Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5996. 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 27-Nov-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_ Guess_OptFreq_HF_2_ModRed2_der.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,modredundant) freq rhf/3-21g geom=(connectivity) genc hk ---------------------------------------------------------------------- 1/5=1,10=4,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,71=2,116=1,140=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=4,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=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_Frozen2 ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.42487 0.12297 0.65582 H 1.50129 1.19335 0.60681 H 2.37577 -0.38002 0.6793 C 0.34684 -0.44273 1.32512 H 0.40284 -1.48388 1.59027 C -0.90594 0.15585 1.27687 H -0.96844 1.22818 1.26487 H -1.73206 -0.32206 1.77376 C -1.42487 -0.12297 -0.65582 H -1.50129 -1.19335 -0.60681 H -2.37577 0.38002 -0.6793 C -0.34684 0.44273 -1.32512 H -0.40284 1.48388 -1.59027 C 0.90594 -0.15585 -1.27687 H 0.96844 -1.22818 -1.26487 H 1.73206 0.32206 -1.77376 Add virtual bond connecting atoms C9 and C6 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C1 Dist= 3.82D+00. The following ModRedundant input section has been read: B 6 9 2.2000 B B 1 14 2.2000 B Iteration 1 RMS(Cart)= 0.04239709 RMS(Int)= 0.02099290 Iteration 2 RMS(Cart)= 0.02954220 RMS(Int)= 0.00003353 Iteration 3 RMS(Cart)= 0.00004347 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0758 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 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) 2.2 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0758 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 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) 113.823 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8762 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4381 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0053 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5641 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8495 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1902 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5008 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1943 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8785 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0084 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8505 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8199 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.4378 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.5591 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.4381 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.5641 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8495 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.823 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8762 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0053 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1902 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5008 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1943 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8505 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.4378 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5591 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8785 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0084 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8199 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4931 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8116 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0667 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.762 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2335 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.4618 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -66.3725 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 172.2765 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 56.5256 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.8722 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 56.5212 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -59.2297 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.9759 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -66.375 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.8741 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -35.8121 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.7584 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.4623 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 164.4934 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 18.0639 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2322 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 66.3725 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.8722 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.9759 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -172.2765 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -56.5212 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 66.375 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -56.5256 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 59.2297 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -177.8741 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2335 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.4618 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 164.4931 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -35.8116 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 18.0667 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.762 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.4623 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.8121 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7584 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2322 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -164.4934 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.0639 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 1.448065 0.128681 0.742584 2 1 0 1.526182 1.199211 0.699915 3 1 0 2.398174 -0.375937 0.763157 4 6 0 0.369086 -0.439274 1.408435 5 1 0 0.423422 -1.482063 1.667421 6 6 0 -0.882741 0.161555 1.363638 7 1 0 -0.943548 1.234043 1.357980 8 1 0 -1.709661 -0.317982 1.857624 9 6 0 -1.448065 -0.128681 -0.742584 10 1 0 -1.526182 -1.199211 -0.699915 11 1 0 -2.398174 0.375937 -0.763157 12 6 0 -0.369086 0.439274 -1.408435 13 1 0 -0.423422 1.482063 -1.667421 14 6 0 0.882741 -0.161555 -1.363638 15 1 0 0.943548 -1.234043 -1.357980 16 1 0 1.709661 0.317982 -1.857624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074224 0.000000 3 H 1.075998 1.801516 0.000000 4 C 1.389290 2.127324 2.130163 0.000000 5 H 2.121252 3.056366 2.437386 1.075841 0.000000 6 C 2.412353 2.705581 3.378444 1.389271 2.121280 7 H 2.705614 2.556136 3.756722 2.127333 3.056402 8 H 3.378469 3.756707 4.251532 2.130181 2.437479 9 C 3.264893 3.562337 4.137867 2.832911 3.337998 10 H 3.562337 4.126606 4.268364 2.935078 3.079812 11 H 4.137867 4.268364 5.089195 3.610832 4.161884 12 C 2.832911 2.935078 3.610832 3.041627 3.712208 13 H 3.337998 3.079812 4.161884 3.712208 4.541405 14 C 2.200000 2.554202 2.620258 2.832906 3.337968 15 H 2.554198 3.239617 2.711366 2.935083 3.079788 16 H 2.620181 2.711316 2.797153 3.610778 4.161792 6 7 8 9 10 6 C 0.000000 7 H 1.074225 0.000000 8 H 1.075999 1.801486 0.000000 9 C 2.200000 2.554198 2.620181 0.000000 10 H 2.554202 3.239617 2.711316 1.074224 0.000000 11 H 2.620258 2.711366 2.797153 1.075998 1.801516 12 C 2.832906 2.935083 3.610778 1.389290 2.127324 13 H 3.337968 3.079788 4.161792 2.121252 3.056366 14 C 3.264868 3.562335 4.137819 2.412353 2.705581 15 H 3.562335 4.126623 4.268348 2.705614 2.556136 16 H 4.137819 4.268348 5.089133 3.378469 3.756707 11 12 13 14 15 11 H 0.000000 12 C 2.130163 0.000000 13 H 2.437386 1.075841 0.000000 14 C 3.378444 1.389271 2.121280 0.000000 15 H 3.756722 2.127333 3.056402 1.074225 0.000000 16 H 4.251532 2.130181 2.437479 1.075999 1.801486 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 1.448065 0.128681 0.742584 2 1 0 1.526182 1.199211 0.699915 3 1 0 2.398174 -0.375937 0.763157 4 6 0 0.369086 -0.439274 1.408435 5 1 0 0.423422 -1.482063 1.667421 6 6 0 -0.882741 0.161555 1.363638 7 1 0 -0.943548 1.234043 1.357980 8 1 0 -1.709661 -0.317982 1.857624 9 6 0 -1.448065 -0.128681 -0.742584 10 1 0 -1.526182 -1.199211 -0.699915 11 1 0 -2.398174 0.375937 -0.763157 12 6 0 -0.369086 0.439274 -1.408435 13 1 0 -0.423422 1.482063 -1.667421 14 6 0 0.882741 -0.161555 -1.363638 15 1 0 0.943548 -1.234043 -1.357980 16 1 0 1.709661 0.317982 -1.857624 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5804701 3.5479042 2.2828422 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 226.2292261749 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= 8.41D-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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AG) (AU) (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) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=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) = -231.612131256 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0026 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= 4.46D-02 9.27D-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= 2.08D-03 2.02D-02. 24 vectors produced by pass 2 Test12= 4.34D-15 3.70D-09 XBig12= 5.04D-05 1.51D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 4.04D-07 1.11D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 4.47D-09 1.16D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 4.09D-11 1.15D-06. 22 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 3.01D-13 7.51D-08. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 1.82D-15 6.96D-09. InvSVY: IOpt=1 It= 1 EMax= 1.94D-16 Solved reduced A of dimension 170 with 27 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) Virtual (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AG) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17253 -11.17189 -11.17165 -11.17139 -11.15578 Alpha occ. eigenvalues -- -11.15573 -1.08597 -1.04008 -0.93701 -0.88045 Alpha occ. eigenvalues -- -0.75791 -0.74637 -0.65089 -0.63465 -0.59842 Alpha occ. eigenvalues -- -0.57469 -0.52525 -0.50786 -0.50576 -0.49970 Alpha occ. eigenvalues -- -0.47499 -0.30755 -0.30174 Alpha virt. eigenvalues -- 0.15749 0.16143 0.28282 0.28826 0.31676 Alpha virt. eigenvalues -- 0.31729 0.32851 0.32924 0.37658 0.38344 Alpha virt. eigenvalues -- 0.38634 0.38778 0.41578 0.52786 0.53871 Alpha virt. eigenvalues -- 0.56992 0.57621 0.87242 0.87511 0.88415 Alpha virt. eigenvalues -- 0.93489 0.99232 0.99548 1.05502 1.07048 Alpha virt. eigenvalues -- 1.07410 1.09321 1.11990 1.12946 1.18442 Alpha virt. eigenvalues -- 1.24734 1.28923 1.29827 1.31149 1.33175 Alpha virt. eigenvalues -- 1.34325 1.38212 1.39881 1.40751 1.42827 Alpha virt. eigenvalues -- 1.44045 1.48718 1.59554 1.60341 1.64376 Alpha virt. eigenvalues -- 1.74394 1.87031 1.94047 2.20400 2.26382 Alpha virt. eigenvalues -- 2.64017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294444 0.394438 0.387546 0.437657 -0.041699 -0.109660 2 H 0.394438 0.476630 -0.025648 -0.051551 0.002319 -0.000072 3 H 0.387546 -0.025648 0.479499 -0.046245 -0.002438 0.003364 4 C 0.437657 -0.051551 -0.046245 5.266792 0.405333 0.437664 5 H -0.041699 0.002319 -0.002438 0.405333 0.467485 -0.041693 6 C -0.109660 -0.000072 0.003364 0.437664 -0.041693 5.294431 7 H -0.000074 0.001912 -0.000027 -0.051548 0.002319 0.394439 8 H 0.003364 -0.000027 -0.000062 -0.046241 -0.002437 0.387545 9 C -0.017420 0.000281 0.000138 -0.032385 0.000115 0.106753 10 H 0.000281 0.000000 -0.000006 -0.003222 0.000189 -0.010997 11 H 0.000138 -0.000006 0.000000 0.000432 -0.000007 -0.006876 12 C -0.032385 -0.003222 0.000432 -0.030531 -0.000057 -0.032384 13 H 0.000115 0.000189 -0.000007 -0.000057 0.000002 0.000115 14 C 0.106753 -0.010997 -0.006876 -0.032384 0.000115 -0.017421 15 H -0.010997 0.000397 -0.000157 -0.003222 0.000189 0.000281 16 H -0.006877 -0.000157 0.000047 0.000432 -0.000007 0.000138 7 8 9 10 11 12 1 C -0.000074 0.003364 -0.017420 0.000281 0.000138 -0.032385 2 H 0.001912 -0.000027 0.000281 0.000000 -0.000006 -0.003222 3 H -0.000027 -0.000062 0.000138 -0.000006 0.000000 0.000432 4 C -0.051548 -0.046241 -0.032385 -0.003222 0.000432 -0.030531 5 H 0.002319 -0.002437 0.000115 0.000189 -0.000007 -0.000057 6 C 0.394439 0.387545 0.106753 -0.010997 -0.006876 -0.032384 7 H 0.476629 -0.025652 -0.010997 0.000397 -0.000157 -0.003222 8 H -0.025652 0.479498 -0.006877 -0.000157 0.000047 0.000432 9 C -0.010997 -0.006877 5.294444 0.394438 0.387546 0.437657 10 H 0.000397 -0.000157 0.394438 0.476630 -0.025648 -0.051551 11 H -0.000157 0.000047 0.387546 -0.025648 0.479499 -0.046245 12 C -0.003222 0.000432 0.437657 -0.051551 -0.046245 5.266792 13 H 0.000189 -0.000007 -0.041699 0.002319 -0.002438 0.405333 14 C 0.000281 0.000138 -0.109660 -0.000072 0.003364 0.437664 15 H 0.000000 -0.000006 -0.000074 0.001912 -0.000027 -0.051548 16 H -0.000006 0.000000 0.003364 -0.000027 -0.000062 -0.046241 13 14 15 16 1 C 0.000115 0.106753 -0.010997 -0.006877 2 H 0.000189 -0.010997 0.000397 -0.000157 3 H -0.000007 -0.006876 -0.000157 0.000047 4 C -0.000057 -0.032384 -0.003222 0.000432 5 H 0.000002 0.000115 0.000189 -0.000007 6 C 0.000115 -0.017421 0.000281 0.000138 7 H 0.000189 0.000281 0.000000 -0.000006 8 H -0.000007 0.000138 -0.000006 0.000000 9 C -0.041699 -0.109660 -0.000074 0.003364 10 H 0.002319 -0.000072 0.001912 -0.000027 11 H -0.002438 0.003364 -0.000027 -0.000062 12 C 0.405333 0.437664 -0.051548 -0.046241 13 H 0.467485 -0.041693 0.002319 -0.002437 14 C -0.041693 5.294431 0.394439 0.387545 15 H 0.002319 0.394439 0.476629 -0.025652 16 H -0.002437 0.387545 -0.025652 0.479498 Mulliken charges: 1 1 C -0.405627 2 H 0.215514 3 H 0.210439 4 C -0.250924 5 H 0.210270 6 C -0.405627 7 H 0.215514 8 H 0.210441 9 C -0.405627 10 H 0.215514 11 H 0.210439 12 C -0.250924 13 H 0.210270 