.03 0.37 -0.02 3 1 -0.08 0.04 0.00 -0.13 0.07 0.00 -0.30 0.16 0.00 4 6 0.00 -0.05 0.01 0.00 -0.05 0.01 0.00 0.00 0.00 5 1 -0.03 0.60 -0.15 -0.03 0.54 -0.14 0.00 0.00 0.00 6 6 -0.01 0.02 0.00 -0.01 0.02 0.00 0.02 0.04 -0.01 7 1 0.01 -0.22 0.01 0.01 -0.27 0.01 0.02 -0.36 0.01 8 1 0.07 0.04 -0.04 0.11 0.07 -0.07 -0.26 -0.15 0.15 9 6 0.01 0.02 0.00 -0.01 -0.02 0.00 0.02 -0.04 0.00 10 1 -0.01 -0.22 0.01 0.02 0.27 -0.02 0.03 0.37 -0.02 11 1 -0.08 0.04 0.00 0.13 -0.07 0.00 -0.30 0.16 0.00 12 6 0.00 -0.05 0.01 0.00 0.05 -0.01 0.00 0.00 0.00 13 1 -0.03 0.60 -0.15 0.03 -0.54 0.14 0.00 0.00 0.00 14 6 -0.01 0.02 0.00 0.01 -0.02 0.00 0.02 0.04 -0.01 15 1 0.01 -0.22 0.01 -0.01 0.27 -0.01 0.02 -0.36 0.01 16 1 0.07 0.04 -0.04 -0.11 -0.07 0.07 -0.26 -0.15 0.15 40 41 42 AG AG AU Frequencies -- 3378.0730 3378.5897 3383.0344 Red. masses -- 1.1145 1.1137 1.1122 Frc consts -- 7.4929 7.4900 7.4997 IR Inten -- 0.0000 0.0000 43.3463 Raman Activ -- 121.6268 96.7519 0.0000 Depolar (P) -- 0.6517 0.7360 0.0000 Depolar (U) -- 0.7891 0.8479 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 2 1 0.04 0.45 -0.03 -0.02 -0.25 0.01 -0.03 -0.36 0.02 3 1 -0.37 0.19 0.00 0.18 -0.09 0.00 0.27 -0.14 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.01 0.16 -0.04 -0.01 0.05 -0.01 0.01 -0.16 0.04 6 6 -0.01 -0.03 0.01 -0.02 -0.05 0.02 0.02 0.04 -0.01 7 1 -0.02 0.21 -0.01 -0.03 0.47 -0.01 0.03 -0.37 0.01 8 1 0.16 0.09 -0.09 0.32 0.18 -0.19 -0.25 -0.14 0.14 9 6 -0.03 0.05 0.00 0.01 -0.03 0.00 -0.02 0.04 0.00 10 1 -0.04 -0.45 0.03 0.02 0.25 -0.01 -0.03 -0.36 0.02 11 1 0.37 -0.19 0.00 -0.18 0.09 0.00 0.27 -0.14 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.01 -0.16 0.04 0.01 -0.05 0.01 0.01 -0.16 0.04 14 6 0.01 0.03 -0.01 0.02 0.05 -0.02 0.02 0.04 -0.01 15 1 0.02 -0.21 0.01 0.03 -0.47 0.01 0.03 -0.37 0.01 16 1 -0.16 -0.09 0.09 -0.32 -0.18 0.19 -0.25 -0.14 0.14 ------------------- - 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 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.18847 447.97455 730.97602 X 0.25199 0.96687 0.04080 Y -0.10817 -0.01375 0.99404 Z 0.96167 -0.25490 0.10112 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22029 0.19335 0.11849 Rotational constants (GHZ): 4.59002 4.02867 2.46895 1 imaginary frequencies ignored. Zero-point vibrational energy 400677.5 (Joules/Mol) 95.76422 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 300.87 568.04 602.64 606.66 714.36 (Kelvin) 759.03 825.99 1260.31 1260.93 1302.08 1308.27 1465.65 1564.56 1578.91 1593.27 1633.64 1635.47 1675.91 1757.31 1794.10 1822.46 1968.65 2001.97 2032.14 2034.83 2266.92 2310.89 2414.06 2416.52 2418.32 2492.49 4746.85 4747.68 4753.64 4756.83 4771.80 4775.62 4852.31 4860.29 4861.03 4867.43 Zero-point correction= 0.152610 (Hartree/Particle) Thermal