Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5640. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 11-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_ 6_Opt_Freq_B3LYP_6-31G.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------------------------- Opt + Freq of chair TS hexadiene from frozen Berry B3LYP/6-31G -------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97609 -1.20679 0.2572 H 1.29893 -2.12685 -0.19776 H 0.8219 -1.27816 1.31791 C 1.41235 -0.00119 -0.27771 C 0.97797 1.20559 0.25619 H 1.80401 -0.00194 -1.27974 H 1.30236 2.12479 -0.19963 H 0.82394 1.27819 1.31685 C -0.97607 1.20694 -0.25623 H -1.29957 2.12651 0.19927 H -0.82288 1.27868 -1.31712 C -1.41221 0.00087 0.27782 C -0.97795 -1.2054 -0.25722 H -1.8034 0.00072 1.28004 H -1.30212 -2.12494 0.19785 H -0.82431 -1.27709 -1.31801 Add virtual bond connecting atoms C9 and C5 Dist= 3.82D+00. Add virtual bond connecting atoms C13 and C1 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0742 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,13) 2.0206 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.3893 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0759 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0761 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(5,9) 2.0201 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0743 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3893 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.3892 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8147 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0146 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 100.55 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.8767 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 96.4667 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 101.833 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.5085 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 118.187 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1878 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 119.0103 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 118.8804 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 101.861 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 113.8123 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 100.5781 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 96.4139 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 100.6034 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 96.4657 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 101.8636 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8191 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 119.0009 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.8394 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 120.5062 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 118.1884 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1844 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 101.82 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 100.5496 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 96.4904 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 119.0127 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 118.8788 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 113.8094 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.7631 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 18.0755 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -35.8104 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 164.502 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 68.4871 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -91.2006 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) -177.9245 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 59.1872 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -56.5645 