14 C -0.405627 15 H 0.215514 16 H 0.210441 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.020326 4 C -0.040654 6 C 0.020328 9 C 0.020326 12 C -0.040654 14 C 0.020328 APT charges: 1 1 C -0.994739 2 H 0.410066 3 H 0.534601 4 C -0.371963 5 H 0.472111 6 C -0.994754 7 H 0.410085 8 H 0.534592 9 C -0.994739 10 H 0.410066 11 H 0.534601 12 C -0.371963 13 H 0.472111 14 C -0.994754 15 H 0.410085 16 H 0.534592 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.050071 4 C 0.100148 6 C -0.050076 9 C -0.050071 12 C 0.100148 14 C -0.050076 Electronic spatial extent (au): = 603.8932 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= -36.4466 YY= -36.4114 ZZ= -43.1656 XY= -0.2634 XZ= -1.9425 YZ= -0.9617 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2280 YY= 2.2631 ZZ= -4.4911 XY= -0.2634 XZ= -1.9425 YZ= -0.9617 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= -315.9285 YYYY= -88.7381 ZZZZ= -443.5254 XXXY= 2.5074 XXXZ= -11.8992 YYYX= 4.7827 YYYZ= 11.7615 ZZZX= -24.5154 ZZZY= 6.6263 XXYY= -69.1319 XXZZ= -121.6202 YYZZ= -77.8523 XXYZ= 1.4562 YYXZ= -2.3466 ZZXY= 1.6738 N-N= 2.262292261749D+02 E-N=-9.906400167693D+02 KE= 2.310138616602D+02 Symmetry AG KE= 1.141674622142D+02 Symmetry AU KE= 1.168463994461D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 72.839 -2.282 47.693 -2.163 -7.201 65.707 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 -0.000361168 -0.002213792 -0.001964577 2 1 -0.001966415 -0.000259467 -0.004863745 3 1 -0.000573734 -0.000385704 -0.002202386 4 6 -0.004927144 0.001650381 -0.018636822 5 1 0.000100767 0.000139718 0.000389786 6 6 -0.000749420 -0.002204196 -0.001871470 7 1 -0.000715124 -0.000277394 -0.005196381 8 1 -0.000602471 -0.000388982 -0.002188648 9 6 0.000361168 0.002213792 0.001964577 10 1 0.001966415 0.000259467 0.004863745 11 1 0.000573734 0.000385704 0.002202386 12 6 0.004927144 -0.001650381 0.018636822 13 1 -0.000100767 -0.000139718 -0.000389786 14 6 0.000749420 0.002204196 0.001871470 15 1 0.000715124 0.000277394 0.005196381 16 1 0.000602471 0.000388982 0.002188648 ------------------------------------------------------------------- Cartesian Forces: Max 0.018636822 RMS 0.004369117 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019006769 RMS 0.003458267 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 --- -0.07264 0.00401 0.01002 0.01413 0.01558 Eigenvalues --- 0.01847 0.02668 0.02778 0.03790 0.03872 Eigenvalues --- 0.04556 0.04705 0.05303 0.05324 0.05741 Eigenvalues --- 0.06343 0.06534 0.06568 0.06586 0.06872 Eigenvalues --- 0.07364 0.08150 0.08398 0.11378 0.13913 Eigenvalues --- 0.15231 0.15640 0.17142 0.35439 0.38850 Eigenvalues --- 0.38936 0.39074 0.39121 0.39259 0.39275 Eigenvalues --- 0.39705 0.39820 0.39858 0.39879 0.47532 Eigenvalues --- 0.50255 0.54782 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R3 R6 1 -0.57600 0.57600 -0.13944 0.13944 -0.13943 R14 D39 D17 D36 D4 1 0.13943 -0.09756 -0.09756 -0.09755 -0.09755 RFO step: Lambda0=0.000000000D+00 Lambda=-1.39787084D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.612 Iteration 1 RMS(Cart)= 0.04483376 RMS(Int)= 0.00180049 Iteration 2 RMS(Cart)= 0.00251713 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000695 ClnCor: largest displacement from symmetrization is 5.51D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02999 -0.00021 0.00000 -0.00021 -0.00021 2.02978 R2 2.03334 -0.00037 0.00000 -0.00025 -0.00025 2.03309 R3 2.62538 -0.00324 0.00000 -0.00199 -0.00199 2.62338 R4 4.15740 -0.01901 0.00000 -0.21190 -0.21190 3.94550 R5 2.03305 -0.00004 0.00000 0.00015 0.00015 2.03320 R6 2.62534 -0.00323 0.00000 -0.00197 -0.00197 2.62337 R7 2.02999 -0.00021 0.00000 -0.00021 -0.00021 2.02978 R8 2.03334 -0.00037 0.00000 -0.00025 -0.00025 2.03309 R9 4.15740 -0.01901 0.00000 -0.21190 -0.21190 3.94550 R10 2.02999 -0.00021 0.00000 -0.00021 -0.00021 2.02978 R11 2.03334 -0.00037 0.00000 -0.00025 -0.00025 2.03309 R12 2.62538 -0.00324 0.00000 -0.00199 -0.00199 2.62338 R13 2.03305 -0.00004 0.00000 0.00015 0.00015 2.03320 R14 2.62534 -0.00323 0.00000 -0.00197 -0.00197 2.62337 R15 2.02999 -0.00021 0.00000 -0.00021 -0.00021 2.02978 R16 2.03334 -0.00037 0.00000 -0.00025 -0.00025 2.03309 A1 1.98659 0.00043 0.00000 0.00174 0.00172 1.98831 A2 2.07478 0.00026 0.00000 0.00147 0.00145 2.07623 A3 1.68316 -0.00162 0.00000 -0.00356 -0.00355 1.67961 A4 2.07703 0.00205 0.00000 0.00211 0.00209 2.07913 A5 1.75517 -0.00137 0.00000 -0.00306 -0.00306 1.75212 A6 1.77761 -0.00195 0.00000 -0.00292 -0.00291 1.77469 A7 2.06281 -0.00105 0.00000 -0.00045 -0.00045 2.06236 A8 2.10314 0.00310 0.00000 0.00245 0.00243 2.10557 A9 2.06288 -0.00106 0.00000 -0.00049 -0.00049 2.06239 A10 2.07482 0.00026 0.00000 0.00145 0.00143 2.07626 A11 2.07709 0.00204 0.00000 0.00208 0.00207 2.07915 A12 1.77763 -0.00195 0.00000 -0.00293 -0.00293 1.77470 A13 1.98653 0.00043 0.00000 0.00177 0.00175 1.98828 A14 1.68316 -0.00162 0.00000 -0.00355 -0.00355 1.67961 A15 1.75509 -0.00137 0.00000 -0.00301 -0.00301 1.75208 A16 1.68316 -0.00162 0.00000 -0.00356 -0.00355 1.67961 A17 1.75517 -0.00137 0.00000 -0.00306 -0.00306 1.75212 A18 1.77761 -0.00195 0.00000 -0.00292 -0.00291 1.77469 A19 1.98659 0.00043 0.00000 0.00174 0.00172 1.98831 A20 2.07478 0.00026 0.00000 0.00147 0.00145 2.07623 A21 2.07703 0.00205 0.00000 0.00211 0.00209 2.07913 A22 2.06281 -0.00105 0.00000 -0.00045 -0.00045 2.06236 A23 2.10314 0.00310 0.00000 0.00245 0.00243 2.10557 A24 2.06288 -0.00106 0.00000 -0.00049 -0.00049 2.06239 A25 1.77763 -0.00195 0.00000 -0.00293 -0.00293 1.77470 A26 1.68316 -0.00162 0.00000 -0.00355 -0.00355 1.67961 A27 1.75509 -0.00137 0.00000 -0.00301 -0.00301 1.75208 A28 2.07482 0.00026 0.00000 0.00145 0.00143 2.07626 A29 2.07709 0.00204 0.00000 0.00208 0.00207 2.07915 A30 1.98653 0.00043 0.00000 0.00177 0.00175 1.98828 D1 -2.87095 -0.00256 0.00000 -0.00558 -0.00558 -2.87653 D2 0.62503 -0.00548 0.00000 -0.01017 -0.01018 0.61485 D3 -0.31532 0.00261 0.00000 0.00474 0.00474 -0.31058 D4 -3.10253 -0.00031 0.00000 0.00014 0.00015 -3.10239 D5 1.59233 0.00050 0.00000 -0.00003 -0.00003 1.59229 D6 -1.19488 -0.00242 0.00000 -0.00463 -0.00463 -1.19951 D7 -1.15842 -0.00109 0.00000 0.00000 -0.00001 -1.15842 D8 3.00679 -0.00035 0.00000 0.00034 0.00034 3.00713 D9 0.98656 -0.00009 0.00000 0.00008 0.00008 0.98664 D10 3.10446 -0.00082 0.00000 -0.00022 -0.00022 3.10423 D11 0.98648 -0.00008 0.00000 0.00012 0.00012 0.98660 D12 -1.03375 0.00019 0.00000 -0.00014 -0.00014 -1.03389 D13 0.95951 -0.00183 0.00000 -0.00033 -0.00033 0.95918 D14 -1.15846 -0.00109 0.00000 0.00002 0.00002 -1.15845 D15 3.10449 -0.00083 0.00000 -0.00024 -0.00024 3.10425 D16 -0.62504 0.00548 0.00000 0.01018 0.01018 -0.61486 D17 3.10247 0.00031 0.00000 -0.00011 -0.00012 3.10235 D18 1.19489 0.00242 0.00000 0.00462 0.00462 1.19952 D19 2.87095 0.00256 0.00000 0.00557 0.00558 2.87653 D20 0.31527 -0.00261 0.00000 -0.00472 -0.00472 0.31055 D21 -1.59230 -0.00050 0.00000 0.00002 0.00002 -1.59228 D22 1.15842 0.00109 0.00000 0.00000 0.00001 1.15842 D23 -3.10446 0.00082 0.00000 0.00022 0.00022 -3.10423 D24 -0.95951 0.00183 0.00000 0.00033 0.00033 -0.95918 D25 -3.00679 0.00035 0.00000 -0.00034 -0.00034 -3.00713 D26 -0.98648 0.00008 0.00000 -0.00012 -0.00012 -0.98660 D27 1.15846 0.00109 0.00000 -0.00002 -0.00002 1.15845 D28 -0.98656 0.00009 0.00000 -0.00008 -0.00008 -0.98664 D29 1.03375 -0.00019 0.00000 0.00014 0.00014 1.03389 D30 -3.10449 0.00083 0.00000 0.00024 0.00024 -3.10425 D31 -1.59233 -0.00050 0.00000 0.00003 0.00003 -1.59229 D32 1.19488 0.00242 0.00000 0.00463 0.00463 1.19951 D33 2.87095 0.00256 0.00000 0.00558 0.00558 2.87653 D34 -0.62503 0.00548 0.00000 0.01017 0.01018 -0.61485 D35 0.31532 -0.00261 0.00000 -0.00474 -0.00474 0.31058 D36 3.10253 0.00031 0.00000 -0.00014 -0.00015 3.10239 D37 -1.19489 -0.00242 0.00000 -0.00462 -0.00462 -1.19952 D38 0.62504 -0.00548 0.00000 -0.01018 -0.01018 0.61486 D39 -3.10247 -0.00031 0.00000 0.00011 0.00012 -3.10235 D40 1.59230 0.00050 0.00000 -0.00002 -0.00002 1.59228 D41 -2.87095 -0.00256 0.00000 -0.00557 -0.00558 -2.87653 D42 -0.31527 0.00261 0.00000 0.00472 0.00472 -0.31055 Item Value Threshold Converged? Maximum Force 0.019007 0.000450 NO RMS Force 0.003458 0.000300 NO Maximum Displacement 0.117718 0.001800 NO RMS Displacement 0.047346 0.001200 NO Predicted change in Energy=-6.572310D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.433486 0.125579 0.688355 2 1 0 1.509325 1.195815 0.637743 3 1 0 2.383670 -0.378665 0.707727 4 6 0 0.354145 -0.441136 1.352474 5 1 0 0.409201 -1.483285 1.614200 6 6 0 -0.897179 0.158450 1.309366 7 1 0 -0.959953 1.230640 1.295687 8 1 0 -1.724724 -0.320715 1.802377 9 6 0 -1.433486 -0.125579 -0.688355 10 1 0 -1.509325 -1.195815 -0.637743 11 1 0 -2.383670 0.378665 -0.707727 12 6 0 -0.354145 0.441136 -1.352474 13 1 0 -0.409201 1.483285 -1.614200 14 6 0 0.897179 -0.158450 -1.309366 15 1 0 0.959953 -1.230640 -1.295687 16 1 0 1.724724 0.320715 -1.802377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074113 0.000000 3 H 1.075866 1.802323 0.000000 4 C 1.388235 2.127179 2.130392 0.000000 5 H 2.120093 3.056358 2.437295 1.075921 0.000000 6 C 2.412206 2.705266 3.378526 1.388227 2.120105 7 H 2.705284 2.555668 3.757044 2.127185 3.056374 8 H 3.378537 3.757035 4.252119 2.130402 2.437338 9 C 3.190288 3.487801 4.072318 2.731334 3.246632 10 H 3.487801 4.056970 4.199218 2.828962 2.972310 11 H 4.072318 4.199218 5.030367 3.523086 4.081462 12 C 2.731334 2.828962 3.523086 2.932035 3.617631 13 H 3.246632 2.972310 4.081462 3.617631 4.460145 14 C 2.087867 2.449488 2.515316 2.731335 3.246622 15 H 2.449487 3.150816 2.601248 2.828970 2.972306 16 H 2.515282 2.601227 2.687743 3.523065 4.081424 6 7 8 9 10 6 C 0.000000 7 H 1.074113 0.000000 8 H 1.075867 1.802307 0.000000 9 C 2.087867 2.449487 2.515282 0.000000 10 H 2.449488 3.150816 2.601227 1.074113 0.000000 11 H 2.515316 2.601248 2.687743 1.075866 1.802323 12 C 2.731335 2.828970 3.523065 1.388235 2.127179 13 H 3.246622 2.972306 4.081424 2.120093 3.056358 14 C 3.190284 3.487809 4.072303 2.412206 2.705266 15 H 3.487809 4.056989 4.199221 2.705284 2.555668 16 H 4.072303 4.199221 5.030346 3.378537 3.757035 11 12 13 14 15 11 H 0.000000 12 C 2.130392 0.000000 13 H 2.437295 1.075921 0.000000 14 C 3.378526 1.388227 2.120105 0.000000 15 H 3.757044 2.127185 3.056374 1.074113 0.000000 16 H 4.252119 2.130402 2.437338 1.075867 1.802307 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 1.433486 0.125579 0.688355 2 1 0 1.509325 1.195815 0.637743 3 1 0 2.383670 -0.378665 0.707727 4 6 0 0.354145 -0.441136 1.352474 5 1 0 0.409201 -1.483285 1.614200 6 6 0 -0.897179 0.158450 1.309366 7 1 0 -0.959953 1.230640 1.295687 8 1 0 -1.724724 -0.320715 1.802377 9 6 0 -1.433486 -0.125579 -0.688355 10 1 0 -1.509325 -1.195815 -0.637743 11 1 0 -2.383670 0.378665 -0.707727 12 6 0 -0.354145 0.441136 -1.352474 13 1 0 -0.409201 1.483285 -1.614200 14 6 0 0.897179 -0.158450 -1.309366 15 1 0 0.959953 -1.230640 -1.295687 16 1 0 1.724724 0.320715 -1.802377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5862713 3.8519355 2.4035200 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 229.7659868411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.07D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2_ModRed2_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001096 0.000017 0.000292 Ang= -0.13 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618359474 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0020 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 -0.000370269 -0.000828241 -0.002198374 2 1 -0.000666477 -0.000093002 -0.001655600 3 1 -0.000209257 -0.000128795 -0.000702011 4 6 -0.001653919 0.000234392 -0.006243732 5 1 0.000038774 0.000065286 0.000150476 6 6 -0.000806623 -0.000820381 -0.002087266 7 1 -0.000245008 -0.000099025 -0.001767590 8 1 -0.000168324 -0.000131234 -0.000709903 9 6 0.000370269 0.000828241 0.002198374 10 1 0.000666477 0.000093002 0.001655600 11 1 0.000209257 0.000128795 0.000702011 12 6 0.001653919 -0.000234392 0.006243732 13 1 -0.000038774 -0.000065286 -0.000150476 14 6 0.000806623 0.000820381 0.002087266 15 1 0.000245008 0.000099025 0.001767590 16 1 0.000168324 0.000131234 0.000709903 ------------------------------------------------------------------- Cartesian Forces: Max 0.006243732 RMS 0.001589419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007925217 RMS 0.001353527 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 --- -0.07264 0.00401 0.01019 0.01558 0.01580 Eigenvalues --- 0.01891 0.02668 0.02778 0.03790 0.03872 Eigenvalues --- 0.04556 0.04708 0.05324 0.05443 0.05741 Eigenvalues --- 0.06484 0.06534 0.06568 0.06585 0.06870 Eigenvalues --- 0.07988 0.08150 0.08398 0.11378 0.13912 Eigenvalues --- 0.15231 0.15755 0.17140 0.35436 0.38850 Eigenvalues --- 0.38936 0.39074 0.39121 0.39259 0.39275 Eigenvalues --- 0.39705 0.39820 0.39858 0.39879 0.47520 Eigenvalues --- 0.50255 0.54822 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R3 R6 1 -0.57575 0.57575 -0.13924 0.13924 -0.13923 R14 D39 D17 D36 D4 1 0.13923 -0.09790 -0.09790 -0.09788 -0.09788 RFO step: Lambda0=0.000000000D+00 Lambda=-2.49852868D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03371746 RMS(Int)= 0.00006033 Iteration 2 RMS(Cart)= 0.00006126 RMS(Int)= 0.00001459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001459 ClnCor: largest displacement from symmetrization is 1.32D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02978 -0.00006 0.00000 0.00032 0.00032 2.03010 R2 2.03309 -0.00014 0.00000 0.00044 0.00044 2.03354 R3 2.62338 -0.00090 0.00000 0.00217 0.00217 2.62555 R4 3.94550 -0.00793 0.00000 -0.17363 -0.17363 3.77187 R5 2.03320 -0.00002 0.00000 -0.00005 -0.00005 2.03315 R6 2.62337 -0.00090 0.00000 0.00218 0.00218 2.62555 R7 2.02978 -0.00006 0.00000 0.00032 0.00032 2.03010 R8 2.03309 -0.00014 0.00000 0.00044 0.00044 2.03354 R9 3.94550 -0.00793 0.00000 -0.17363 -0.17363 3.77187 R10 2.02978 -0.00006 0.00000 0.00032 0.00032 2.03010 R11 2.03309 -0.00014 0.00000 0.00044 0.00044 2.03354 R12 2.62338 -0.00090 0.00000 0.00217 0.00217 2.62555 R13 2.03320 -0.00002 0.00000 -0.00005 -0.00005 2.03315 R14 2.62337 -0.00090 0.00000 0.00218 0.00218 2.62555 R15 2.02978 -0.00006 0.00000 0.00032 0.00032 2.03010 R16 2.03309 -0.00014 0.00000 0.00044 0.00044 2.03354 A1 1.98831 0.00015 0.00000 -0.00280 -0.00283 1.98547 A2 2.07623 0.00010 0.00000 -0.00201 -0.00205 2.07419 A3 1.67961 -0.00056 0.00000 0.00507 0.00508 1.68468 A4 2.07913 0.00065 0.00000 -0.00238 -0.00240 2.07673 A5 1.75212 -0.00043 0.00000 0.00307 0.00306 1.75518 A6 1.77469 -0.00065 0.00000 0.00489 0.00490 1.77960 A7 2.06236 -0.00033 0.00000 0.00036 0.00035 2.06271 A8 2.10557 0.00101 0.00000 -0.00377 -0.00380 2.10177 A9 2.06239 -0.00034 0.00000 0.00033 0.00032 2.06271 A10 2.07626 0.00010 0.00000 -0.00203 -0.00207 2.07419 A11 2.07915 0.00065 0.00000 -0.00240 -0.00243 2.07673 A12 1.77470 -0.00065 0.00000 0.00488 0.00490 1.77959 A13 1.98828 0.00015 0.00000 -0.00278 -0.00281 1.98547 A14 1.67961 -0.00056 0.00000 0.00507 0.00508 1.68468 A15 1.75208 -0.00043 0.00000 0.00311 0.00311 1.75519 A16 1.67961 -0.00056 0.00000 0.00507 0.00508 1.68468 A17 1.75212 -0.00043 0.00000 0.00307 0.00306 1.75518 A18 1.77469 -0.00065 0.00000 0.00489 0.00490 1.77960 A19 1.98831 0.00015 0.00000 -0.00280 -0.00283 1.98547 A20 2.07623 0.00010 0.00000 -0.00201 -0.00205 2.07419 A21 2.07913 0.00065 0.00000 -0.00238 -0.00240 2.07673 A22 2.06236 -0.00033 0.00000 0.00036 0.00035 2.06271 A23 2.10557 0.00101 0.00000 -0.00377 -0.00380 2.10177 A24 2.06239 -0.00034 0.00000 0.00033 0.00032 2.06271 A25 1.77470 -0.00065 0.00000 0.00488 0.00490 1.77959 A26 1.67961 -0.00056 0.00000 0.00507 0.00508 1.68468 A27 1.75208 -0.00043 0.00000 0.00311 0.00311 1.75519 A28 2.07626 0.00010 0.00000 -0.00203 -0.00207 2.07419 A29 2.07915 0.00065 0.00000 -0.00240 -0.00243 2.07673 A30 1.98828 0.00015 0.00000 -0.00278 -0.00281 1.98547 D1 -2.87653 -0.00086 0.00000 0.00654 0.00653 -2.87000 D2 0.61485 -0.00186 0.00000 0.01629 0.01627 0.63112 D3 -0.31058 0.00087 0.00000 -0.00785 -0.00784 -0.31842 D4 -3.10239 -0.00013 0.00000 0.00190 0.00191 -3.10048 D5 1.59229 0.00018 0.00000 -0.00187 -0.00187 1.59043 D6 -1.19951 -0.00082 0.00000 0.00789 0.00788 -1.19163 D7 -1.15842 -0.00035 0.00000 -0.00045 -0.00046 -1.15889 D8 3.00713 -0.00011 0.00000 -0.00113 -0.00114 3.00600 D9 0.98664 -0.00003 0.00000 -0.00020 -0.00020 0.98644 D10 3.10423 -0.00027 0.00000 0.00051 0.00051 3.10474 D11 0.98660 -0.00003 0.00000 -0.00016 -0.00016 0.98644 D12 -1.03389 0.00005 0.00000 0.00077 0.00078 -1.03311 D13 0.95918 -0.00059 0.00000 0.00024 0.00023 0.95941 D14 -1.15845 -0.00035 0.00000 -0.00043 -0.00044 -1.15889 D15 3.10425 -0.00027 0.00000 0.00050 0.00050 3.10474 D16 -0.61486 0.00186 0.00000 -0.01628 -0.01627 -0.63112 D17 3.10235 0.00013 0.00000 -0.00187 -0.00187 3.10048 D18 1.19952 0.00082 0.00000 -0.00789 -0.00788 1.19163 D19 2.87653 0.00086 0.00000 -0.00654 -0.00653 2.87000 D20 0.31055 -0.00087 0.00000 0.00788 0.00787 0.31842 D21 -1.59228 -0.00019 0.00000 0.00186 0.00186 -1.59043 D22 1.15842 0.00035 0.00000 0.00045 0.00046 1.15889 D23 -3.10423 0.00027 0.00000 -0.00051 -0.00051 -3.10474 D24 -0.95918 0.00059 0.00000 -0.00024 -0.00023 -0.95941 D25 -3.00713 0.00011 0.00000 0.00113 0.00114 -3.00600 D26 -0.98660 0.00003 0.00000 0.00016 0.00016 -0.98644 D27 1.15845 0.00035 0.00000 0.00043 0.00044 1.15889 D28 -0.98664 0.00003 0.00000 0.00020 0.00020 -0.98644 D29 1.03389 -0.00005 0.00000 -0.00077 -0.00078 1.03311 D30 -3.10425 0.00027 0.00000 -0.00050 -0.00050 -3.10474 D31 -1.59229 -0.00018 0.00000 0.00187 0.00187 -1.59043 D32 1.19951 0.00082 0.00000 -0.00789 -0.00788 1.19163 D33 2.87653 0.00086 0.00000 -0.00654 -0.00653 2.87000 D34 -0.61485 0.00186 0.00000 -0.01629 -0.01627 -0.63112 D35 0.31058 -0.00087 0.00000 0.00785 0.00784 0.31842 D36 3.10239 0.00013 0.00000 -0.00190 -0.00191 3.10048 D37 -1.19952 -0.00082 0.00000 0.00789 0.00788 -1.19163 D38 0.61486 -0.00186 0.00000 0.01628 0.01627 0.63112 D39 -3.10235 -0.00013 0.00000 0.00187 0.00187 -3.10048 D40 1.59228 0.00019 0.00000 -0.00186 -0.00186 1.59043 D41 -2.87653 -0.00086 0.00000 0.00654 0.00653 -2.87000 D42 -0.31055 0.00087 0.00000 -0.00788 -0.00787 -0.31842 Item Value Threshold Converged? Maximum Force 0.007925 0.000450 NO RMS Force 0.001354 0.000300 NO Maximum Displacement 0.083919 0.001800 NO RMS Displacement 0.033710 0.001200 NO Predicted change in Energy=-1.327238D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.421320 0.122016 0.644115 2 1 0 1.498382 1.192442 0.595811 3 1 0 2.372579 -0.380512 0.667873 4 6 0 0.344473 -0.442778 1.316269 5 1 0 0.400441 -1.483985 1.581427 6 6 0 -0.908748 0.154876 1.264958 7 1 0 -0.971412 1.227272 1.253884 8 1 0 -1.734973 -0.322584 1.762327 9 6 0 -1.421320 -0.122016 -0.644115 10 1 0 -1.498382 -1.192442 -0.595811 11 1 0 -2.372579 0.380512 -0.667873 12 6 0 -0.344473 0.442778 -1.316269 13 1 0 -0.400441 1.483985 -1.581427 14 6 0 0.908748 -0.154876 -1.264958 15 1 0 0.971412 -1.227272 -1.253884 16 1 0 1.734973 0.322584 -1.762327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074283 0.000000 3 H 1.076101 1.801000 0.000000 4 C 1.389383 2.127090 2.130143 0.000000 5 H 2.121318 3.056170 2.437533 1.075897 0.000000 6 C 2.411585 2.705286 3.377907 1.389383 2.121319 7 H 2.705287 2.556199 3.756415 2.127090 3.056171 8 H 3.377908 3.756415 4.251256 2.130144 2.437534 9 C 3.130446 3.433639 4.022662 2.657822 3.182265 10 H 3.433639 4.011013 4.152164 2.759377 2.903599 11 H 4.022662 4.152164 4.987976 3.463668 4.028069 12 C 2.657822 2.759377 3.463668 2.861662 3.558645 13 H 3.182265 2.903599 4.028069 3.558645 4.410659 14 C 1.995986 2.371792 2.435067 2.657824 3.182266 15 H 2.371792 3.090969 2.524564 2.759379 2.903601 16 H 2.435071 2.524568 2.608977 3.463673 4.028072 6 7 8 9 10 6 C 0.000000 7 H 1.074283 0.000000 8 H 1.076101 1.800999 0.000000 9 C 1.995986 2.371792 2.435071 0.000000 10 H 2.371792 3.090969 2.524568 1.074283 0.000000 11 H 2.435067 2.524564 2.608977 1.076101 1.801000 12 C 2.657824 2.759379 3.463673 1.389383 2.127090 13 H 3.182266 2.903601 4.028072 2.121318 3.056170 14 C 3.130449 3.433642 4.022667 2.411585 2.705286 15 H 3.433642 4.011016 4.152170 2.705287 2.556199 16 H 4.022667 4.152170 4.987982 3.377908 3.756415 11 12 13 14 15 11 H 0.000000 12 C 2.130143 0.000000 13 H 2.437533 1.075897 0.000000 14 C 3.377907 1.389383 2.121319 0.000000 15 H 3.756415 2.127090 3.056171 1.074283 0.000000 16 H 4.251256 2.130144 2.437534 1.076101 1.800999 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 1.421320 0.122016 0.644115 2 1 0 1.498382 1.192442 0.595811 3 1 0 2.372579 -0.380512 0.667873 4 6 0 0.344473 -0.442778 1.316269 5 1 0 0.400441 -1.483985 1.581427 6 6 0 -0.908748 0.154876 1.264958 7 1 0 -0.971412 1.227272 1.253884 8 1 0 -1.734973 -0.322584 1.762327 9 6 0 -1.421320 -0.122016 -0.644115 10 1 0 -1.498382 -1.192442 -0.595811 11 1 0 -2.372579 0.380512 -0.667873 12 6 0 -0.344473 0.442778 -1.316269 13 1 0 -0.400441 1.483985 -1.581427 14 6 0 0.908748 -0.154876 -1.264958 15 1 0 0.971412 -1.227272 -1.253884 16 1 0 1.734973 0.322584 -1.762327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5947435 4.1009665 2.4966723 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 232.5131278283 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.88D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2_ModRed2_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000830 0.000013 0.000221 Ang= -0.10 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619188542 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000628928 0.000526693 0.000907195 2 1 0.000245050 0.000066631 0.000635537 3 1 0.000040458 0.000070495 0.000386702 4 6 0.000567416 -0.000560872 0.002158862 5 1 0.000004652 0.000030843 0.000016076 6 6 -0.000079961 0.000536759 0.001096214 7 1 0.000105620 0.000068591 0.000672680 8 1 0.000159162 0.000068660 0.000354767 9 6 -0.000628928 -0.000526693 -0.000907195 10 1 -0.000245050 -0.000066631 -0.000635537 11 1 -0.000040458 -0.000070495 -0.000386702 12 6 -0.000567416 0.000560872 -0.002158862 13 1 -0.000004652 -0.000030843 -0.000016076 14 6 0.000079961 -0.000536759 -0.001096214 15 1 -0.000105620 -0.000068591 -0.000672680 16 1 -0.000159162 -0.000068660 -0.000354767 ------------------------------------------------------------------- Cartesian Forces: Max 0.002158862 RMS 0.000630456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003249050 RMS 0.000560299 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 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07264 0.00401 0.01027 0.01558 0.01693 Eigenvalues --- 0.02002 0.02668 0.02778 0.03790 0.03871 Eigenvalues --- 0.04556 0.04712 0.05324 0.05529 0.05741 Eigenvalues --- 0.06534 0.06568 0.06582 0.06584 0.06869 Eigenvalues --- 0.08150 0.08398 0.09712 0.11378 0.13912 Eigenvalues --- 0.15231 0.16063 0.17131 0.35429 0.38849 Eigenvalues --- 0.38936 0.39074 0.39121 0.39259 0.39276 Eigenvalues --- 0.39705 0.39820 0.39858 0.39879 0.47497 Eigenvalues --- 0.50255 0.54948 Eigenvectors required to have negative eigenvalues: R4 R9 R12 R3 R6 1 -0.57587 0.57587 -0.13906 0.13906 -0.13905 R14 D39 D17 D36 D4 1 0.13905 -0.09773 -0.09773 -0.09772 -0.09772 RFO step: Lambda0=0.000000000D+00 Lambda=-3.04683570D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01017424 RMS(Int)= 0.00000705 Iteration 2 RMS(Cart)= 0.00000688 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 ClnCor: largest displacement from symmetrization is 1.56D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03010 0.00006 0.00000 -0.00010 -0.00010 2.03000 R2 2.03354 0.00001 0.00000 -0.00024 -0.00024 2.03329 R3 2.62555 0.00074 0.00000 -0.00032 -0.00032 2.62523 R4 3.77187 0.00325 0.00000 0.05235 0.05235 3.82422 R5 2.03315 -0.00003 0.00000 -0.00010 -0.00010 2.03305 R6 2.62555 0.00074 0.00000 -0.00032 -0.00032 2.62523 R7 2.03010 0.00006 0.00000 -0.00010 -0.00010 2.03000 R8 2.03354 0.00001 0.00000 -0.00024 -0.00024 2.03329 R9 3.77187 0.00325 0.00000 0.05235 0.05235 3.82422 R10 2.03010 0.00006 0.00000 -0.00010 -0.00010 2.03000 R11 2.03354 0.00001 0.00000 -0.00024 -0.00024 2.03329 R12 2.62555 0.00074 0.00000 -0.00032 -0.00032 2.62523 R13 2.03315 -0.00003 0.00000 -0.00010 -0.00010 2.03305 R14 2.62555 0.00074 0.00000 -0.00032 -0.00032 2.62523 R15 2.03010 0.00006 0.00000 -0.00010 -0.00010 2.03000 R16 2.03354 0.00001 0.00000 -0.00024 -0.00024 2.03329 A1 1.98547 -0.00005 0.00000 0.00127 0.00127 1.98674 A2 2.07419 -0.00006 0.00000 0.00066 0.00065 2.07484 A3 1.68468 0.00025 0.00000 -0.00185 -0.00185 1.68284 A4 2.07673 -0.00027 0.00000 0.00048 0.00048 2.07721 A5 1.75518 0.00025 0.00000 0.00013 0.00013 1.75531 A6 1.77960 0.00020 0.00000 -0.00249 -0.00249 1.77711 A7 2.06271 0.00012 0.00000 0.00015 0.00015 2.06285 A8 2.10177 -0.00033 0.00000 0.00165 0.00164 2.10341 A9 2.06271 0.00012 0.00000 0.00015 0.00015 2.06285 A10 2.07419 -0.00006 0.00000 0.00066 0.00065 2.07484 A11 2.07673 -0.00027 0.00000 0.00048 0.00048 2.07721 A12 1.77959 0.00020 0.00000 -0.00249 -0.00248 1.77711 A13 1.98547 -0.00005 0.00000 0.00127 0.00127 1.98674 A14 1.68468 0.00025 0.00000 -0.00185 -0.00185 1.68284 A15 1.75519 0.00025 0.00000 0.00013 0.00012 1.75531 A16 1.68468 0.00025 0.00000 -0.00185 -0.00185 1.68284 A17 1.75518 0.00025 0.00000 0.00013 0.00013 1.75531 A18 1.77960 0.00020 0.00000 -0.00249 -0.00249 1.77711 A19 1.98547 -0.00005 0.00000 0.00127 0.00127 1.98674 A20 2.07419 -0.00006 0.00000 0.00066 0.00065 2.07484 A21 2.07673 -0.00027 0.00000 0.00048 0.00048 2.07721 A22 2.06271 0.00012 0.00000 0.00015 0.00015 2.06285 A23 2.10177 -0.00033 0.00000 0.00165 0.00164 2.10341 A24 2.06271 0.00012 0.00000 0.00015 0.00015 2.06285 A25 1.77959 0.00020 0.00000 -0.00249 -0.00248 1.77711 A26 1.68468 0.00025 0.00000 -0.00185 -0.00185 1.68284 A27 1.75519 0.00025 0.00000 0.00013 0.00012 1.75531 A28 2.07419 -0.00006 0.00000 0.00066 0.00065 2.07484 A29 2.07673 -0.00027 0.00000 0.00048 0.00048 2.07721 A30 1.98547 -0.00005 0.00000 0.00127 0.00127 1.98674 D1 -2.87000 0.00037 0.00000 -0.00158 -0.00158 -2.87158 D2 0.63112 0.00064 0.00000 -0.00764 -0.00765 0.62348 D3 -0.31842 -0.00034 0.00000 0.00322 0.00322 -0.31519 D4 -3.10048 -0.00008 0.00000 -0.00284 -0.00284 -3.10332 D5 1.59043 -0.00003 0.00000 0.00194 0.00194 1.59237 D6 -1.19163 0.00024 0.00000 -0.00412 -0.00412 -1.19576 D7 -1.15889 0.00013 0.00000 0.00075 0.00075 -1.15814 D8 3.00600 0.00006 0.00000 0.00129 0.00129 3.00729 D9 0.98644 0.00000 0.00000 0.00043 0.00043 0.98687 D10 3.10474 0.00007 0.00000 -0.00012 -0.00012 3.10463 D11 0.98644 0.00000 0.00000 0.00043 0.00043 0.98687 D12 -1.03311 -0.00006 0.00000 -0.00044 -0.00044 -1.03355 D13 0.95941 0.00020 0.00000 0.00021 0.00020 0.95962 D14 -1.15889 0.00013 0.00000 0.00075 0.00075 -1.15814 D15 3.10474 0.00007 0.00000 -0.00012 -0.00012 3.10463 D16 -0.63112 -0.00064 0.00000 0.00764 0.00765 -0.62348 D17 3.10048 0.00008 0.00000 0.00283 0.00284 3.10332 D18 1.19163 -0.00024 0.00000 0.00412 0.00412 1.19576 D19 2.87000 -0.00037 0.00000 0.00158 0.00158 2.87159 D20 0.31842 0.00034 0.00000 -0.00323 -0.00323 0.31519 D21 -1.59043 0.00003 0.00000 -0.00194 -0.00194 -1.59237 D22 1.15889 -0.00013 0.00000 -0.00075 -0.00075 1.15814 D23 -3.10474 -0.00007 0.00000 0.00012 0.00012 -3.10463 D24 -0.95941 -0.00020 0.00000 -0.00021 -0.00020 -0.95962 D25 -3.00600 -0.00006 0.00000 -0.00129 -0.00129 -3.00729 D26 -0.98644 0.00000 0.00000 -0.00043 -0.00043 -0.98687 D27 1.15889 -0.00013 0.00000 -0.00075 -0.00075 1.15814 D28 -0.98644 0.00000 0.00000 -0.00043 -0.00043 -0.98687 D29 1.03311 0.00006 0.00000 0.00044 0.00044 1.03355 D30 -3.10474 -0.00007 0.00000 0.00012 0.00012 -3.10463 D31 -1.59043 0.00003 0.00000 -0.00194 -0.00194 -1.59237 D32 1.19163 -0.00024 0.00000 0.00412 0.00412 1.19576 D33 2.87000 -0.00037 0.00000 0.00158 0.00158 2.87158 D34 -0.63112 -0.00064 0.00000 0.00764 0.00765 -0.62348 D35 0.31842 0.00034 0.00000 -0.00322 -0.00322 0.31519 D36 3.10048 0.00008 0.00000 0.00284 0.00284 3.10332 D37 -1.19163 0.00024 0.00000 -0.00412 -0.00412 -1.19576 D38 0.63112 0.00064 0.00000 -0.00764 -0.00765 0.62348 D39 -3.10048 -0.00008 0.00000 -0.00283 -0.00284 -3.10332 D40 1.59043 -0.00003 0.00000 0.00194 0.00194 1.59237 D41 -2.87000 0.00037 0.00000 -0.00158 -0.00158 -2.87159 D42 -0.31842 -0.00034 0.00000 