correction to Energy= 0.157973 Thermal correction to Enthalpy= 0.158918 Thermal correction to Gibbs Free Energy= 0.124100 Sum of electronic and zero-point Energies= -231.466711 Sum of electronic and thermal Energies= -231.461347 Sum of electronic and thermal Enthalpies= -231.460403 Sum of electronic and thermal Free Energies= -231.495221 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.130 20.860 73.281 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.357 Vibrational 97.352 14.898 7.794 Vibration 1 0.642 1.827 2.051 Vibration 2 0.762 1.481 0.982 Vibration 3 0.782 1.429 0.896 Vibration 4 0.784 1.423 0.886 Vibration 5 0.852 1.258 0.667 Vibration 6 0.883 1.189 0.593 Vibration 7 0.930 1.087 0.496 Q Log10(Q) Ln(Q) Total Bot 0.828458D-57 -57.081729 -131.435539 Total V=0 0.129972D+14 13.113848 30.195751 Vib (Bot) 0.220673D-69 -69.656252 -160.389447 Vib (Bot) 1 0.950121D+00 -0.022221 -0.051165 Vib (Bot) 2 0.453160D+00 -0.343749 -0.791511 Vib (Bot) 3 0.419581D+00 -0.377184 -0.868498 Vib (Bot) 4 0.415906D+00 -0.381005 -0.877297 Vib (Bot) 5 0.332042D+00 -0.478807 -1.102493 Vib (Bot) 6 0.303843D+00 -0.517351 -1.191244 Vib (Bot) 7 0.266998D+00 -0.573492 -1.320514 Vib (V=0) 0.346199D+01 0.539326 1.241844 Vib (V=0) 1 0.157365D+01 0.196909 0.453400 Vib (V=0) 2 0.117480D+01 0.069964 0.161097 Vib (V=0) 3 0.115272D+01 0.061725 0.142128 Vib (V=0) 4 0.115037D+01 0.060836 0.140081 Vib (V=0) 5 0.110021D+01 0.041476 0.095501 Vib (V=0) 6 0.108508D+01 0.035462 0.081655 Vib (V=0) 7 0.106682D+01 0.028092 0.064685 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128447D+06 5.108725 11.763274 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000067016 0.000240025 -0.000107137 2 1 -0.000050473 0.000001614 0.000028795 3 1 -0.000016573 -0.000027041 0.000022538 4 6 -0.000069336 -0.000222636 -0.000292904 5 1 0.000017596 -0.000000585 0.000003292 6 6 -0.000039484 0.000174963 -0.000141586 7 1 0.000042316 0.000008032 -0.000000617 8 1 -0.000006603 0.000016943 0.000025297 9 6 -0.000067016 -0.000240025 0.000107137 10 1 0.000050473 -0.000001614 -0.000028795 11 1 0.000016573 0.000027041 -0.000022538 12 6 0.000069336 0.000222636 0.000292904 13 1 -0.000017596 0.000000585 -0.000003292 14 6 0.000039484 -0.000174963 0.000141586 15 1 -0.000042316 -0.000008032 0.000000617 16 1 0.000006603 -0.000016943 -0.000025297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292904 RMS 0.000106850 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000215624 RMS 0.000051205 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 --- -0.07443 0.00543 0.01085 0.01455 0.01664 Eigenvalues --- 0.02069 0.02890 0.03078 0.04503 0.04654 Eigenvalues --- 0.04983 0.05226 0.06165 0.06292 0.06399 Eigenvalues --- 0.06668 0.06715 0.06833 0.07130 0.08312 Eigenvalues --- 0.08362 