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) 66.3244 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -56.5639 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -172.3157 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) -55.0292 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -177.9176 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) 66.3307 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -177.7656 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 35.8144 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) -68.4387 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -18.0782 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -164.4981 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) 91.2488 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) 177.8284 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) -66.4047 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) 54.9173 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) -59.2606 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 56.5063 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 177.8283 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) 56.4802 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) 172.2472 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) -66.4309 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) -68.4571 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) 91.2161 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -177.8126 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -18.1394 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 35.8449 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -164.4819 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) 68.4972 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) 177.7635 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) -35.8213 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) -91.1768 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 18.0894 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 164.5047 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976090 -1.206794 0.257204 2 1 0 1.298925 -2.126850 -0.197761 3 1 0 0.821903 -1.278155 1.317913 4 6 0 1.412352 -0.001195 -0.277714 5 6 0 0.977969 1.205592 0.256194 6 1 0 1.804014 -0.001938 -1.279743 7 1 0 1.302356 2.124795 -0.199629 8 1 0 0.823938 1.278187 1.316851 9 6 0 -0.976068 1.206938 -0.256226 10 1 0 -1.299568 2.126513 0.199272 11 1 0 -0.822879 1.278678 -1.317120 12 6 0 -1.412206 0.000872 0.277818 13 6 0 -0.977950 -1.205401 -0.257219 14 1 0 -1.803396 0.000720 1.280037 15 1 0 -1.302117 -2.124941 0.197847 16 1 0 -0.824305 -1.277085 -1.318006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075973 0.000000 3 H 1.074230 1.801417 0.000000 4 C 1.389220 2.130180 2.127272 0.000000 5 C 2.412387 3.378499 2.705662 1.389274 0.000000 6 H 2.121165 2.437427 3.056320 1.075854 2.121222 7 H 3.378554 4.251647 3.756839 2.130265 1.076074 8 H 2.705759 3.756852 2.556343 2.127366 1.074239 9 C 3.146527 4.036478 3.447651 2.676676 2.020108 10 H 4.036447 5.000089 4.164584 3.479823 2.457339 11 H 3.448530 4.165650 4.023196 2.777535 2.392429 12 C 2.676347 3.479023 2.776499 2.878671 2.676706 13 C 2.020620 2.456983 2.392866 2.676580 3.146761 14 H 3.198409 4.041638 2.920472 3.573182 3.199370 15 H 2.456979 2.630956 2.546185 3.479196 4.036664 16 H 2.393251 2.546596 3.107744 2.777182 3.448186 6 7 8 9 10 6 H 0.000000 7 H 2.437478 0.000000 8 H 3.056398 1.801483 0.000000 9 C 3.199660 2.457006 2.391582 0.000000 10 H 4.043515 2.632325 2.545175 1.075987 0.000000 11 H 2.922660 2.545844 3.106414 1.074295 1.801527 12 C 3.573524 3.479634 2.776952 1.389250 2.130072 13 C 3.198938 4.036498 3.448580 2.412340 3.378383 14 H 4.423335 4.043118 2.921671 2.121211 2.437394 15 H 4.042087 5.000152 4.165760 3.378448 4.251455 16 H 2.921562 4.164882 4.023505 2.705694 3.756659 11 12 13 14 15 11 H 