0.00323 0.00323 -0.31519 Item Value Threshold Converged? Maximum Force 0.003249 0.000450 NO RMS Force 0.000560 0.000300 NO Maximum Displacement 0.025450 0.001800 NO RMS Displacement 0.010176 0.001200 NO Predicted change in Energy=-1.532472D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425301 0.123122 0.657367 2 1 0 1.501421 1.193523 0.608153 3 1 0 2.376250 -0.379729 0.680930 4 6 0 0.347056 -0.442809 1.325963 5 1 0 0.402954 -1.484034 1.590860 6 6 0 -0.905576 0.155993 1.278426 7 1 0 -0.967877 1.228346 1.266094 8 1 0 -1.731639 -0.321797 1.775471 9 6 0 -1.425301 -0.123122 -0.657367 10 1 0 -1.501421 -1.193523 -0.608153 11 1 0 -2.376250 0.379729 -0.680930 12 6 0 -0.347056 0.442809 -1.325963 13 1 0 -0.402954 1.484034 -1.590860 14 6 0 0.905576 -0.155993 -1.278426 15 1 0 0.967877 -1.228346 -1.266094 16 1 0 1.731639 0.321797 -1.775471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074232 0.000000 3 H 1.075973 1.801594 0.000000 4 C 1.389212 2.127297 2.130182 0.000000 5 H 2.121215 3.056412 2.437491 1.075846 0.000000 6 C 2.412423 2.705433 3.378518 1.389212 2.121215 7 H 2.705433 2.555686 3.756529 2.127297 3.056412 8 H 3.378518 3.756529 4.251604 2.130182 2.437491 9 C 3.148824 3.449753 4.038401 2.679001 3.201425 10 H 3.449753 4.024233 4.166573 2.778713 2.923474 11 H 4.038401 4.166573 5.001770 3.481463 4.044579 12 C 2.679001 2.778713 3.481463 2.880767 3.575345 13 H 3.201425 2.923474 4.044579 3.575345 4.425185 14 C 2.023688 2.394870 2.460084 2.679001 3.201425 15 H 2.394870 3.108523 2.548444 2.778713 2.923474 16 H 2.460084 2.548445 2.634685 3.481463 4.044579 6 7 8 9 10 6 C 0.000000 7 H 1.074232 0.000000 8 H 1.075973 1.801594 0.000000 9 C 2.023688 2.394870 2.460084 0.000000 10 H 2.394870 3.108523 2.548445 1.074232 0.000000 11 H 2.460084 2.548444 2.634685 1.075973 1.801594 12 C 2.679001 2.778713 3.481463 1.389212 2.127297 13 H 3.201425 2.923474 4.044579 2.121215 3.056412 14 C 3.148825 3.449753 4.038401 2.412423 2.705433 15 H 3.449753 4.024233 4.166574 2.705433 2.555686 16 H 4.038401 4.166574 5.001770 3.378518 3.756529 11 12 13 14 15 11 H 0.000000 12 C 2.130182 0.000000 13 H 2.437491 1.075846 0.000000 14 C 3.378518 1.389212 2.121215 0.000000 15 H 3.756529 2.127297 3.056412 1.074232 0.000000 16 H 4.251604 2.130182 2.437491 1.075973 1.801594 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 1.425301 0.123122 0.657367 2 1 0 1.501421 1.193523 0.608153 3 1 0 2.376250 -0.379729 0.680930 4 6 0 0.347056 -0.442809 1.325963 5 1 0 0.402954 -1.484034 1.590860 6 6 0 -0.905576 0.155993 1.278426 7 1 0 -0.967877 1.228346 1.266094 8 1 0 -1.731639 -0.321797 1.775471 9 6 0 -1.425301 -0.123122 -0.657367 10 1 0 -1.501421 -1.193523 -0.608153 11 1 0 -2.376250 0.379729 -0.680930 12 6 0 -0.347056 0.442809 -1.325963 13 1 0 -0.402954 1.484034 -1.590860 14 6 0 0.905576 -0.155993 -1.278426 15 1 0 0.967877 -1.228346 -1.266094 16 1 0 1.731639 0.321797 -1.775471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5901274 4.0256789 2.4687223 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 231.6701130359 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2_ModRed2_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000178 -0.000003 -0.000047 Ang= 0.02 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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320518 A.U. after 9 cycles NFock= 9 Conv=0.38D-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 -0.000087469 -0.000067333 -0.000139662 2 1 -0.000018943 -0.000009614 -0.000061020 3 1 -0.000006614 -0.000009755 -0.000049488 4 6 -0.000045282 0.000065110 -0.000173283 5 1 0.000001155 -0.000000498 0.000004361 6 6 0.000004602 -0.000068611 -0.000164214 7 1 -0.000014170 -0.000009687 -0.000062275 8 1 -0.000019127 -0.000009597 -0.000046157 9 6 0.000087469 0.000067333 0.000139662 10 1 0.000018943 0.000009614 0.000061020 11 1 0.000006614 0.000009755 0.000049488 12 6 0.000045282 -0.000065110 0.000173283 13 1 -0.000001155 0.000000498 -0.000004361 14 6 -0.000004602 0.000068611 0.000164214 15 1 0.000014170 0.000009687 0.000062275 16 1 0.000019127 0.000009597 0.000046157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000173283 RMS 0.000068692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000362296 RMS 0.000060552 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 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07264 0.00401 0.01025 0.01558 0.01686 Eigenvalues --- 0.02014 0.02668 0.02778 0.03790 0.03872 Eigenvalues --- 0.04556 0.04719 0.05324 0.05536 0.05741 Eigenvalues --- 0.06534 0.06568 0.06584 0.06594 0.06869 Eigenvalues --- 0.08150 0.08398 0.10271 0.11378 0.13912 Eigenvalues --- 0.15231 0.16159 0.17136 0.35431 0.38849 Eigenvalues --- 0.38936 0.39074 0.39121 0.39259 0.39277 Eigenvalues --- 0.39705 0.39820 0.39858 0.39880 0.47505 Eigenvalues --- 0.50255 0.54979 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R3 R6 1 0.57582 -0.57582 -0.13910 0.13910 -0.13909 R14 D39 D17 D4 D36 1 0.13909 -0.09777 -0.09777 -0.09776 -0.09776 RFO step: Lambda0=0.000000000D+00 Lambda=-3.75216924D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108072 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.16D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03002 R2 2.03329 0.00000 0.00000 0.00004 0.00004 2.03333 R3 2.62523 -0.00007 0.00000 0.00010 0.00010 2.62533 R4 3.82422 -0.00036 0.00000 -0.00592 -0.00592 3.81830 R5 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R6 2.62523 -0.00007 0.00000 0.00010 0.00010 2.62533 R7 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03002 R8 2.03329 0.00000 0.00000 0.00004 0.00004 2.03333 R9 3.82422 -0.00036 0.00000 -0.00592 -0.00592 3.81830 R10 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03002 R11 2.03329 0.00000 0.00000 0.00004 0.00004 2.03333 R12 2.62523 -0.00007 0.00000 0.00010 0.00010 2.62533 R13 2.03305 0.00000 0.00000 0.00001 0.00001 2.03306 R14 2.62523 -0.00007 0.00000 0.00010 0.00010 2.62533 R15 2.03000 -0.00001 0.00000 0.00001 0.00001 2.03002 R16 2.03329 0.00000 0.00000 0.00004 0.00004 2.03333 A1 1.98674 0.00001 0.00000 -0.00023 -0.00023 1.98651 A2 2.07484 0.00001 0.00000 -0.00008 -0.00008 2.07476 A3 1.68284 -0.00003 0.00000 0.00029 0.00029 1.68313 A4 2.07721 0.00003 0.00000 -0.00014 -0.00014 2.07707 A5 1.75531 -0.00003 0.00000 -0.00003 -0.00003 1.75528 A6 1.77711 -0.00001 0.00000 0.00053 0.00053 1.77764 A7 2.06285 -0.00001 0.00000 -0.00003 -0.00003 2.06282 A8 2.10341 0.00002 0.00000 -0.00025 -0.00025 2.10316 A9 2.06285 -0.00001 0.00000 -0.00003 -0.00003 2.06282 A10 2.07484 0.00001 0.00000 -0.00008 -0.00008 2.07476 A11 2.07721 0.00003 0.00000 -0.00014 -0.00014 2.07707 A12 1.77711 -0.00001 0.00000 0.00053 0.00053 1.77764 A13 1.98674 0.00001 0.00000 -0.00023 -0.00023 1.98651 A14 1.68284 -0.00003 0.00000 0.00029 0.00029 1.68313 A15 1.75531 -0.00003 0.00000 -0.00003 -0.00003 1.75528 A16 1.68284 -0.00003 0.00000 0.00029 0.00029 1.68313 A17 1.75531 -0.00003 0.00000 -0.00003 -0.00003 1.75528 A18 1.77711 -0.00001 0.00000 0.00053 0.00053 1.77764 A19 1.98674 0.00001 0.00000 -0.00023 -0.00023 1.98651 A20 2.07484 0.00001 0.00000 -0.00008 -0.00008 2.07476 A21 2.07721 0.00003 0.00000 -0.00014 -0.00014 2.07707 A22 2.06285 -0.00001 0.00000 -0.00003 -0.00003 2.06282 A23 2.10341 0.00002 0.00000 -0.00025 -0.00025 2.10316 A24 2.06285 -0.00001 0.00000 -0.00003 -0.00003 2.06282 A25 1.77711 -0.00001 0.00000 0.00053 0.00053 1.77764 A26 1.68284 -0.00003 0.00000 0.00029 0.00029 1.68313 A27 1.75531 -0.00003 0.00000 -0.00003 -0.00003 1.75528 A28 2.07484 0.00001 0.00000 -0.00008 -0.00008 2.07476 A29 2.07721 0.00003 0.00000 -0.00014 -0.00014 2.07707 A30 1.98674 0.00001 0.00000 -0.00023 -0.00023 1.98651 D1 -2.87158 -0.00004 0.00000 0.00056 0.00056 -2.87103 D2 0.62348 -0.00005 0.00000 0.00157 0.00157 0.62505 D3 -0.31519 0.00004 0.00000 -0.00035 -0.00035 -0.31554 D4 -3.10332 0.00002 0.00000 0.00067 0.00067 -3.10265 D5 1.59237 0.00000 0.00000 -0.00009 -0.00009 1.59227 D6 -1.19576 -0.00001 0.00000 0.00092 0.00092 -1.19484 D7 -1.15814 -0.00001 0.00000 -0.00029 -0.00029 -1.15843 D8 3.00729 -0.00001 0.00000 -0.00043 -0.00043 3.00685 D9 0.98687 0.00000 0.00000 -0.00026 -0.00026 0.98661 D10 3.10463 0.00000 0.00000 -0.00012 -0.00012 3.10451 D11 0.98687 0.00000 0.00000 -0.00026 -0.00026 0.98661 D12 -1.03355 0.00001 0.00000 -0.00009 -0.00009 -1.03364 D13 0.95962 -0.00002 0.00000 -0.00015 -0.00015 0.95947 D14 -1.15814 -0.00001 0.00000 -0.00029 -0.00029 -1.15843 D15 3.10463 0.00000 0.00000 -0.00012 -0.00012 3.10451 D16 -0.62348 0.00005 0.00000 -0.00157 -0.00157 -0.62505 D17 3.10332 -0.00002 0.00000 -0.00067 -0.00067 3.10265 D18 1.19576 0.00001 0.00000 -0.00092 -0.00092 1.19484 D19 2.87159 0.00004 0.00000 -0.00056 -0.00056 2.87103 D20 0.31519 -0.00004 0.00000 0.00035 0.00035 0.31554 D21 -1.59237 0.00000 0.00000 0.00009 0.00009 -1.59227 D22 1.15814 0.00001 0.00000 0.00029 0.00029 1.15843 D23 -3.10463 0.00000 0.00000 0.00012 0.00012 -3.10451 D24 -0.95962 0.00002 0.00000 0.00015 0.00015 -0.95947 D25 -3.00729 0.00001 0.00000 0.00043 0.00043 -3.00685 D26 -0.98687 0.00000 0.00000 0.00026 0.00026 -0.98661 D27 1.15814 0.00001 0.00000 0.00029 0.00029 1.15843 D28 -0.98687 0.00000 0.00000 0.00026 0.00026 -0.98661 D29 1.03355 -0.00001 0.00000 0.00009 0.00009 1.03364 D30 -3.10463 0.00000 0.00000 0.00012 0.00012 -3.10451 D31 -1.59237 0.00000 0.00000 0.00009 0.00009 -1.59227 D32 1.19576 0.00001 0.00000 -0.00092 -0.00092 1.19484 D33 2.87158 0.00004 0.00000 -0.00056 -0.00056 2.87103 D34 -0.62348 0.00005 0.00000 -0.00157 -0.00157 -0.62505 D35 0.31519 -0.00004 0.00000 0.00035 0.00035 0.31554 D36 3.10332 -0.00002 0.00000 -0.00067 -0.00067 3.10265 D37 -1.19576 -0.00001 0.00000 0.00092 0.00092 -1.19484 D38 0.62348 -0.00005 0.00000 0.00157 0.00157 0.62505 D39 -3.10332 0.00002 0.00000 0.00067 0.00067 -3.10265 D40 1.59237 0.00000 0.00000 -0.00009 -0.00009 1.59227 D41 -2.87159 -0.00004 0.00000 0.00056 0.00056 -2.87103 D42 -0.31519 0.00004 0.00000 -0.00035 -0.00035 -0.31554 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.002871 0.001800 NO RMS Displacement 0.001081 0.001200 YES Predicted change in Energy=-1.876085D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424860 0.122935 0.655875 2 1 0 1.501275 1.193333 0.606879 3 1 0 2.375805 -0.379964 0.679432 4 6 0 0.346842 -0.442753 1.325157 5 1 0 0.402790 -1.483932 1.590241 6 6 0 -0.905941 0.155805 1.276913 7 1 0 -0.968389 1.228161 1.264917 8 1 0 -1.732004 -0.322034 1.773951 9 6 0 -1.424860 -0.122935 -0.655875 10 1 0 -1.501275 -1.193333 -0.606879 11 1 0 -2.375805 0.379964 -0.679432 12 6 0 -0.346842 0.442753 -1.325157 13 1 0 -0.402790 1.483932 -1.590241 14 6 0 0.905941 -0.155805 -1.276913 15 1 0 0.968389 -1.228161 -1.264917 16 1 0 1.732004 0.322034 -1.773951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.075992 1.801480 0.000000 4 C 1.389267 2.127302 2.130163 0.000000 5 H 2.121247 3.056373 2.437438 1.075850 0.000000 6 C 2.412344 2.705568 3.378444 1.389267 2.121247 7 H 2.705568 2.556065 3.756660 2.127302 3.056373 8 H 3.378444 3.756660 4.251520 2.130163 2.437438 9 C 3.146751 3.448097 4.036603 2.676882 3.199633 10 H 3.448097 4.023020 4.165083 2.776989 2.921857 11 H 4.036603 4.165083 5.000180 3.479662 4.043033 12 C 2.676882 2.776989 3.479662 2.879145 3.574018 13 H 3.199633 2.921857 4.043033 3.574018 4.424098 14 C 2.020555 2.392335 2.457241 2.676882 3.199633 15 H 2.392335 3.106641 2.545732 2.776989 2.921857 16 H 2.457241 2.545732 2.631800 3.479661 4.043033 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075992 1.801480 0.000000 9 C 2.020555 2.392335 2.457241 0.000000 10 H 2.392335 3.106641 2.545732 1.074240 0.000000 11 H 2.457241 2.545732 2.631800 1.075992 1.801480 12 C 2.676882 2.776989 3.479661 1.389267 2.127302 13 H 3.199633 2.921857 4.043033 2.121247 3.056373 14 C 3.146751 3.448097 4.036603 2.412344 2.705568 15 H 3.448097 4.023020 4.165083 2.705568 2.556065 16 H 4.036603 4.165083 5.000180 3.378444 3.756660 11 12 13 14 15 11 H 0.000000 12 C 2.130163 0.000000 13 H 2.437438 1.075850 0.000000 14 C 3.378444 1.389267 2.121247 0.000000 15 H 3.756660 2.127302 3.056373 1.074240 0.000000 16 H 4.251520 2.130163 2.437438 1.075992 1.801480 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 1.424860 0.122935 0.655875 2 1 0 1.501275 1.193333 0.606879 3 1 0 2.375805 -0.379964 0.679432 4 6 0 0.346842 -0.442753 1.325157 5 1 0 0.402790 -1.483932 1.590241 6 6 0 -0.905941 0.155805 1.276913 7 1 0 -0.968389 1.228161 1.264917 8 1 0 -1.732004 -0.322034 1.773951 9 6 0 -1.424860 -0.122935 -0.655875 10 1 0 -1.501275 -1.193333 -0.606879 11 1 0 -2.375805 0.379964 -0.679432 12 6 0 -0.346842 0.442753 -1.325157 13 1 0 -0.402790 1.483932 -1.590241 14 6 0 0.905941 -0.155805 -1.276913 15 1 0 0.968389 -1.228161 -1.264917 16 1 0 1.732004 0.322034 -1.773951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907062 4.0333913 2.4715337 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 231.7562271812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2_ModRed2_der.