0.08699 0.10383 0.12715 0.13942 Eigenvalues --- 0.16251 0.17229 0.18062 0.36661 0.38824 Eigenvalues --- 0.38919 0.39061 0.39135 0.39257 0.39263 Eigenvalues --- 0.39642 0.39718 0.39825 0.39826 0.47185 Eigenvalues --- 0.51490 0.54423 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R12 R6 1 0.55178 -0.55178 -0.14737 0.14737 0.14737 R14 D4 D36 D17 D39 1 -0.14737 0.11241 0.11241 0.11222 0.11222 Angle between quadratic step and forces= 44.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117631 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 1.32D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R2 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R3 2.62515 -0.00001 0.00000 0.00018 0.00018 2.62534 R4 3.82100 -0.00022 0.00000 -0.00295 -0.00295 3.81805 R5 2.03313 0.00000 0.00000 -0.00006 -0.00006 2.03306 R6 2.62517 0.00002 0.00000 0.00017 0.00017 2.62534 R7 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R8 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 R9 3.82100 -0.00022 0.00000 -0.00295 -0.00295 3.81805 R10 2.03004 0.00000 0.00000 -0.00002 -0.00002 2.03002 R11 2.03332 0.00000 0.00000 0.00001 0.00001 2.03333 R12 2.62515 -0.00001 0.00000 0.00018 0.00018 2.62534 R13 2.03313 0.00000 0.00000 -0.00006 -0.00006 2.03306 R14 2.62517 0.00002 0.00000 0.00017 0.00017 2.62534 R15 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R16 2.03329 0.00001 0.00000 0.00004 0.00004 2.03333 A1 1.98615 0.00002 0.00000 0.00037 0.00037 1.98651 A2 2.07523 0.00000 0.00000 -0.00049 -0.00049 2.07474 A3 1.68189 0.00007 0.00000 0.00127 0.00127 1.68316 A4 2.07726 -0.00001 0.00000 -0.00019 -0.00019 2.07708 A5 1.75494 0.00001 0.00000 0.00034 0.00034 1.75528 A6 1.77858 -0.00009 0.00000 -0.00096 -0.00096 1.77762 A7 2.06237 0.00000 0.00000 0.00046 0.00047 2.06283 A8 2.10408 0.00001 0.00000 -0.00094 -0.00094 2.10314 A9 2.06213 0.00001 0.00000 0.00070 0.00070 2.06283 A10 2.07540 -0.00001 0.00000 -0.00065 -0.00065 2.07474 A11 2.07689 0.00000 0.00000 0.00019 0.00019 2.07708 A12 1.77804 -0.00003 0.00000 -0.00042 -0.00042 1.77762 A13 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 A14 1.68211 0.00007 0.00000 0.00105 0.00105 1.68316 A15 1.75493 -0.00003 0.00000 0.00035 0.00035 1.75528 A16 1.68189 0.00007 0.00000 0.00127 0.00127 1.68316 A17 1.75494 0.00001 0.00000 0.00034 0.00034 1.75528 A18 1.77858 -0.00009 0.00000 -0.00096 -0.00096 1.77762 A19 1.98615 0.00002 0.00000 0.00037 0.00037 1.98651 A20 2.07523 0.00000 0.00000 -0.00049 -0.00049 2.07474 A21 2.07726 -0.00001 0.00000 -0.00019 -0.00019 2.07708 A22 2.06237 0.00000 0.00000 0.00046 0.00047 2.06283 A23 2.10408 0.00001 0.00000 -0.00094 -0.00094 2.10314 A24 2.06213 0.00001 0.00000 0.00070 0.00070 2.06283 A25 1.77804 -0.00003 0.00000 -0.00042 -0.00042 1.77762 A26 1.68211 0.00007 