0.000000 12 C 2.126952 0.000000 13 C 2.705196 1.389221 0.000000 14 H 3.056111 1.075859 2.121143 0.000000 15 H 3.756251 2.130163 1.075976 2.437386 0.000000 16 H 2.555764 2.127311 1.074250 3.056343 1.801381 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976090 -1.206794 -0.257204 2 1 0 -1.298925 -2.126850 0.197761 3 1 0 -0.821903 -1.278155 -1.317913 4 6 0 -1.412352 -0.001195 0.277714 5 6 0 -0.977969 1.205592 -0.256194 6 1 0 -1.804014 -0.001938 1.279743 7 1 0 -1.302356 2.124795 0.199629 8 1 0 -0.823938 1.278187 -1.316851 9 6 0 0.976068 1.206938 0.256226 10 1 0 1.299568 2.126513 -0.199272 11 1 0 0.822879 1.278678 1.317120 12 6 0 1.412206 0.000871 -0.277818 13 6 0 0.977950 -1.205401 0.257219 14 1 0 1.803396 0.000720 -1.280037 15 1 0 1.302117 -2.124941 -0.197847 16 1 0 0.824305 -1.277085 1.318006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5905667 4.0342645 2.4718698 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7647213168 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.05D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554467954 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.04D-01 1.51D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 1.32D-02 4.53D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 8.92D-05 1.66D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-07 8.07D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.02D-10 1.66D-06. 23 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.64D-14 5.18D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 248 with 51 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18065 -10.18064 -10.18064 -10.18061 -10.16427 Alpha occ. eigenvalues -- -10.16426 -0.80948 -0.75412 -0.69867 -0.63359 Alpha occ. eigenvalues -- -0.55680 -0.54560 -0.47459 -0.45426 -0.43561 Alpha occ. eigenvalues -- -0.40536 -0.37429 -0.36280 -0.35919 -0.35146 Alpha occ. eigenvalues -- -0.33792 -0.25148 -0.19861 Alpha virt. eigenvalues -- 0.00316 0.05043 0.11104 0.11487 0.13350 Alpha virt. eigenvalues -- 0.14413 0.15285 0.15851 0.19326 0.19532 Alpha virt. eigenvalues -- 0.20365 0.20554 0.22949 0.31508 0.32009 Alpha virt. eigenvalues -- 0.36212 0.36531 0.50414 0.50714 0.51347 Alpha virt. eigenvalues -- 0.52544 0.57458 0.57524 0.60773 0.63205 Alpha virt. eigenvalues -- 0.63419 0.65711 0.67289 0.73337 0.75330 Alpha virt. eigenvalues -- 0.80037 0.81750 0.82561 0.85334 0.87107 Alpha virt. eigenvalues -- 0.87621 0.88491 0.91303 0.95032 0.95385 Alpha virt. eigenvalues -- 0.96032 0.97169 0.99104 1.07667 1.17185 Alpha virt. eigenvalues -- 1.18925 1.22753 1.23588 1.38000 1.39786 Alpha virt. eigenvalues -- 1.41922 1.54307 1.56240 1.56322 1.73335 Alpha virt. eigenvalues -- 1.74439 1.74769 1.79720 1.81797 1.90164 Alpha virt. eigenvalues -- 1.99368 2.02596 2.04835 2.07426 2.08758 Alpha virt. eigenvalues -- 2.10252 2.24504 2.27067 2.27318 2.27769 Alpha virt. eigenvalues -- 2.30188 2.31003 2.33056 2.50899 2.54260 Alpha virt. eigenvalues -- 2.60300 2.60516 2.77895 2.81351 2.86798 Alpha virt. eigenvalues -- 2.89761 4.17407 4.27039 4.28245 4.41858 Alpha virt. eigenvalues -- 4.42270 4.51023 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088265 0.362195 0.377039 0.566781 -0.046239 -0.054915 2 H 0.362195 0.574600 -0.042454 -0.028259 0.005824 -0.007559 3 H 0.377039 -0.042454 0.571805 -0.033462 -0.009274 0.006000 4 C 0.566781 -0.028259 -0.033462 4.786306 0.566633 0.379949 5 C -0.046239 0.005824 -0.009274 0.566633 5.088219 -0.054912 6 H -0.054915 -0.007559 0.006000 0.379949 -0.054912 0.617829 7 H 0.005823 -0.000231 -0.000096 -0.028262 0.362208 -0.007557 8 H -0.009271 -0.000096 0.005321 -0.033451 0.377036 0.005998 9 C -0.023396 0.000595 -0.000206 -0.038347 0.137475 -0.001119 10 H 0.000595 -0.000002 -0.000045 0.001938 -0.008715 -0.000045 11 H -0.000204 -0.000044 0.000080 -0.006976 -0.020630 0.001548 12 C -0.038347 0.001937 -0.006981 -0.052500 -0.038351 -0.000375 13 C 0.137228 -0.008694 -0.020605 -0.038320 -0.023390 -0.001124 14 H -0.001128 -0.000045 0.001555 -0.000376 -0.001120 0.000027 15 H -0.008696 -0.000778 -0.002022 0.001937 0.000595 -0.000045 16 H -0.020587 -0.002019 0.002255 -0.006970 -0.000204 0.001551 7 8 9 10 11 12 1 C 0.005823 -0.009271 -0.023396 0.000595 -0.000204 -0.038347 2 H -0.000231 -0.000096 0.000595 -0.000002 -0.000044 0.001937 3 H -0.000096 0.005321 -0.000206 -0.000045 0.000080 -0.006981 4 C -0.028262 -0.033451 -0.038347 0.001938 -0.006976 -0.052500 5 C 0.362208 0.377036 0.137475 -0.008715 -0.020630 -0.038351 6 H -0.007557 0.005998 -0.001119 -0.000045 0.001548 -0.000375 7 H 0.574617 -0.042441 -0.008709 -0.000770 -0.002029 0.001939 8 H -0.042441 0.571831 -0.020665 -0.002032 0.002261 -0.006988 9 C -0.008709 -0.020665 5.088320 0.362214 0.377022 0.566642 10 H -0.000770 -0.002032 0.362214 0.574623 -0.042425 -0.028276 11 H -0.002029 0.002261 0.377022 -0.042425 0.571861 -0.033480 12 C 0.001939 -0.006988 0.566642 -0.028276 -0.033480 4.786419 13 C 0.000594 -0.000204 -0.046247 0.005826 -0.009281 0.566774 14 H -0.000045 0.001551 -0.054937 -0.007558 0.006003 0.379953 15 H -0.000002 -0.000044 0.005825 -0.000231 -0.000097 -0.028263 16 H -0.000044 0.000080 -0.009281 -0.000096 0.005327 -0.033455 13 14 15 16 1 C 0.137228 -0.001128 -0.008696 -0.020587 2 H -0.008694 -0.000045 -0.000778 -0.002019 3 H -0.020605 0.001555 -0.002022 0.002255 4 C -0.038320 -0.000376 0.001937 -0.006970 5 C -0.023390 -0.001120 0.000595 -0.000204 6 H -0.001124 0.000027 -0.000045 0.001551 7 H 0.000594 -0.000045 -0.000002 -0.000044 8 H -0.000204 0.001551 -0.000044 0.000080 9 C -0.046247 -0.054937 0.005825 -0.009281 10 H 0.005826 -0.007558 -0.000231 -0.000096 11 H -0.009281 0.006003 -0.000097 0.005327 12 C 0.566774 0.379953 -0.028263 -0.033455 13 C 5.088257 -0.054911 0.362194 0.377029 14 H -0.054911 0.617859 -0.007561 0.006000 15 H 0.362194 -0.007561 0.574620 -0.042461 16 H 0.377029 0.006000 -0.042461 0.571802 Mulliken charges: 1 1 C -0.335145 2 H 0.145032 3 H 0.151090 4 C -0.036622 5 C -0.335155 6 H 0.114750 7 H 0.145004 8 H 0.151113 9 C -0.335187 10 H 0.144998 11 H 0.151065 12 C -0.036649 13 C -0.335126 14 H 0.114732 15 H 0.145029 16 H 0.151073 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039023 4 C 0.078128 5 C -0.039038 9 C -0.039124 12 C 0.078083 13 C -0.039024 APT charges: 1 1 C -0.870082 2 H 0.496875 3 H 0.367258 4 C -0.409616 5 C -0.870187 6 H 0.421611 7 H 0.496910 8 H 0.367191 9 C -0.870322 10 H 0.496979 11 H 0.367184 12 C -0.409398 13 C -0.870125 14 H 0.421491 15 H 0.496861 16 H 0.367370 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005950 4 C 0.011994 5 C -0.006086 9 C -0.006159 12 C 0.012093 13 C -0.005893 Electronic spatial extent (au): = 567.5596 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0011 Z= 0.0001 Tot= 0.0012 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2014 YY= -35.4634 ZZ= -36.1370 XY= -0.0045 XZ= -1.7026 YZ= -0.0020 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2675 YY= 2.4706 ZZ= 1.7969 XY= -0.0045 XZ= -1.7026 YZ= -0.0020 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0002 YYY= -0.0080 ZZZ= 0.0002 XYY= 0.0015 XXY= 0.0003 XXZ= 0.0045 XZZ= 0.0020 YZZ= -0.0007 YYZ= -0.0008 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6735 YYYY= -312.4236 ZZZZ= -90.7616 XXXY= -0.0276 XXXZ= -10.3457 YYYX= -0.0067 YYYZ= -0.0103 ZZZX= -1.5104 ZZZY= -0.0032 XXYY= -110.9182 XXZZ= -72.9643 YYZZ= -69.1464 XXYZ= -0.0018 YYXZ= -3.5218 ZZXY= -0.0009 N-N= 2.317647213168D+02 E-N=-1.005924974701D+03 KE= 2.325129947392D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.961 -0.002 120.962 -11.607 -0.011 77.553 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005807976 -0.002150259 -0.004240309 2 1 0.003754059 -0.008027374 -0.002753680 3 1 -0.000743868 -0.001036261 0.009246786 4 6 0.009078082 -0.000017132 0.004103231 5 6 -0.005893966 0.002234208 -0.004182288 6 1 0.002582105 -0.000005189 -0.009829376 7 1 0.003733542 0.007959736 -0.002731696 8 1 -0.000669120 0.001040507 0.009252117 9 6 0.005821970 0.002141904 0.004063241 10 1 -0.003703762 0.008030819 0.002759533 11 1 0.000721362 0.001076663 -0.009211506 12 6 -0.009081922 -0.000032018 -0.004067546 13 6 0.005798121 -0.002161001 0.004237410 14 1 -0.002584411 -0.000005656 0.009830523 15 1 -0.003760152 -0.008021636 0.002759081 16 1 0.000755937 -0.001027310 -0.009235520 ------------------------------------------------------------------- Cartesian Forces: Max 0.009830523 RMS 0.005244415 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012731085 RMS 0.004222076 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 --- -0.03857 0.00490 0.00821 0.00998 0.01195 Eigenvalues --- 0.01536 0.02509 0.02618 0.03857 0.03978 Eigenvalues --- 0.04160 0.04305 0.05333 0.05411 0.05422 Eigenvalues --- 0.05606 0.05684 0.05847 0.06160 0.06828 Eigenvalues --- 0.06984 0.07277 0.08289 0.10893 0.11936 Eigenvalues --- 0.13779 0.14648 0.15277 0.37532 0.37937 Eigenvalues --- 0.38059 0.38165 0.38192 0.38305 0.38313 Eigenvalues --- 0.38597 0.38669 0.38730 0.38941 0.45594 Eigenvalues --- 0.49284 0.51992 Eigenvectors required to have negative eigenvalues: R4 R9 D1 D33 D38 1 0.56476 -0.56468 -0.11328 -0.11326 -0.11323 D16 D41 D2 D19 D34 1 -0.11322 -0.11041 -0.11036 -0.11035 -0.11028 RFO step: Lambda0=2.060763084D-08 Lambda=-4.49555609D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01623787 RMS(Int)= 0.00045605 Iteration 2 RMS(Cart)= 0.00033272 RMS(Int)= 0.00027426 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03330 0.00916 0.00000 0.02418 0.02418 2.05748 R2 2.03000 0.00930 0.00000 0.02479 0.02479 2.05479 R3 2.62525 0.01266 0.00000 0.02847 0.02847 2.65371 R4 3.81842 0.00277 0.00000 -0.04537 -0.04537 3.77305 R5 2.62535 0.01269 0.00000 0.02839 0.02839 2.65374 R6 2.03307 0.01010 0.00000 0.02608 0.02608 2.05915 R7 2.03348 0.00909 0.00000 0.02401 0.02401 2.05749 R8 2.03002 0.00929 0.00000 0.02478 0.02478 2.05480 R9 3.81745 0.00277 0.00000 -0.04441 -0.04441 3.77304 R10 2.03332 0.00915 0.00000 0.02416 0.02416 2.05748 R11 2.03012 0.00926 0.00000 0.02469 0.02469 2.05481 R12 2.62530 0.01273 0.00000 0.02843 0.02843 2.65373 R13 2.62525 0.01265 0.00000 0.02847 0.02847 2.65372 R14 2.03308 0.01011 0.00000 0.02608 0.02608 2.05916 R15 2.03330 0.00916 0.00000 0.02418 0.02418 2.05748 R16 2.03004 0.00929 0.00000 0.02476 0.02476 2.05480 A1 1.98644 -0.00041 0.00000 -0.01476 -0.01530 1.97114 A2 2.07720 0.00004 0.00000 -0.00695 -0.00766 2.06953 A3 1.75493 0.00088 0.00000 0.02461 0.02460 1.77952 A4 2.07479 -0.00031 0.00000 -0.01068 -0.01120 2.06359 A5 1.68366 -0.00031 0.00000 0.01128 0.01141 1.69507 A6 1.77732 0.00060 0.00000 0.02140 0.02139 1.79871 A7 2.10327 0.00016 0.00000 -0.00450 -0.00515 2.09812 A8 2.06275 -0.00024 0.00000 -0.00629 -0.00666 2.05609 A9 2.06277 -0.00024 0.00000 -0.00629 -0.00666 2.05611 A10 2.07712 0.00003 0.00000 -0.00696 -0.00765 2.06947 A11 2.07485 -0.00032 0.00000 -0.01072 -0.01126 2.06360 A12 1.77781 0.00059 0.00000 0.02105 0.02105 1.79885 A13 1.98640 -0.00041 0.00000 -0.01474 -0.01528 1.97112 A14 1.75542 0.00086 0.00000 0.02418 0.02416 1.77958 A15 1.68274 -0.00024 0.00000 0.01213 0.01226 1.69500 A16 1.75586 0.00084 0.00000 0.02375 0.02373 1.77959 A17 1.68364 -0.00030 0.00000 0.01125 0.01137 1.69502 A18 1.77785 0.00059 0.00000 0.02102 0.02101 1.79886 A19 1.98652 -0.00042 0.00000 -0.01489 -0.01540 1.97112 A20 2.07696 0.00004 0.00000 -0.00681 -0.00748 2.06948 A21 2.07414 -0.00027 0.00000 -0.01006 -0.01057 2.06356 A22 2.10323 0.00014 0.00000 -0.00448 -0.00513 2.09810 A23 2.06278 -0.00023 0.00000 -0.00630 -0.00667 2.05611 A24 2.06271 -0.00024 0.00000 -0.00625 -0.00662 2.05609 A25 1.77709 0.00062 0.00000 0.02161 0.02160 1.79870 A26 1.75492 0.00087 0.00000 0.02462 0.02461 1.77953 A27 1.68408 -0.00033 0.00000 0.01092 0.01105 1.69513 A28 2.07716 0.00004 0.00000 -0.00692 -0.00764 2.06952 A29 2.07483 -0.00031 0.00000 -0.01073 -0.01125 2.06358 A30 1.98635 -0.00040 0.00000 -0.01468 -0.01521 1.97113 D1 3.10255 0.00023 0.00000 0.00133 0.00118 3.10374 D2 0.31548 0.00130 0.00000 0.05623 0.05602 0.37150 D3 -0.62501 -0.00115 0.00000 -0.06289 -0.06264 -0.68765 D4 2.87110 -0.00007 0.00000 -0.00798 -0.00781 2.86329 D5 1.19532 -0.00125 0.00000 -0.03987 -0.03984 1.15548 D6 -1.59175 -0.00018 0.00000 0.01503 0.01499 -1.57676 D7 -3.10537 0.00009 0.00000 0.00361 0.00364 -3.10173 D8 1.03301 -0.00050 0.00000 -0.00572 -0.00594 1.02707 D9 -0.98724 -0.00019 0.00000 0.00137 0.00129 -0.98595 D10 1.15758 0.00040 0.00000 0.01070 0.01087 1.16845 D11 -0.98723 -0.00018 0.00000 0.00138 0.00129 -0.98594 D12 -3.00748 0.00013 0.00000 0.00846 0.00852 -2.99896 D13 -0.96044 0.00067 0.00000 0.01284 0.01312 -0.94732 D14 -3.10525 0.00008 0.00000 0.00351 0.00354 -3.10171 D15 1.15769 0.00040 0.00000 0.01060 0.01077 1.16845 D16 -3.10260 -0.00023 0.00000 -0.00110 -0.00096 -3.10356 D17 0.62508 0.00118 0.00000 0.06314 0.06289 0.68797 D18 -1.19448 0.00122 0.00000 0.03935 0.03931 -1.15517 D19 -0.31552 -0.00130 0.00000 -0.05600 -0.05580 -0.37132 D20 -2.87103 0.00011 0.00000 0.00823 0.00805 -2.86298 D21 1.59259 0.00015 0.00000 -0.01556 -0.01553 1.57706 D22 3.10369 -0.00006 0.00000 -0.00260 -0.00263 3.10107 D23 -1.15898 -0.00040 0.00000 -0.01000 -0.01016 -1.16914 D24 0.95849 -0.00063 0.00000 -0.01159 -0.01186 0.94663 D25 -1.03429 0.00050 0.00000 0.00638 0.00659 -1.02770 D26 0.98622 0.00017 0.00000 -0.00102 -0.00094 0.98528 D27 3.10369 -0.00006 0.00000 -0.00261 -0.00264 3.10105 D28 0.98577 0.00020 0.00000 -0.00057 -0.00050 0.98527 D29 3.00628 -0.00014 0.00000 -0.00797 -0.00803 2.99825 D30 -1.15944 -0.00037 0.00000 -0.00957 -0.00973 -1.16917 D31 -1.19480 0.00124 0.00000 0.03963 0.03958 -1.15522 D32 1.59202 0.00016 0.00000 -0.01511 -0.01508 1.57694 D33 -3.10342 -0.00019 0.00000 -0.00034 -0.00021 -3.10362 D34 -0.31659 -0.00127 0.00000 -0.05507 -0.05487 -0.37146 D35 0.62561 0.00115 0.00000 0.06255 0.06232 0.68793 D36 -2.87075 0.00008 0.00000 0.00782 0.00766 -2.86309 D37 1.19550 -0.00126 0.00000 -0.04002 -0.03998 1.15552 D38 3.10256 0.00022 0.00000 0.00134 0.00120 3.10376 D39 -0.62520 -0.00114 0.00000 -0.06272 -0.06247 -0.68767 D40 -1.59134 -0.00018 0.00000 0.01472 0.01469 -1.57665 D41 0.31572 0.00130 0.00000 0.05608 0.05587 0.37159 D42 2.87115 -0.00006 0.00000 -0.00798 -0.00780 2.86335 Item Value Threshold Converged? Maximum Force 0.012731 0.000450 NO RMS Force 0.004222 0.000300 NO Maximum Displacement 0.036780 0.001800 NO RMS Displacement 0.016096 0.001200 NO Predicted change in Energy=-2.374757D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.965557 -1.218107 0.250129 2 1 0 1.314404 -2.146126 -0.199879 3 1 0 0.826388 -1.294842 1.325802 4 6 0 1.429904 -0.001094 -0.274541 5 6 0 0.967350 1.216811 0.249677 6 1 0 1.817803 -0.001578 -1.292816 7 1 0 1.317475 2.144114 -0.200835 8 1 0 0.828577 1.294258 1.325354 9 6 0 -0.965761 1.218124 -0.249845 10 1 0 -1.314598 2.145976 0.200523 11 1 0 -0.826894 1.295206 -1.325541 12 6 0 -1.430016 0.000937 0.274530 13 6 0 -0.967390 -1.216779 -0.250039 14 1 0 -1.817811 0.001105 1.292847 15 1 0 -1.317541 -2.144260 0.200066 16 1 0 -0.828390 -1.293811 -1.325715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088770 0.000000 3 H 1.087349 1.813985 0.000000 4 C 1.404285 2.149436 2.144554 0.000000 5 C 2.434919 3.410556 2.736113 1.404298 0.000000 6 H 2.141715 2.459066 3.084249 1.089656 2.141735 7 H 3.410534 4.290241 3.794496 2.149416 1.088779 8 H 2.736211 3.794549 2.589101 2.144573 1.087353 9 C 3.148838 4.064459 3.465467 2.688180 1.996607 10 H 4.064310 5.049169 4.205865 3.516800 2.464356 11 H 3.465885 4.206547 4.058486 2.806801 2.388885 12 C 2.688016 3.516644 2.806346 2.912151 2.688184 13 C 1.996610 2.464302 2.388934 2.688031 3.148856 14 H 3.212612 4.080392 2.944886 3.606156 3.212984 15 H 2.464305 2.662160 2.566169 