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000000 0.000004 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) (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) = -231.619322473 A.U. after 7 cycles NFock= 7 Conv=0.87D-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 -0.000000303 0.000001856 -0.000004859 2 1 -0.000002160 0.000000132 -0.000002081 3 1 -0.000000227 -0.000000350 -0.000001333 4 6 -0.000004919 -0.000001013 -0.000018409 5 1 0.000000024 -0.000000011 0.000000089 6 6 -0.000002115 0.000001881 -0.000004369 7 1 0.000000839 0.000000089 -0.000002882 8 1 -0.000000476 -0.000000344 -0.000001263 9 6 0.000000303 -0.000001856 0.000004859 10 1 0.000002160 -0.000000132 0.000002081 11 1 0.000000227 0.000000350 0.000001333 12 6 0.000004919 0.000001013 0.000018409 13 1 -0.000000024 0.000000011 -0.000000089 14 6 0.000002115 -0.000001881 0.000004369 15 1 -0.000000839 -0.000000089 0.000002882 16 1 0.000000476 0.000000344 0.000001263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018409 RMS 0.000004283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017834 RMS 0.000003242 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 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07264 0.00401 0.01062 0.01558 0.01686 Eigenvalues --- 0.02024 0.02668 0.02778 0.03790 0.03872 Eigenvalues --- 0.04556 0.04726 0.05324 0.05524 0.05741 Eigenvalues --- 0.06534 0.06568 0.06584 0.06589 0.06869 Eigenvalues --- 0.08150 0.08398 0.10030 0.11378 0.13913 Eigenvalues --- 0.15231 0.16093 0.17135 0.35431 0.38849 Eigenvalues --- 0.38936 0.39074 0.39121 0.39259 0.39276 Eigenvalues --- 0.39705 0.39820 0.39858 0.39880 0.47504 Eigenvalues --- 0.50255 0.54959 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R3 R6 1 0.57584 -0.57584 -0.13910 0.13910 -0.13909 R14 D39 D17 D4 D36 1 0.13909 -0.09775 -0.09775 -0.09774 -0.09774 RFO step: Lambda0=0.000000000D+00 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005575 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R4 3.81830 -0.00002 0.00000 -0.00023 -0.00023 3.81806 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R7 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 3.81830 -0.00002 0.00000 -0.00023 -0.00023 3.81806 R10 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A2 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A3 1.68313 0.00000 0.00000 0.00004 0.00004 1.68317 A4 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A5 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A6 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A7 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A8 2.10316 0.00000 0.00000 -0.00001 -0.00001 2.10314 A9 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A10 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A11 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A12 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A14 1.68313 0.00000 0.00000 0.00004 0.00004 1.68317 A15 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A16 1.68313 0.00000 0.00000 0.00004 0.00004 1.68317 A17 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A18 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A19 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A20 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A21 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A22 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A23 2.10316 0.00000 0.00000 -0.00001 -0.00001 2.10314 A24 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A25 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A26 1.68313 0.00000 0.00000 0.00004 0.00004 1.68317 A27 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A28 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A29 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A30 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D2 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D3 -0.31554 0.00000 0.00000 -0.00002 -0.00002 -0.31557 D4 -3.10265 0.00000 0.00000 -0.00004 -0.00004 -3.10269 D5 1.59227 0.00000 0.00000 -0.00003 -0.00003 1.59224 D6 -1.19484 0.00000 0.00000 -0.00005 -0.00005 -1.19489 D7 -1.15843 0.00000 0.00000 0.00004 0.00004 -1.15839 D8 3.00685 0.00000 0.00000 0.00005 0.00005 3.00690 D9 0.98661 0.00000 0.00000 0.00003 0.00003 0.98664 D10 3.10451 0.00000 0.00000 0.00003 0.00003 3.10454 D11 0.98661 0.00000 0.00000 0.00003 0.00003 0.98664 D12 -1.03364 0.00000 0.00000 0.00002 0.00002 -1.03362 D13 0.95947 0.00000 0.00000 0.00003 0.00003 0.95950 D14 -1.15843 0.00000 0.00000 0.00004 0.00004 -1.15839 D15 3.10451 0.00000 0.00000 0.00003 0.00003 3.10454 D16 -0.62505 0.00000 0.00000 0.00002 0.00002 -0.62503 D17 3.10265 0.00000 0.00000 0.00004 0.00004 3.10269 D18 1.19484 0.00000 0.00000 0.00005 0.00005 1.19489 D19 2.87103 0.00000 0.00000 0.00001 0.00001 2.87103 D20 0.31554 0.00000 0.00000 0.00002 0.00002 0.31557 D21 -1.59227 0.00000 0.00000 0.00003 0.00003 -1.59224 D22 1.15843 0.00000 0.00000 -0.00004 -0.00004 1.15839 D23 -3.10451 0.00000 0.00000 -0.00003 -0.00003 -3.10454 D24 -0.95947 0.00000 0.00000 -0.00003 -0.00003 -0.95950 D25 -3.00685 0.00000 0.00000 -0.00005 -0.00005 -3.00690 D26 -0.98661 0.00000 0.00000 -0.00003 -0.00003 -0.98664 D27 1.15843 0.00000 0.00000 -0.00004 -0.00004 1.15839 D28 -0.98661 0.00000 0.00000 -0.00003 -0.00003 -0.98664 D29 1.03364 0.00000 0.00000 -0.00002 -0.00002 1.03362 D30 -3.10451 0.00000 0.00000 -0.00003 -0.00003 -3.10454 D31 -1.59227 0.00000 0.00000 0.00003 0.00003 -1.59224 D32 1.19484 0.00000 0.00000 0.00005 0.00005 1.19489 D33 2.87103 0.00000 0.00000 0.00001 0.00001 2.87103 D34 -0.62505 0.00000 0.00000 0.00002 0.00002 -0.62503 D35 0.31554 0.00000 0.00000 0.00002 0.00002 0.31557 D36 3.10265 0.00000 0.00000 0.00004 0.00004 3.10269 D37 -1.19484 0.00000 0.00000 -0.00005 -0.00005 -1.19489 D38 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D39 -3.10265 0.00000 0.00000 -0.00004 -0.00004 -3.10269 D40 1.59227 0.00000 0.00000 -0.00003 -0.00003 1.59224 D41 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D42 -0.31554 0.00000 0.00000 -0.00002 -0.00002 -0.31557 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000180 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-4.938789D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0206 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -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) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -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) 113.8186 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8749 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4363 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0075 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5702 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8512 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1909 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5019 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1909 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8749 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0075 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8512 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8186 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4363 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5702 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4363 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5702 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8512 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8186 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8749 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0075 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1909 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5019 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1909 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8512 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4363 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5702 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8749 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0075 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8186 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4978 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8127 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0793 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7688 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2304 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4591 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.3732 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 172.28 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 56.5284 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.8753 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 56.5284 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -59.2231 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9737 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -66.3732 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 177.8753 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -35.8127 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.7688 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.4591 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 164.4978 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 18.0793 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2304 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 66.3732 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.8753 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9737 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -172.28 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -56.5284 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 66.3732 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -56.5284 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 59.2231 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.8753 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2304 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4591 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.4978 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8127 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.0793 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.7688 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.4591 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.8127 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7688 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2304 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.4978 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.0793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424860 0.122935 0.655875 2 1 0 1.501275 1.193333 0.606879 3 1 0 2.375805 -0.379964 0.679432 4 6 0 0.346842 -0.442753 1.325157 5 1 0 0.402790 -1.483932 1.590241 6 6 0 -0.905941 0.155805 1.276913 7 1 0 -0.968389 1.228161 1.264917 8 1 0 -1.732004 -0.322034 1.773951 9 6 0 -1.424860 -0.122935 -0.655875 10 1 0 -1.501275 -1.193333 -0.606879 11 1 0 -2.375805 0.379964 -0.679432 12 6 0 -0.346842 0.442753 -1.325157 13 1 0 -0.402790 1.483932 -1.590241 14 6 0 0.905941 -0.155805 -1.276913 15 1 0 0.968389 -1.228161 -1.264917 16 1 0 1.732004 0.322034 -1.773951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.075992 1.801480 0.000000 4 C 1.389267 2.127302 2.130163 0.000000 5 H 2.121247 3.056373 2.437438 1.075850 0.000000 6 C 2.412344 2.705568 3.378444 1.389267 2.121247 7 H 2.705568 2.556065 3.756660 2.127302 3.056373 8 H 3.378444 3.756660 4.251520 2.130163 2.437438 9 C 3.146751 3.448097 4.036603 2.676882 3.199633 10 H 3.448097 4.023020 4.165083 2.776989 2.921857 11 H 4.036603 4.165083 5.000180 3.479662 4.043033 12 C 2.676882 2.776989 3.479662 2.879145 3.574018 13 H 3.199633 2.921857 4.043033 3.574018 4.424098 14 C 2.020555 2.392335 2.457241 2.676882 3.199633 15 H 2.392335 3.106641 2.545732 2.776989 2.921857 16 H 2.457241 2.545732 2.631800 3.479661 4.043033 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075992 1.801480 0.000000 9 C 2.020555 2.392335 2.457241 0.000000 10 H 2.392335 3.106641 2.545732 1.074240 0.000000 11 H 2.457241 2.545732 2.631800 1.075992 1.801480 12 C 2.676882 2.776989 3.479661 1.389267 2.127302 13 H 3.199633 2.921857 4.043033 2.121247 3.056373 14 C 3.146751 3.448097 4.036603 2.412344 2.705568 15 H 3.448097 4.023020 4.165083 2.705568 2.556065 16 H 4.036603 4.165083 5.000180 3.378444 3.756660 11 12 13 14 15 11 H 0.000000 12 C 2.130163 0.000000 13 H 2.437438 1.075850 0.000000 14 C 3.378444 1.389267 2.121247 0.000000 15 H 3.756660 2.127302 3.056373 1.074240 0.000000 16 H 4.251520 2.130163 2.437438 1.075992 1.801480 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 1.424860 0.122935 0.655875 2 1 0 1.501275 1.193333 0.606879 3 1 0 2.375805 -0.379964 0.679432 4 6 0 0.346842 -0.442753 1.325157 5 1 0 0.402790 -1.483932 1.590241 6 6 0 -0.905941 0.155805 1.276913 7 1 0 -0.968389 1.228161 1.264917 8 1 0 -1.732004 -0.322034 1.773951 9 6 0 -1.424860 -0.122935 -0.655875 10 1 0 -1.501275 -1.193333 -0.606879 11 1 0 -2.375805 0.379964 -0.679432 12 6 0 -0.346842 0.442753 -1.325157 13 1 0 -0.402790 1.483932 -1.590241 14 6 0 0.905941 -0.155805 -1.276913 15 1 0 0.968389 -1.228161 -1.264917 16 1 0 1.732004 0.322034 -1.773951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907062 4.0333913 2.4715337 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03225 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20674 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48854 1.61265 1.62737 1.67683 Alpha virt. eigenvalues -- 1.77718 1.95835 2.00055 2.28241 2.30801 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373078 0.397081 0.387643 0.438450 -0.042377 -0.112849 2 H 0.397081 0.474392 -0.024078 -0.049730 0.002274 0.000554 3 H 0.387643 -0.024078 0.471765 -0.044483 -0.002378 0.003386 4 C 0.438450 -0.049730 -0.044483 5.303711 0.407689 0.438450 5 H -0.042377 0.002274 -0.002378 0.407689 0.468730 -0.042377 6 C -0.112849 0.000554 0.003386 0.438450 -0.042377 5.373078 7 H 0.000554 0.001855 -0.000042 -0.049730 0.002274 0.397081 8 H 0.003386 -0.000042 -0.000062 -0.044483 -0.002378 0.387643 9 C -0.018450 0.000460 0.000187 -0.055789 0.000217 0.093330 10 H 0.000460 -0.000005 -0.000011 -0.006385 0.000397 -0.020996 11 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010547 12 C -0.055789 -0.006385 0.001083 -0.052639 0.000010 -0.055789 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C 0.093330 -0.020996 -0.010547 -0.055789 0.000217 -0.018450 15 H -0.020996 0.000959 -0.000563 -0.006385 0.000397 0.000460 16 H -0.010547 -0.000563 -0.000292 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000554 0.003386 -0.018450 0.000460 0.000187 -0.055789 2 H 0.001855 -0.000042 0.000460 -0.000005 -0.000011 -0.006385 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001083 4 C -0.049730 -0.044483 -0.055789 -0.006385 0.001083 -0.052639 5 H 0.002274 -0.002378 0.000217 0.000397 -0.000016 0.000010 6 C 0.397081 0.387643 0.093330 -0.020996 -0.010547 -0.055789 7 H 0.474392 -0.024078 -0.020996 0.000959 -0.000563 -0.006385 8 H -0.024078 0.471765 -0.010547 -0.000563 -0.000292 0.001083 9 C -0.020996 -0.010547 5.373078 