0.00000 0.00105 0.00105 1.68316 A27 1.75493 -0.00003 0.00000 0.00035 0.00035 1.75528 A28 2.07540 -0.00001 0.00000 -0.00065 -0.00065 2.07474 A29 2.07689 0.00000 0.00000 0.00019 0.00019 2.07708 A30 1.98658 0.00000 0.00000 -0.00007 -0.00007 1.98651 D1 -2.87101 0.00002 0.00000 -0.00002 -0.00002 -2.87104 D2 0.62592 -0.00006 0.00000 -0.00090 -0.00090 0.62503 D3 -0.31509 0.00003 0.00000 -0.00047 -0.00047 -0.31557 D4 -3.10134 -0.00005 0.00000 -0.00135 -0.00135 -3.10269 D5 1.59301 -0.00001 0.00000 -0.00077 -0.00077 1.59224 D6 -1.19324 -0.00009 0.00000 -0.00164 -0.00164 -1.19488 D7 -1.16034 0.00003 0.00000 0.00195 0.00195 -1.15839 D8 3.00448 0.00003 0.00000 0.00242 0.00242 3.00690 D9 0.98451 0.00002 0.00000 0.00214 0.00214 0.98665 D10 3.10337 -0.00001 0.00000 0.00117 0.00117 3.10454 D11 0.98501 -0.00001 0.00000 0.00164 0.00164 0.98665 D12 -1.03497 -0.00003 0.00000 0.00136 0.00136 -1.03361 D13 0.95792 0.00003 0.00000 0.00159 0.00159 0.95951 D14 -1.16044 0.00003 0.00000 0.00206 0.00206 -1.15839 D15 3.10276 0.00002 0.00000 0.00178 0.00178 3.10454 D16 -0.62619 0.00006 0.00000 0.00116 0.00116 -0.62503 D17 3.10052 0.00007 0.00000 0.00216 0.00216 3.10269 D18 1.19295 0.00012 0.00000 0.00193 0.00193 1.19488 D19 2.87070 -0.00001 0.00000 0.00034 0.00034 2.87104 D20 0.31423 0.00000 0.00000 0.00134 0.00134 0.31557 D21 -1.59335 0.00005 0.00000 0.00111 0.00111 -1.59224 D22 1.16034 -0.00003 0.00000 -0.00195 -0.00195 1.15839 D23 -3.10337 0.00001 0.00000 -0.00117 -0.00117 -3.10454 D24 -0.95792 -0.00003 0.00000 -0.00159 -0.00159 -0.95951 D25 -3.00448 -0.00003 0.00000 -0.00242 -0.00242 -3.00690 D26 -0.98501 0.00001 0.00000 -0.00164 -0.00164 -0.98665 D27 1.16044 -0.00003 0.00000 -0.00206 -0.00206 1.15839 D28 -0.98451 -0.00002 0.00000 -0.00214 -0.00214 -0.98665 D29 1.03497 0.00003 0.00000 -0.00136 -0.00136 1.03361 D30 -3.10276 -0.00002 0.00000 -0.00178 -0.00178 -3.10454 D31 -1.59301 0.00001 0.00000 0.00077 0.00077 -1.59224 D32 1.19324 0.00009 0.00000 0.00164 0.00164 1.19488 D33 2.87101 -0.00002 0.00000 0.00002 0.00002 2.87104 D34 -0.62592 0.00006 0.00000 0.00090 0.00090 -0.62503 D35 0.31509 -0.00003 0.00000 0.00047 0.00047 0.31557 D36 3.10134 0.00005 0.00000 0.00135 0.00135 3.10269 D37 -1.19295 -0.00012 0.00000 -0.00193 -0.00193 -1.19488 D38 0.62619 -0.00006 0.00000 -0.00116 -0.00116 0.62503 D39 -3.10052 -0.00007 0.00000 -0.00216 -0.00216 -3.10269 D40 1.59335 -0.00005 0.00000 -0.00111 -0.00111 1.59224 D41 -2.87070 0.00001 0.00000 -0.00034 -0.00034 -2.87104 D42 -0.31423 0.00000 0.00000 -0.00134 -0.00134 -0.31557 Item Value Threshold Converged? Maximum Force 0.000216 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003545 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-1.933706D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-269|Freq|RHF|3-21G|C6H10|AWP13|26-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cha