3.516656 4.064479 16 H 2.388987 2.566226 3.125513 2.806417 3.465511 6 7 8 9 10 6 H 0.000000 7 H 2.459013 0.000000 8 H 3.084246 1.813981 0.000000 9 C 3.213050 2.464350 2.388869 0.000000 10 H 4.080929 2.662498 2.565905 1.088773 0.000000 11 H 2.945699 2.565916 3.125353 1.087358 1.813983 12 C 3.606232 3.516800 2.806805 1.404296 2.149416 13 C 3.212693 4.064311 3.465929 2.434904 3.410524 14 H 4.461317 4.080881 2.945619 2.141734 2.459037 15 H 4.080462 5.049176 4.206602 3.410542 4.290237 16 H 2.945045 4.205879 4.058547 2.736089 3.794460 11 12 13 14 15 11 H 0.000000 12 C 2.144554 0.000000 13 C 2.736149 1.404289 0.000000 14 H 3.084245 1.089658 2.141717 0.000000 15 H 3.794488 2.149434 1.088770 2.459071 0.000000 16 H 2.589017 2.144553 1.087352 3.084254 1.813985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.964912 -1.217548 -0.255462 2 1 0 -1.316799 -2.145341 0.192640 3 1 0 -0.819796 -1.294420 -1.330338 4 6 0 -1.431471 -0.000239 0.266552 5 6 0 -0.965298 1.217371 -0.255140 6 1 0 -1.825039 -0.000446 1.282651 7 1 0 -1.317391 2.144899 0.193369 8 1 0 -0.820488 1.294681 -1.330030 9 6 0 0.964999 1.217591 0.255147 10 1 0 1.316878 2.145217 -0.193315 11 1 0 0.820186 1.294810 1.330049 12 6 0 1.431465 0.000108 -0.266573 13 6 0 0.965218 -1.217312 0.255469 14 1 0 1.824928 -0.000001 -1.282713 15 1 0 1.317335 -2.145019 -0.192632 16 1 0 0.820182 -1.294208 1.330358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5177031 4.0192740 2.4440981 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.2091564819 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.37D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6_Opt_Freq_B3LYP_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000015 0.002892 0.000302 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556905275 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001308045 -0.000204700 -0.000743748 2 1 0.000282511 -0.000418237 -0.000031629 3 1 0.000137352 -0.000160126 0.000509326 4 6 0.001429467 0.000003759 0.000805748 5 6 -0.001307756 0.000207359 -0.000734398 6 1 -0.000121488 0.000000008 -0.000602874 7 1 0.000279389 0.000415034 -0.000028089 8 1 0.000137186 0.000156904 0.000507693 9 6 0.001306602 0.000202674 0.000726749 10 1 -0.000278173 0.000418755 0.000030699 11 1 -0.000137305 0.000158610 -0.000504314 12 6 -0.001425187 0.000003006 -0.000805057 13 6 0.001304009 -0.000204942 0.000744406 14 1 0.000118486 -0.000000073 0.000600969 15 1 -0.000281376 -0.000418362 0.000032090 16 1 -0.000135672 -0.000159669 -0.000507573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001429467 RMS 0.000604112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856638 RMS 0.000268826 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 --- -0.03855 0.00490 0.00872 0.01045 0.01194 Eigenvalues --- 0.01538 0.02509 0.02618 0.03855 0.03977 Eigenvalues --- 0.04158 0.04308 0.05331 0.05408 0.05426 Eigenvalues --- 0.05603 0.05682 0.05846 0.06163 0.06824 Eigenvalues --- 0.06981 0.07274 0.08309 0.10885 0.11916 Eigenvalues --- 0.13766 0.14648 0.15266 0.37529 0.37937 Eigenvalues --- 0.37978 0.38165 0.38192 0.38296 0.38313 Eigenvalues --- 0.38515 0.38597 0.38669 0.38940 0.45591 Eigenvalues --- 0.49284 0.51560 Eigenvectors required to have negative eigenvalues: R9 R4 D33 D1 D38 1 0.56635 -0.56634 0.11128 0.11128 0.11122 D16 D19 D41 D34 D2 1 0.11122 0.10808 0.10808 0.10804 0.10803 RFO step: Lambda0=3.488903610D-12 Lambda=-1.32051384D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00571828 RMS(Int)= 0.00006841 Iteration 2 RMS(Cart)= 0.00004938 RMS(Int)= 0.00004916 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05748 0.00046 0.00000 0.00204 0.00204 2.05951 R2 2.05479 0.00050 0.00000 0.00223 0.00223 2.05702 R3 2.65371 0.00086 0.00000 0.00503 0.00503 2.65875 R4 3.77305 -0.00027 0.00000 -0.04534 -0.04534 3.72771 R5 2.65374 0.00086 0.00000 0.00501 0.00501 2.65875 R6 2.05915 0.00052 0.00000 0.00177 0.00177 2.06093 