0.397081 0.387643 0.438450 10 H 0.000959 -0.000563 0.397081 0.474392 -0.024078 -0.049730 11 H -0.000563 -0.000292 0.387643 -0.024078 0.471765 -0.044483 12 C -0.006385 0.001083 0.438450 -0.049730 -0.044483 5.303711 13 H 0.000397 -0.000016 -0.042377 0.002274 -0.002378 0.407689 14 C 0.000460 0.000187 -0.112849 0.000554 0.003386 0.438450 15 H -0.000005 -0.000011 0.000554 0.001855 -0.000042 -0.049730 16 H -0.000011 0.000000 0.003386 -0.000042 -0.000062 -0.044483 13 14 15 16 1 C 0.000217 0.093330 -0.020996 -0.010547 2 H 0.000397 -0.020996 0.000959 -0.000563 3 H -0.000016 -0.010547 -0.000563 -0.000292 4 C 0.000010 -0.055789 -0.006385 0.001083 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000217 -0.018450 0.000460 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042377 -0.112849 0.000554 0.003386 10 H 0.002274 0.000554 0.001855 -0.000042 11 H -0.002378 0.003386 -0.000042 -0.000062 12 C 0.407689 0.438450 -0.049730 -0.044483 13 H 0.468730 -0.042377 0.002274 -0.002378 14 C -0.042377 5.373078 0.397081 0.387643 15 H 0.002274 0.397081 0.474392 -0.024078 16 H -0.002378 0.387643 -0.024078 0.471765 Mulliken charges: 1 1 C -0.433379 2 H 0.223836 3 H 0.218409 4 C -0.225064 5 H 0.207333 6 C -0.433379 7 H 0.223836 8 H 0.218409 9 C -0.433379 10 H 0.223836 11 H 0.218409 12 C -0.225064 13 H 0.207333 14 C -0.433379 15 H 0.223836 16 H 0.218409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008866 4 C -0.017731 6 C 0.008866 9 C 0.008866 12 C -0.017731 14 C 0.008866 Electronic spatial extent (au): = 569.9061 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= -36.2530 YY= -36.5054 ZZ= -44.1345 XY= -0.2915 XZ= -2.2776 YZ= -1.0482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7113 YY= 2.4589 ZZ= -5.1702 XY= -0.2915 XZ= -2.2776 YZ= -1.0482 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= -311.9396 YYYY= -88.9796 ZZZZ= -396.6786 XXXY= 2.3173 XXXZ= -7.4455 YYYX= 4.8269 YYYZ= 11.9514 ZZZX= -16.6633 ZZZY= 8.0287 XXYY= -68.6191 XXZZ= -114.4477 YYZZ= -71.6072 XXYZ= 1.3525 YYXZ= -0.6906 ZZXY= 2.1969 N-N= 2.317562271812D+02 E-N=-1.001853169480D+03 KE= 2.312265886600D+02 Symmetry AG KE= 1.142143875593D+02 Symmetry AU KE= 1.170122011007D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|AWP13|27-Nov-2015|0 ||# opt=(calcfc,ts,modredundant) freq rhf/3-21g geom=(connectivity) ge nchk||Chair_TS_OptFreq_Frozen2||0,1|C,1.4248600994,0.1229352759,0.6558 7474|H,1.501275244,1.1933330355,0.6068785567|H,2.3758048433,-0.3799641 629,0.6794319607|C,0.3468421024,-0.4427525454,1.3251565927|H,0.4027903 13,-1.4839317362,1.5902411702|C,-0.9059407282,0.1558052604,1.276913057 3|H,-0.9683891285,1.2281613362,1.2649168921|H,-1.7320043656,-0.3220340 389,1.7739514479|C,-1.4248600994,-0.1229352759,-0.65587474|H,-1.501275 244,-1.1933330355,-0.6068785567|H,-2.3758048433,0.3799641629,-0.679431 9607|C,-0.3468421024,0.4427525454,-1.3251565927|H,-0.402790313,1.48393 17362,-1.5902411702|C,0.9059407282,-0.1558052604,-1.2769130573|H,0.968 3891285,-1.2281613362,-1.2649168921|H,1.7320043656,0.3220340389,-1.773 9514479||Version=EM64W-G09RevD.01|State=1-AG|HF=-231.6193225|RMSD=8.73 2e-009|RMSF=4.283e-006|Dipole=0.,0.,0.|Quadrupole=2.0157731,1.8281356, -3.8439087,-0.2167059,-1.6933252,-0.7793402|PG=CI [X(C6H10)]||@ THE BEST WAY TO CONVINCE A FOOL THAT HE IS WRONG IS TO LET HIM HAVE HIS OWN WAY. JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 14:11:57 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=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=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_ModRed2_der.chk" ------------------------ Chair_TS_OptFreq_Frozen2 ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.4248600994,0.1229352759,0.65587474 H,0,1.501275244,1.1933330355,0.6068785567 H,0,2.3758048433,-0.3799641629,0.6794319607 C,0,0.3468421024,-0.4427525454,1.3251565927 H,0,0.402790313,-1.4839317362,1.5902411702 C,0,-0.9059407282,0.1558052604,1.2769130573 H,0,-0.9683891285,1.2281613362,1.2649168921 H,0,-1.7320043656,-0.3220340389,1.7739514479 C,0,-1.4248600994,-0.1229352759,-0.65587474 H,0,-1.501275244,-1.1933330355,-0.6068785567 H,0,-2.3758048433,0.3799641629,-0.6794319607 C,0,-0.3468421024,0.4427525454,-1.3251565927 H,0,-0.402790313,1.4839317362,-1.5902411702 C,0,0.9059407282,-0.1558052604,-1.2769130573 H,0,0.9683891285,-1.2281613362,-1.2649168921 H,0,1.7320043656,0.3220340389,-1.7739514479 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3893 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) 2.0206 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3893 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) 113.8186 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8749 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 96.4363 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.0075 calculate D2E/DX2 analytically ! ! A5 A(3,1,14) 100.5702 calculate D2E/DX2 analytically ! ! A6 A(4,1,14) 101.8512 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1909 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5019 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1909 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.8749 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.0075 calculate D2E/DX2 analytically ! ! A12 A(4,6,9) 101.8512 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8186 calculate D2E/DX2 analytically ! ! A14 A(7,6,9) 96.4363 calculate D2E/DX2 analytically ! ! A15 A(8,6,9) 100.5702 calculate D2E/DX2 analytically ! ! A16 A(6,9,10) 96.4363 calculate D2E/DX2 analytically ! ! A17 A(6,9,11) 100.5702 calculate D2E/DX2 analytically ! ! A18 A(6,9,12) 101.8512 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8186 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.8749 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0075 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1909 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5019 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1909 calculate D2E/DX2 analytically ! ! A25 A(1,14,12) 101.8512 calculate D2E/DX2 analytically ! ! A26 A(1,14,15) 96.4363 calculate D2E/DX2 analytically ! ! A27 A(1,14,16) 100.5702 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.8749 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 119.0075 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.8186 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.4978 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8127 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.0793 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7688 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 91.2304 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -68.4591 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,12) -66.3732 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 172.28 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) 56.5284 calculate D2E/DX2 analytically ! ! D10 D(3,1,14,12) 177.8753 calculate D2E/DX2 analytically ! ! D11 D(3,1,14,15) 56.5284 calculate D2E/DX2 analytically ! ! D12 D(3,1,14,16) -59.2231 calculate D2E/DX2 analytically ! ! D13 D(4,1,14,12) 54.9737 calculate D2E/DX2 analytically ! ! D14 D(4,1,14,15) -66.3732 calculate D2E/DX2 analytically ! ! D15 D(4,1,14,16) 177.8753 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -35.8127 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 177.7688 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,9) 68.4591 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) 164.4978 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) 18.0793 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,9) -91.2304 calculate D2E/DX2 analytically ! ! D22 D(4,6,9,10) 66.3732 calculate D2E/DX2 analytically ! ! D23 D(4,6,9,11) -177.8753 calculate D2E/DX2 analytically ! ! D24 D(4,6,9,12) -54.9737 calculate D2E/DX2 analytically ! ! D25 D(7,6,9,10) -172.28 calculate D2E/DX2 analytically ! ! D26 D(7,6,9,11) -56.5284 calculate D2E/DX2 analytically ! ! D27 D(7,6,9,12) 66.3732 calculate D2E/DX2 analytically ! ! D28 D(8,6,9,10) -56.5284 calculate D2E/DX2 analytically ! ! D29 D(8,6,9,11) 59.2231 calculate D2E/DX2 analytically ! ! D30 D(8,6,9,12) -177.8753 calculate D2E/DX2 analytically ! ! D31 D(6,9,12,13) -91.2304 calculate D2E/DX2 analytically ! ! D32 D(6,9,12,14) 68.4591 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 164.4978 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -35.8127 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 18.0793 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.7688 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,1) -68.4591 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) 35.8127 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) -177.7688 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,1) 91.2304 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -164.4978 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -18.0793 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 1.424860 0.122935 0.655875 2 1 0 1.501275 1.193333 0.606879 3 1 0 2.375805 -0.379964 0.679432 4 6 0 0.346842 -0.442753 1.325157 5 1 0 0.402790 -1.483932 1.590241 6 6 0 -0.905941 0.155805 1.276913 7 1 0 -0.968389 1.228161 1.264917 8 1 0 -1.732004 -0.322034 1.773951 9 6 0 -1.424860 -0.122935 -0.655875 10 1 0 -1.501275 -1.193333 -0.606879 11 1 0 -2.375805 0.379964 -0.679432 12 6 0 -0.346842 0.442753 -1.325157 13 1 0 -0.402790 1.483932 -1.590241 14 6 0 0.905941 -0.155805 -1.276913 15 1 0 0.968389 -1.228161 -1.264917 16 1 0 1.732004 0.322034 -1.773951 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074240 0.000000 3 H 1.075992 1.801480 0.000000 4 C 1.389267 2.127302 2.130163 0.000000 5 H 2.121247 3.056373 2.437438 1.075850 0.000000 6 C 2.412344 2.705568 3.378444 1.389267 2.121247 7 H 2.705568 2.556065 3.756660 2.127302 3.056373 8 H 3.378444 3.756660 4.251520 2.130163 2.437438 9 C 3.146751 3.448097 4.036603 2.676882 3.199633 10 H 3.448097 4.023020 4.165083 2.776989 2.921857 11 H 4.036603 4.165083 5.000180 3.479662 4.043033 12 C 2.676882 2.776989 3.479662 2.879145 3.574018 13 H 3.199633 2.921857 4.043033 3.574018 4.424098 14 C 2.020555 2.392335 2.457241 2.676882 3.199633 15 H 2.392335 3.106641 2.545732 2.776989 2.921857 16 H 2.457241 2.545732 2.631800 3.479661 4.043033 6 7 8 9 10 6 C 0.000000 7 H 1.074240 0.000000 8 H 1.075992 1.801480 0.000000 9 C 2.020555 2.392335 2.457241 0.000000 10 H 2.392335 3.106641 2.545732 1.074240 0.000000 11 H 2.457241 2.545732 2.631800 1.075992 1.801480 12 C 2.676882 2.776989 3.479661 1.389267 2.127302 13 H 3.199633 2.921857 4.043033 2.121247 3.056373 14 C 3.146751 3.448097 4.036603 2.412344 2.705568 15 H 3.448097 4.023020 4.165083 2.705568 2.556065 16 H 4.036603 4.165083 5.000180 3.378444 3.756660 11 12 13 14 15 11 H 0.000000 12 C 2.130163 0.000000 13 H 2.437438 1.075850 0.000000 14 C 3.378444 1.389267 2.121247 0.000000 15 H 3.756660 2.127302 3.056373 1.074240 0.000000 16 H 4.251520 2.130163 2.437438 1.075992 1.801480 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 1.424860 0.122935 0.655875 2 1 0 1.501275 1.193333 0.606879 3 1 0 2.375805 -0.379964 0.679432 4 6 0 0.346842 -0.442753 1.325157 5 1 0 0.402790 -1.483932 1.590241 6 6 0 -0.905941 0.155805 1.276913 7 1 0 -0.968389 1.228161 1.264917 8 1 0 -1.732004 -0.322034 1.773951 9 6 0 -1.424860 -0.122935 -0.655875 10 1 0 -1.501275 -1.193333 -0.606879 11 1 0 -2.375805 0.379964 -0.679432 12 6 0 -0.346842 0.442753 -1.325157 13 1 0 -0.402790 1.483932 -1.590241 14 6 0 0.905941 -0.155805 -1.276913 15 1 0 0.968389 -1.228161 -1.264917 16 1 0 1.732004 0.322034 -1.773951 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5907062 4.0333913 2.4715337 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 231.7562271812 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.94D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\awp13\Chemistry\Computational Lab\Allyl Frag\Chair_TS_Guess_OptFreq_HF_2_ModRed2_der.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) = -231.619322473 A.U. after 1 cycles NFock= 1 Conv=0.15D-08 -V/T= 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in 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 3.41D+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= 7.32D-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 8.30D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.35D-08 6.44D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 3.77D-10 5.29D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.42D-12 6.55D-07. 1 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 7.54D-14 1.05D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 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= 5.03D-02 1.08D-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= 6.30D-05 1.83D-03. 24 vectors produced by pass 3 Test12= 4.34D-15 3.70D-09 XBig12= 9.98D-07 2.02D-04. 24 vectors produced by pass 4 Test12= 4.34D-15 3.70D-09 XBig12= 1.27D-08 2.22D-05. 24 vectors produced by pass 5 Test12= 4.34D-15 3.70D-09 XBig12= 9.78D-11 1.93D-06. 23 vectors produced by pass 6 Test12= 4.34D-15 3.70D-09 XBig12= 7.29D-13 1.07D-07. 4 vectors produced by pass 7 Test12= 4.34D-15 3.70D-09 XBig12= 5.17D-15 9.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.50D-16 Solved reduced A of dimension 171 with 27 vectors. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10053 -1.03226 -0.95521 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50753 -0.50299 Alpha occ. eigenvalues -- -0.47901 -0.33709 -0.28107 Alpha virt. eigenvalues -- 0.14415 0.20674 0.28002 0.28799 0.30971 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34109 0.37756 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38823 0.41867 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57356 0.88001 0.88841 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97945 0.98264 1.06958 1.07132 Alpha virt. eigenvalues -- 1.07491 1.09165 1.12132 1.14693 1.20025 Alpha virt. eigenvalues -- 1.26120 1.28951 1.29576 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38373 1.40629 1.41955 1.43379 Alpha virt. eigenvalues -- 1.45972 1.48854 1.61265 1.62737 1.67683 Alpha virt. eigenvalues -- 1.77718 1.95834 2.00055 2.28241 2.30801 Alpha virt. eigenvalues -- 2.75406 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373078 0.397081 0.387643 0.438450 -0.042377 -0.112849 2 H 0.397081 0.474392 -0.024078 -0.049730 0.002274 0.000554 3 H 0.387643 -0.024078 0.471765 -0.044483 -0.002378 0.003386 4 C 0.438450 -0.049730 -0.044483 5.303711 0.407689 0.438450 5 H -0.042377 0.002274 -0.002378 0.407689 0.468730 -0.042377 6 C -0.112849 0.000554 0.003386 0.438450 -0.042377 5.373078 7 H 0.000554 0.001855 -0.000042 -0.049730 0.002274 0.397081 8 H 0.003386 -0.000042 -0.000062 -0.044483 -0.002378 0.387643 9 C -0.018450 0.000460 0.000187 -0.055789 0.000217 0.093330 10 H 0.000460 -0.000005 -0.000011 -0.006385 0.000397 -0.020996 11 H 0.000187 -0.000011 0.000000 0.001083 -0.000016 -0.010547 12 C -0.055789 -0.006385 0.001083 -0.052639 0.000010 -0.055789 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000217 14 C 0.093330 -0.020996 -0.010547 -0.055789 0.000217 -0.018450 15 H -0.020996 0.000959 -0.000563 -0.006385 0.000397 0.000460 16 H -0.010547 -0.000563 -0.000292 0.001083 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000554 0.003386 -0.018450 0.000460 0.000187 -0.055789 2 H 0.001855 -0.000042 0.000460 -0.000005 -0.000011 -0.006385 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001083 4 C -0.049730 -0.044483 -0.055789 -0.006385 0.001083 -0.052639 5 H 0.002274 -0.002378 0.000217 0.000397 -0.000016 0.000010 6 C 0.397081 0.387643 0.093330 -0.020996 -0.010547 -0.055789 7 H 0.474392 -0.024078 -0.020996 0.000959 -0.000563 -0.006385 8 H -0.024078 0.471765 -0.010547 -0.000563 -0.000292 0.001083 9 C -0.020996 -0.010547 5.373078 0.397081 0.387643 0.438450 10 H 0.000959 -0.000563 0.397081 0.474392 -0.024078 -0.049730 11 H -0.000563 -0.000292 0.387643 -0.024078 0.471765 -0.044483 12 C -0.006385 0.001083 0.438450 -0.049730 -0.044483 5.303711 13 H 0.000397 -0.000016 -0.042377 0.002274 -0.002378 0.407689 14 C 0.000460 0.000187 -0.112849 0.000554 0.003386 0.438450 15 H -0.000005 -0.000011 0.000554 0.001855 -0.000042 -0.049730 16 H -0.000011 0.000000 0.003386 -0.000042 -0.000062 -0.044483 13 14 15 16 1 C 0.000217 0.093330 -0.020996 -0.010547 2 H 0.000397 -0.020996 0.000959 -0.000563 3 H -0.000016 -0.010547 -0.000563 -0.000292 4 C 0.000010 -0.055789 -0.006385 0.001083 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000217 -0.018450 0.000460 0.000187 7 H 0.000397 0.000460 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042377 -0.112849 0.000554 0.003386 10 H 0.002274 0.000554 0.001855 -0.000042 11 H -0.002378 0.003386 -0.000042 -0.000062 12 C 0.407689 0.438450 -0.049730 -0.044483 13 H 0.468730 -0.042377 0.002274 -0.002378 14 C -0.042377 5.373078 0.397081 0.387643 15 H 0.002274 0.397081 0.474392 -0.024078 16 H -0.002378 0.387643 -0.024078 0.471765 Mulliken charges: 1 1 C -0.433379 2 H 0.223836 3 H 0.218409 4 C -0.225064 5 H 0.207333 6 C -0.433379 7 H 0.223836 8 H 0.218409 9 C -0.433379 10 H 0.223836 11 H 0.218409 12 C -0.225064 13 H 0.207333 14 C -0.433379 15 H 0.223836 16 H 0.218409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008866 4 C -0.017731 6 C 0.008866 9 C 0.008866 12 C -0.017731 14 C 0.008866 APT charges: 1 1 C 0.084201 2 H -0.009720 3 H 0.018010 4 C -0.212430 5 H 0.027449 6 C 0.084201 7 H -0.009720 8 H 0.018010 9 C 0.084201 10 H -0.009720 11 H 0.018010 12 C -0.212430 13 H 0.027449 14 C 0.084201 15 H -0.009720 16 H 0.018010 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.092491 4 C -0.184981 6 C 0.092491 9 C 0.092491 12 C -0.184981 14 C 0.092491 Electronic spatial extent (au): = 569.9061 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= -36.2530 YY= -36.5054 ZZ= -44.1345 XY= -0.2915 XZ= -2.2776 YZ= -1.0482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7113 YY= 2.4589 ZZ= -5.1702 XY= -0.2915 XZ= -2.2776 YZ= -1.0482 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= -311.9396 YYYY= -88.9796 ZZZZ= -396.6786 XXXY= 2.3173 XXXZ= -7.4455 YYYX= 4.8269 YYYZ= 11.9514 ZZZX= -16.6633 ZZZY= 8.0287 XXYY= -68.6191 XXZZ= -114.4477 YYZZ= -71.6072 XXYZ= 1.3525 YYXZ= -0.6906 ZZXY= 2.1969 N-N= 2.317562271812D+02 E-N=-1.001853170459D+03 KE= 2.312265889668D+02 Symmetry AG KE= 1.142143876932D+02 Symmetry AU KE= 1.170122012737D+02 Exact polarizability: 70.336 -2.145 51.332 -2.161 -7.014 63.201 Approx polarizability: 68.642 -2.676 47.870 -1.929 -8.915 62.427 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 --- -817.9282 -0.3055 -0.0007 -0.0006 -0.0005 2.4894 Low frequencies --- 3.0783 209.5396 395.9150 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9038552 0.5954573 7.5543377 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 -- -817.9282 209.5396 395.9150 Red. masses -- 9.8851 2.2190 6.7648 Frc consts -- 3.8964 0.0574 0.6248 IR Inten -- 5.8561 1.5749 0.0000 Raman Activ -- 0.0000 0.0000 16.9200 Depolar (P) -- 0.0000 0.0000 0.3836 Depolar (U) -- 0.0000 0.0000 0.5545 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 0.16 3 1 0.02 -0.04 -0.01 0.06 0.33 0.01 0.08 -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 -0.06 0.07 0.00 0.25 6 6 -0.18 -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 0.06 -0.01 0.15 8 1 0.02 0.04 0.00 0.04 -0.33 -0.03 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 -0.16 11 1 0.02 -0.04 -0.01 0.06 0.33 0.01 -0.08 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 -0.06 -0.07 0.00 -0.25 14 6 -0.18 -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 -0.06 0.01 -0.15 16 1 0.02 0.04 0.00 0.04 -0.33 -0.03 -0.05 0.01 -0.24 4 5 6 AG AU AG Frequencies -- 419.1792 422.0248 497.0666 Red. masses -- 4.3763 1.9980 1.8038 Frc consts -- 0.4531 0.2097 0.2626 IR Inten -- 0.0000 6.3567 0.0000 Raman Activ -- 17.2226 0.0000 3.8807 Depolar (P) -- 0.7500 0.0000 0.5425 Depolar (U) -- 0.8571 0.0000 0.7034 Atom AN X Y Z X Y Z X Y Z 1 6 0.22 0.01 0.15 0.04 -0.05 -0.06 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 0.21 0.39 0.03 0.14 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 0.06 -0.19 0.02 -0.16 0.00 0.04 -0.29 0.01 9 6 -0.22 -0.01 -0.15 0.04 -0.05 -0.06 -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 0.21 0.39 -0.03 -0.14 -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 -0.06 0.19 0.02 -0.16 0.00 -0.04 0.29 -0.01 7 8 9 AU AG AU Frequencies -- 528.0621 574.7648 876.1657 Red. masses -- 1.5775 2.6372 1.6030 Frc consts -- 0.2592 0.5133 0.7250 IR Inten -- 1.2913 0.0000 171.7064 Raman Activ -- 0.0000 36.2050 0.0000 Depolar (P) -- 0.0000 0.7495 0.0000 Depolar (U) -- 0.0000 0.8568 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 -0.02 -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 -0.02 -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 -- 876.6315 905.2052 909.6171 Red. masses -- 1.3912 1.1816 1.1447 Frc consts -- 0.6299 0.5704 0.5580 IR Inten -- 0.0000 30.2067 0.0000 Raman Activ -- 9.7547 0.0000 0.7404 Depolar (P) -- 0.7222 0.0000 0.7500 Depolar (U) -- 0.8387 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 -0.18 -0.26 -0.04 -0.23 3 1 -0.10 -0.12 -0.31 -0.10 -0.12 -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 0.08 0.03 0.17 -0.11 0.04 0.33 8 1 -0.07 -0.12 -0.32 0.13 0.12 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 -0.18 0.26 0.04 0.23 11 1 0.10 0.12 0.31 -0.10 -0.12 -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 0.08 0.03 0.17 0.11 -0.04 -0.33 16 1 0.07 0.12 0.32 0.13 0.12 0.42 -0.04 0.23 0.25 13 14 15 AU AG AU Frequencies -- 1019.1244 1087.1680 1097.1272 Red. masses -- 1.2973 1.9468 1.2732 Frc consts -- 0.7938 1.3557 0.9030 IR Inten -- 3.4852 0.0000 38.4289 Raman Activ -- 0.0000 36.3952 0.0000 Depolar (P) -- 0.0000 0.1282 0.0000 Depolar (U) -- 0.0000 0.2272 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 0.35 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 -0.11 -0.42 6 6 -0.01 -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 -0.22 -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 0.35 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 -0.11 -0.42 14 6 -0.01 -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 0.22 -0.10 0.19 0.17 16 17 18 AG AU AU Frequencies -- 1107.4139 1135.3500 1137.2648 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7819 IR Inten -- 0.0000 4.2961 2.7747 Raman Activ -- 3.5582 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 -0.12 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 0.08 0.02 0.31 -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 0.13 -0.22 0.17 -0.08 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 0.12 -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 0.08 0.02 0.31 -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 0.13 -0.22 0.17 -0.08 0.19 19 20 21 AG AG AG Frequencies -- 1164.9182 1221.9349 1247.3216 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9772 12.5945 7.7151 Depolar (P) -- 0.6645 0.0862 0.7500 Depolar (U) -- 0.7984 0.1588 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 -0.07 -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 0.15 -0.09 -0.07 -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 0.07 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 -0.15 0.09 0.07 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 -- 1267.1064 1367.8408 1391.5414 Red. masses -- 1.3423 1.4595 1.8721 Frc consts -- 1.2697 1.6089 2.1359 IR Inten -- 6.1970 2.9410 0.0000 Raman Activ -- 0.0000 0.0000 23.8824 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 -0.11 -0.23 -0.05 -0.03 0.16 0.07 0.07 -0.14 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 -0.02 -0.37 -0.23 0.05 -0.14 0.42 -0.05 0.08 8 1 -0.04 -0.11 -0.24 -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 -0.11 -0.23 -0.05 -0.03 0.16 -0.07 -0.07 0.14 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 -0.02 -0.37 -0.23 0.05 -0.14 -0.42 0.05 -0.08 16 1 -0.04 -0.11 -0.24 -0.12 0.04 -0.11 0.12 -0.08 0.08 25 26 27 AG AU AU Frequencies -- 1411.8761 1414.4005 1575.2245 Red. masses -- 1.3655 1.9620 1.4007 Frc consts -- 1.6037 2.3126 2.0477 IR Inten -- 0.0000 1.1722 4.9117 Raman Activ -- 26.1147 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 0.39 -0.06 0.01 -0.14 -0.02 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 0.39 -0.06 0.01 -0.14 -0.02 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 -- 1605.9604 1677.7093 1679.4559 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8905 2.3751 2.0326 IR Inten -- 0.0000 0.1982 11.5245 Raman Activ -- 18.3170 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 -0.01 -0.05 -0.03 0.02 2 1 0.27 -0.03 0.01 -0.35 0.05 -0.01 0.33 -0.06 -0.02 3 1 0.18 0.30 -0.08 -0.09 -0.28 -0.02 0.14 0.32 -0.07 4 6 -0.09 0.00 0.03 -0.09 0.00 0.02 -0.01 0.02 -0.02 5 1 0.29 0.00 -0.08 0.20 0.00 -0.05 0.00 0.03 0.00 6 6 0.00 0.02 0.01 0.06 -0.03 -0.03 0.06 -0.04 -0.01 7 1 0.23 0.02 -0.14 -0.30 -0.04 0.19 -0.30 -0.05 0.15 8 1 0.19 -0.30 -0.01 -0.06 0.29 0.06 -0.15 0.33 0.01 9 6 0.00 0.02 0.01 0.07 0.02 -0.01 -0.05 -0.03 0.02 10 1 -0.27 0.03 -0.01 -0.35 0.05 -0.01 0.33 -0.06 -0.02 11 1 -0.18 -0.30 0.08 -0.09 -0.28 -0.02 0.14 0.32 -0.07 12 6 0.09 0.00 -0.03 -0.09 0.00 0.02 -0.01 0.02 -0.02 13 1 -0.29 0.00 0.08 0.20 0.00 -0.05 0.00 0.03 0.00 14 6 0.00 -0.02 -0.01 0.06 -0.03 -0.03 0.06 -0.04 -0.01 15 1 -0.23 -0.02 0.14 -0.30 -0.04 0.19 -0.30 -0.05 0.15 16 1 -0.19 0.30 0.01 -0.06 0.29 0.06 -0.15 0.33 0.01 31 32 33 AG AG AU Frequencies -- 1680.7017 1731.9890 3299.2019 Red. masses -- 1.2185 2.5166 1.0604 Frc consts -- 2.0280 4.4479 6.8007 IR Inten -- 0.0000 0.0000 19.0050 Raman Activ -- 18.7538 3.3341 0.0000 Depolar (P) -- 0.7470 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 0.27 -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 0.26 -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 0.27 -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 0.26 -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 -- 3299.6903 3303.9982 3306.0536 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7926 6.8396 6.8074 IR Inten -- 0.0000 0.0000 42.1573 Raman Activ -- 48.6888 148.9605 0.0000 Depolar (P) -- 0.7500 0.2691 0.0000 Depolar (U) -- 0.8571 0.4241 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 0.32 -0.02 0.01 0.23 -0.02 -0.02 -0.34 0.02 3 1 0.33 -0.18 0.00 0.30 -0.17 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 0.37 -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 0.18 -0.17 -0.26 -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 -0.32 0.02 -0.01 -0.23 0.02 -0.02 -0.34 0.02 11 1 -0.33 0.18 0.00 -0.30 0.17 -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 -0.37 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 -0.18 0.17 0.26 0.16 -0.16 -0.28 -0.17 0.17 37 38 39 AU AG AU Frequencies -- 3316.8850 3319.4679 3372.5007 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0349 7.4693 IR Inten -- 26.5809 0.0000 6.2426 Raman Activ -- 0.0000 320.1864 0.0000 Depolar (P) -- 0.0000 0.1413 0.0000 Depolar (U) -- 0.0000 0.2476 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 -0.01 -0.27 0.02 0.03 0.36 -0.02 3 1 -0.08 0.04 0.00 -0.12 0.07 0.00 -0.30 0.15 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 -0.16 -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 -0.06 -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 0.01 0.27 -0.02 0.03 0.36 -0.02 11 1 -0.08 0.04 0.00 0.12 -0.07 0.00 -0.30 0.15 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 -0.16 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 0.06 -0.26 -0.15 0.15 40 41 42 AG AG AU Frequencies -- 3378.1311 3378.4894 3383.0087 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4939 7.4888 7.4995 IR Inten -- 0.0000 0.0000 43.2974 Raman Activ -- 124.8200 93.2246 0.0000 Depolar (P) -- 0.6436 0.7500 0.0000 Depolar (U) -- 0.7832 0.8571 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.00 -0.02 0.04 0.00 -0.02 0.04 0.00 2 1 0.03 0.35 -0.02 -0.03 -0.38 0.02 -0.03 -0.37 0.02 3 1 -0.29 0.15 0.00 0.29 -0.15 0.00 0.28 -0.14 0.00 4 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 -0.01 0.16 -0.04 0.00 0.00 0.00 0.01 -0.17 0.04 6 6 -0.02 -0.04 0.01 -0.02 -0.04 