ir_TS_OptFreq_2||0,1|C,1.4245105853,0.1188981836,0.6583433777|H,1.5028 393224,1.1892971919,0.6122314347|H,2.3747338759,-0.3854062318,0.680711 5697|C,0.3452967277,-0.4472251235,1.3251266576|H,0.4000915915,-1.48929 68475,1.5870613223|C,-0.9072698039,0.1516333099,1.2775550554|H,-0.9702 44115,1.2239784719,1.2691615205|H,-1.734005738,-0.3284065729,1.7712951 092|C,-1.4245105853,-0.1188981836,-0.6583433777|H,-1.5028393224,-1.189 2971919,-0.6122314347|H,-2.3747338759,0.3854062318,-0.6807115697|C,-0. 3452967277,0.4472251235,-1.3251266576|H,-0.4000915915,1.4892968475,-1. 5870613223|C,0.9072698039,-0.1516333099,-1.2775550554|H,0.970244115,-1 .2239784719,-1.2691615205|H,1.734005738,0.3284065729,-1.7712951092||Ve rsion=EM64W-G09RevD.01|State=1-AG|HF=-231.6193205|RMSD=3.282e-010|RMSF =1.069e-004|ZeroPoint=0.15261|Thermal=0.1579734|Dipole=0.,0.,0.|Dipole Deriv=0.0811601,-0.1129391,0.1216668,0.1069755,0.0928644,0.0601754,0.1 508542,-0.0353903,0.0779347,0.0160943,0.0241005,-0.0179835,-0.0468524, -0.0919221,-0.0278493,-0.0067285,0.0078503,0.0467448,-0.0991519,0.0374 636,-0.0103875,0.0528,0.0267247,0.0080071,-0.070153,-0.0147629,0.12577 14,-0.025843,0.0274444,-0.1867044,-0.0654424,0.0573846,-0.2484354,-0.1 815662,0.1013592,-0.6665751,0.0406479,-0.0011502,0.0346529,0.0290088,- 0.1143708,0.1169851,0.0330547,0.0035342,0.1556999,-0.0361307,0.0834675 ,-0.0537858,-0.060189,0.0925175,0.1073929,-0.0872305,-0.0836854,0.1960 678,0.0344918,-0.020163,0.0240399,0.0236854,-0.0921532,-0.0472085,0.01 4271,0.0191728,0.028769,-0.0112685,-0.0382238,0.0885015,-0.039986,0.02 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38428,4.1665164,1.5298914,-0.7620666,-1.230583,7.0777778,-3.5783002,1. 966615,1.5804271,0.5180994,0.4378308,0.0557724,-0.2021169,1.3694616,2. 4377559,6.2795809,0.3711431,0.7883444,0.4719721,-0.4296878,-0.1114804, 0.6274623,0.6910989,0.8096948,0.353681,9.0531891,-1.9899373,0.7958795, 1.1216073,-0.33129,0.0708248,-2.7018076,2.5924117,-0.8827788,-0.380474 5,0.1488307,-0.1628633,0.1828643,-0.3657477,-0.1120296,1.6610874,-1.29 37755,0.5883553,-0.9396316,-3.9690645,0.1310052,-0.427688,-0.1594605,3 .4157208,-1.6975701,0.4226824,3.2565918,-0.341636,1.1257848,-3.0417551 ,-0.2089739,-0.1790699,-0.098279,3.3354413,-4.6683815,10.1747144,0.496 8394,-1.4009036,0.0495695,0.7474892,-0.0505367,-0.1522892,-0.3243074,0 .826555,-7.81014,-0.3271369,3.4433023,-1.6176482,0.3954648,-0.0876549, 0.4550212,-0.0599066,-1.7161458,1.1540641,2.8680142,3.7325578,-1.21925 4,-0.4791366,2.3252296,-4.6544338,1.7976836,0.3004354,-2.4820378,-1.78 81054,0.1956681,2.8614691,2.3240053,0.2358402,-0.2184454,-2.6748683,6. 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 26 15:38:18 2015.