0.01 0.02 0.04 -0.01 7 1 -0.03 0.35 -0.01 -0.02 0.38 -0.01 0.03 -0.37 0.01 8 1 0.26 0.14 -0.15 0.25 0.14 -0.15 -0.24 -0.14 0.14 9 6 -0.02 0.04 0.00 0.02 -0.04 0.00 -0.02 0.04 0.00 10 1 -0.03 -0.35 0.02 0.03 0.38 -0.02 -0.03 -0.37 0.02 11 1 0.29 -0.15 0.00 -0.29 0.15 0.00 0.28 -0.14 0.00 12 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.01 -0.16 0.04 0.00 0.00 0.00 0.01 -0.17 0.04 14 6 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 15 1 0.03 -0.35 0.01 0.02 -0.38 0.01 0.03 -0.37 0.01 16 1 -0.26 -0.14 0.15 -0.25 -0.14 0.15 -0.24 -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 -- 393.12932 447.45007 730.21104 X 0.25468 0.96620 0.04001 Y -0.10454 -0.01363 0.99443 Z 0.96136 -0.25744 0.09753 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19357 0.11861 Rotational constants (GHZ): 4.59071 4.03339 2.47153 1 imaginary frequencies ignored. Zero-point vibrational energy 400707.3 (Joules/Mol) 95.77134 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.48 569.63 603.10 607.20 715.17 (Kelvin) 759.76 826.96 1260.61 1261.28 1302.39 1308.73 1466.29 1564.19 1578.52 1593.32 1633.51 1636.27 1676.06 1758.09 1794.62 1823.08 1968.02 2002.12 2031.37 2035.00 2266.39 2310.62 2413.85 2416.36 2418.15 2491.94 4746.81 4747.51 4753.71 4756.67 4772.25 4775.97 4852.27 4860.37 4860.89 4867.39 Zero-point correction= 0.152621 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124115 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461342 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.849 73.264 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.888 7.780 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 0.666 Vibration 6 0.883 1.188 0.592 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814826D-57 -57.088935 -131.452131 Total V=0 0.129378D+14 13.111861 30.191176 Vib (Bot) 0.217299D-69 -69.662943 -160.404855 Vib (Bot) 1 0.948045D+00 -0.023171 -0.053354 Vib (Bot) 2 0.451530D+00 -0.345313 -0.795112 Vib (Bot) 3 0.419151D+00 -0.377629 -0.869524 Vib (Bot) 4 0.415420D+00 -0.381513 -0.878466 Vib (Bot) 5 0.331506D+00 -0.479509 -1.104110 Vib (Bot) 6 0.303407D+00 -0.517975 -1.192682 Vib (Bot) 7 0.266510D+00 -0.574287 -1.322345 Vib (V=0) 0.345027D+01 0.537853 1.238453 Vib (V=0) 1 0.157182D+01 0.196402 0.452231 Vib (V=0) 2 0.117371D+01 0.069559 0.160166 Vib (V=0) 3 0.115245D+01 0.061621 0.141888 Vib (V=0) 4 0.115006D+01 0.060719 0.139811 Vib (V=0) 5 0.109991D+01 0.041359 0.095232 Vib (V=0) 6 0.108486D+01 0.035372 0.081446 Vib (V=0) 7 0.106659D+01 0.027999 0.064469 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108211 11.762090 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000306 0.000001857 -0.000004863 2 1 -0.000002162 0.000000134 -0.000002084 3 1 -0.000000227 -0.000000352 -0.000001334 4 6 -0.000004919 -0.000001009 -0.000018409 5 1 0.000000024 -0.000000013 0.000000091 6 6 -0.000002114 0.000001881 -0.000004374 7 1 0.000000839 0.000000091 -0.000002886 8 1 -0.000000477 -0.000000346 -0.000001264 9 6 0.000000306 -0.000001857 0.000004863 10 1 0.000002162 -0.000000134 0.000002084 11 1 0.000000227 0.000000352 0.000001334 12 6 0.000004919 0.000001009 0.000018409 13 1 -0.000000024 0.000000013 -0.000000091 14 6 0.000002114 -0.000001881 0.000004374 15 1 -0.000000839 -0.000000091 0.000002886 16 1 0.000000477 0.000000346 0.000001264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018409 RMS 0.000004284 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017843 RMS 0.000003243 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 --- -0.07446 0.00546 0.01088 0.01453 0.01663 Eigenvalues --- 0.02072 0.02899 0.03079 0.04509 0.04661 Eigenvalues --- 0.04988 0.05229 0.06163 0.06298 0.06413 Eigenvalues --- 0.06666 0.06714 0.06840 0.07154 0.08320 Eigenvalues --- 0.08363 0.08702 0.10408 0.12712 0.13931 Eigenvalues --- 0.16253 0.17254 0.18086 0.36653 0.38834 Eigenvalues --- 0.38928 0.39060 0.39133 0.39256 0.39260 Eigenvalues --- 0.39640 0.39717 0.39823 0.39823 0.47162 Eigenvalues --- 0.51473 0.54401 Eigenvectors required to have negative eigenvalues: R9 R4 R12 R3 R14 1 0.55169 -0.55169 -0.14747 0.14747 0.14747 R6 D17 D39 D36 D4 1 -0.14747 -0.11263 -0.11263 -0.11263 -0.11263 Angle between quadratic step and forces= 36.80 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00005275 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.03D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R2 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R3 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R4 3.81830 -0.00002 0.00000 -0.00023 -0.00023 3.81806 R5 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R6 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R7 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R8 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R9 3.81830 -0.00002 0.00000 -0.00023 -0.00023 3.81806 R10 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R11 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R12 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R13 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R14 2.62533 0.00000 0.00000 0.00000 0.00000 2.62534 R15 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A2 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A3 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A4 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A5 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A6 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A7 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A8 2.10316 0.00000 0.00000 -0.00001 -0.00001 2.10314 A9 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A10 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A11 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A12 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A13 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A14 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A15 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A16 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A17 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A18 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A19 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 A20 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A21 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A22 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A23 2.10316 0.00000 0.00000 -0.00001 -0.00001 2.10314 A24 2.06282 0.00000 0.00000 0.00001 0.00001 2.06283 A25 1.77764 0.00000 0.00000 -0.00002 -0.00002 1.77762 A26 1.68313 0.00000 0.00000 0.00003 0.00003 1.68316 A27 1.75528 0.00000 0.00000 0.00000 0.00000 1.75528 A28 2.07476 0.00000 0.00000 -0.00001 -0.00001 2.07474 A29 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A30 1.98651 0.00000 0.00000 0.00000 0.00000 1.98651 D1 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D2 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D3 -0.31554 0.00000 0.00000 -0.00002 -0.00002 -0.31556 D4 -3.10265 0.00000 0.00000 -0.00003 -0.00003 -3.10268 D5 1.59227 0.00000 0.00000 -0.00003 -0.00003 1.59224 D6 -1.19484 0.00000 0.00000 -0.00004 -0.00004 -1.19487 D7 -1.15843 0.00000 0.00000 0.00004 0.00004 -1.15839 D8 3.00685 0.00000 0.00000 0.00005 0.00005 3.00690 D9 0.98661 0.00000 0.00000 0.00003 0.00003 0.98664 D10 3.10451 0.00000 0.00000 0.00002 0.00002 3.10453 D11 0.98661 0.00000 0.00000 0.00003 0.00003 0.98664 D12 -1.03364 0.00000 0.00000 0.00002 0.00002 -1.03362 D13 0.95947 0.00000 0.00000 0.00003 0.00003 0.95950 D14 -1.15843 0.00000 0.00000 0.00004 0.00004 -1.15839 D15 3.10451 0.00000 0.00000 0.00002 0.00002 3.10453 D16 -0.62505 0.00000 0.00000 0.00002 0.00002 -0.62503 D17 3.10265 0.00000 0.00000 0.00003 0.00003 3.10268 D18 1.19484 0.00000 0.00000 0.00004 0.00004 1.19487 D19 2.87103 0.00000 0.00000 0.00001 0.00001 2.87103 D20 0.31554 0.00000 0.00000 0.00002 0.00002 0.31556 D21 -1.59227 0.00000 0.00000 0.00003 0.00003 -1.59224 D22 1.15843 0.00000 0.00000 -0.00004 -0.00004 1.15839 D23 -3.10451 0.00000 0.00000 -0.00002 -0.00002 -3.10453 D24 -0.95947 0.00000 0.00000 -0.00003 -0.00003 -0.95950 D25 -3.00685 0.00000 0.00000 -0.00005 -0.00005 -3.00690 D26 -0.98661 0.00000 0.00000 -0.00003 -0.00003 -0.98664 D27 1.15843 0.00000 0.00000 -0.00004 -0.00004 1.15839 D28 -0.98661 0.00000 0.00000 -0.00003 -0.00003 -0.98664 D29 1.03364 0.00000 0.00000 -0.00002 -0.00002 1.03362 D30 -3.10451 0.00000 0.00000 -0.00002 -0.00002 -3.10453 D31 -1.59227 0.00000 0.00000 0.00003 0.00003 -1.59224 D32 1.19484 0.00000 0.00000 0.00004 0.00004 1.19487 D33 2.87103 0.00000 0.00000 0.00001 0.00001 2.87103 D34 -0.62505 0.00000 0.00000 0.00002 0.00002 -0.62503 D35 0.31554 0.00000 0.00000 0.00002 0.00002 0.31556 D36 3.10265 0.00000 0.00000 0.00003 0.00003 3.10268 D37 -1.19484 0.00000 0.00000 -0.00004 -0.00004 -1.19487 D38 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D39 -3.10265 0.00000 0.00000 -0.00003 -0.00003 -3.10268 D40 1.59227 0.00000 0.00000 -0.00003 -0.00003 1.59224 D41 -2.87103 0.00000 0.00000 -0.00001 -0.00001 -2.87103 D42 -0.31554 0.00000 0.00000 -0.00002 -0.00002 -0.31556 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-4.689972D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,14) 2.0206 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3893 -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) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0742 -DE/DX = 0.0 ! ! R11 R(9,11) 1.076 -DE/DX = 0.0 ! ! R12 R(9,12) 1.3893 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R14 R(12,14) 1.3893 -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) 113.8186 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8749 -DE/DX = 0.0 ! ! A3 A(2,1,14) 96.4363 -DE/DX = 0.0 ! ! A4 A(3,1,4) 119.0075 -DE/DX = 0.0 ! ! A5 A(3,1,14) 100.5702 -DE/DX = 0.0 ! ! A6 A(4,1,14) 101.8512 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.1909 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.5019 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.1909 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.8749 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.0075 -DE/DX = 0.0 ! ! A12 A(4,6,9) 101.8512 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8186 -DE/DX = 0.0 ! ! A14 A(7,6,9) 96.4363 -DE/DX = 0.0 ! ! A15 A(8,6,9) 100.5702 -DE/DX = 0.0 ! ! A16 A(6,9,10) 96.4363 -DE/DX = 0.0 ! ! A17 A(6,9,11) 100.5702 -DE/DX = 0.0 ! ! A18 A(6,9,12) 101.8512 -DE/DX = 0.0 ! ! A19 A(10,9,11) 113.8186 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.8749 -DE/DX = 0.0 ! ! A21 A(11,9,12) 119.0075 -DE/DX = 0.0 ! ! A22 A(9,12,13) 118.1909 -DE/DX = 0.0 ! ! A23 A(9,12,14) 120.5019 -DE/DX = 0.0 ! ! A24 A(13,12,14) 118.1909 -DE/DX = 0.0 ! ! A25 A(1,14,12) 101.8512 -DE/DX = 0.0 ! ! A26 A(1,14,15) 96.4363 -DE/DX = 0.0 ! ! A27 A(1,14,16) 100.5702 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.8749 -DE/DX = 0.0 ! ! A29 A(12,14,16) 119.0075 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8186 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.4978 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8127 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.0793 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7688 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 91.2304 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -68.4591 -DE/DX = 0.0 ! ! D7 D(2,1,14,12) -66.3732 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 172.28 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) 56.5284 -DE/DX = 0.0 ! ! D10 D(3,1,14,12) 177.8753 -DE/DX = 0.0 ! ! D11 D(3,1,14,15) 56.5284 -DE/DX = 0.0 ! ! D12 D(3,1,14,16) -59.2231 -DE/DX = 0.0 ! ! D13 D(4,1,14,12) 54.9737 -DE/DX = 0.0 ! ! D14 D(4,1,14,15) -66.3732 -DE/DX = 0.0 ! ! D15 D(4,1,14,16) 177.8753 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -35.8127 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 177.7688 -DE/DX = 0.0 ! ! D18 D(1,4,6,9) 68.4591 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) 164.4978 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) 18.0793 -DE/DX = 0.0 ! ! D21 D(5,4,6,9) -91.2304 -DE/DX = 0.0 ! ! D22 D(4,6,9,10) 66.3732 -DE/DX = 0.0 ! ! D23 D(4,6,9,11) -177.8753 -DE/DX = 0.0 ! ! D24 D(4,6,9,12) -54.9737 -DE/DX = 0.0 ! ! D25 D(7,6,9,10) -172.28 -DE/DX = 0.0 ! ! D26 D(7,6,9,11) -56.5284 -DE/DX = 0.0 ! ! D27 D(7,6,9,12) 66.3732 -DE/DX = 0.0 ! ! D28 D(8,6,9,10) -56.5284 -DE/DX = 0.0 ! ! D29 D(8,6,9,11) 59.2231 -DE/DX = 0.0 ! ! D30 D(8,6,9,12) -177.8753 -DE/DX = 0.0 ! ! D31 D(6,9,12,13) -91.2304 -DE/DX = 0.0 ! ! D32 D(6,9,12,14) 68.4591 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 164.4978 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -35.8127 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 18.0793 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.7688 -DE/DX = 0.0 ! ! D37 D(9,12,14,1) -68.4591 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) 35.8127 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) -177.7688 -DE/DX = 0.0 ! ! D40 D(13,12,14,1) 91.2304 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -164.4978 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -18.0793 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RHF|3-21G|C6H10|AWP13|27-Nov-2015| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Cha ir_TS_OptFreq_Frozen2||0,1|C,1.4248600994,0.1229352759,0.65587474|H,1. 501275244,1.1933330355,0.6068785567|H,2.3758048433,-0.3799641629,0.679 4319607|C,0.3468421024,-0.4427525454,1.3251565927|H,0.402790313,-1.483 9317362,1.5902411702|C,-0.9059407282,0.1558052604,1.2769130573|H,-0.96 83891285,1.2281613362,1.2649168921|H,-1.7320043656,-0.3220340389,1.773 9514479|C,-1.4248600994,-0.1229352759,-0.65587474|H,-1.501275244,-1.19 33330355,-0.6068785567|H,-2.3758048433,0.3799641629,-0.6794319607|C,-0 .3468421024,0.4427525454,-1.3251565927|H,-0.402790313,1.4839317362,-1. 5902411702|C,0.9059407282,-0.1558052604,-1.2769130573|H,0.9683891285,- 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TO COMPREHEND NECTAR REQUIRES SOREST NEED. EMILY DICKINSON Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 27 14:12:02 2015.