R7 2.05749 0.00046 0.00000 0.00202 0.00202 2.05951 R8 2.05480 0.00049 0.00000 0.00223 0.00223 2.05703 R9 3.77304 -0.00027 0.00000 -0.04532 -0.04532 3.72772 R10 2.05748 0.00046 0.00000 0.00203 0.00203 2.05951 R11 2.05481 0.00049 0.00000 0.00222 0.00222 2.05703 R12 2.65373 0.00086 0.00000 0.00501 0.00501 2.65875 R13 2.65372 0.00085 0.00000 0.00502 0.00502 2.65875 R14 2.05916 0.00052 0.00000 0.00177 0.00177 2.06093 R15 2.05748 0.00046 0.00000 0.00204 0.00204 2.05951 R16 2.05480 0.00049 0.00000 0.00223 0.00223 2.05702 A1 1.97114 -0.00009 0.00000 -0.00640 -0.00650 1.96464 A2 2.06953 0.00002 0.00000 -0.00456 -0.00465 2.06489 A3 1.77952 0.00009 0.00000 0.00648 0.00648 1.78600 A4 2.06359 -0.00007 0.00000 -0.00400 -0.00412 2.05947 A5 1.69507 0.00005 0.00000 0.00907 0.00908 1.70415 A6 1.79871 0.00008 0.00000 0.00859 0.00860 1.80732 A7 2.09812 0.00004 0.00000 -0.00382 -0.00395 2.09417 A8 2.05609 -0.00006 0.00000 -0.00241 -0.00248 2.05361 A9 2.05611 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A10 2.06947 0.00001 0.00000 -0.00451 -0.00459 2.06488 A11 2.06360 -0.00007 0.00000 -0.00400 -0.00413 2.05947 A12 1.79885 0.00008 0.00000 0.00847 0.00849 1.80734 A13 1.97112 -0.00009 0.00000 -0.00638 -0.00648 1.96464 A14 1.77958 0.00009 0.00000 0.00642 0.00642 1.78600 A15 1.69500 0.00005 0.00000 0.00914 0.00915 1.70415 A16 1.77959 0.00009 0.00000 0.00641 0.00641 1.78600 A17 1.69502 0.00005 0.00000 0.00912 0.00913 1.70415 A18 1.79886 0.00008 0.00000 0.00846 0.00848 1.80734 A19 1.97112 -0.00009 0.00000 -0.00638 -0.00648 1.96464 A20 2.06948 0.00001 0.00000 -0.00452 -0.00460 2.06488 A21 2.06356 -0.00007 0.00000 -0.00397 -0.00410 2.05947 A22 2.09810 0.00004 0.00000 -0.00380 -0.00394 2.09416 A23 2.05611 -0.00006 0.00000 -0.00242 -0.00249 2.05361 A24 2.05609 -0.00006 0.00000 -0.00241 -0.00248 2.05361 A25 1.79870 0.00009 0.00000 0.00861 0.00863 1.80732 A26 1.77953 0.00009 0.00000 0.00647 0.00647 1.78600 A27 1.69513 0.00005 0.00000 0.00901 0.00902 1.70415 A28 2.06952 0.00002 0.00000 -0.00455 -0.00464 2.06489 A29 2.06358 -0.00007 0.00000 -0.00399 -0.00412 2.05947 A30 1.97113 -0.00009 0.00000 -0.00639 -0.00649 1.96464 D1 3.10374 -0.00001 0.00000 -0.00360 -0.00362 3.10012 D2 0.37150 0.00025 0.00000 0.02010 0.02007 0.39156 D3 -0.68765 -0.00028 0.00000 -0.02993 -0.02988 -0.71753 D4 2.86329 -0.00002 0.00000 -0.00623 -0.00620 2.85710 D5 1.15548 -0.00019 0.00000 -0.01526 -0.01524 1.14024 D6 -1.57676 0.00007 0.00000 0.00844 0.00844 -1.56832 D7 -3.10173 0.00003 0.00000 0.00257 0.00258 -3.09915 D8 1.02707 -0.00006 0.00000 0.00140 0.00138 1.02845 D9 -0.98595 0.00000 0.00000 0.00392 0.00393 -0.98202 D10 1.16845 0.00009 0.00000 0.00509 0.00511 1.17356 D11 -0.98594 0.00000 0.00000 0.00391 0.00391 -0.98203 D12 -2.99896 0.00005 0.00000 0.00643 0.00646 -2.99250 D13 -0.94732 0.00012 0.00000 0.00374 0.00375 -0.94357 D14 -3.10171 0.00003 0.00000 0.00256 0.00256 -3.09916 D15 1.16845 0.00009 0.00000 0.00508 0.00510 1.17356 D16 -3.10356 0.00001 0.00000 0.00346 0.00348 -3.10007 D17 0.68797 0.00027 0.00000 0.02968 0.02963 0.71760 D18 -1.15517 0.00019 0.00000 0.01500 0.01499 -1.14019 D19 -0.37132 -0.00025 0.00000 -0.02024 -0.02020 -0.39152 D20 -2.86298 0.00002 0.00000 0.00598 0.00595 -2.85703 D21 1.57706 -0.00007 0.00000 -0.00870 -0.00869 1.56837 D22 3.10107 -0.00003 0.00000 -0.00203 -0.00203 3.09904 D23 -1.16914 -0.00008 0.00000 -0.00452 -0.00454 -1.17368 D24 0.94663 -0.00011 0.00000 -0.00316 -0.00318 0.94345 D25 -1.02770 0.00006 0.00000 -0.00088 -0.00087 -1.02857 D26 0.98528 0.00001 0.00000 -0.00337 -0.00338 0.98190 D27 3.10105 -0.00003 0.00000 -0.00201 -0.00201 3.09903 D28 0.98527 0.00001 0.00000 -0.00336 -0.00337 0.98190 D29 2.99825 -0.00005 0.00000 -0.00586 -0.00588 2.99237 D30 -1.16917 -0.00008 0.00000 -0.00450 -0.00452 -1.17368 D31 -1.15522 0.00019 0.00000 0.01504 0.01503 -1.14019 D32 1.57694 -0.00007 0.00000 -0.00859 -0.00859 1.56835 D33 -3.10362 0.00001 0.00000 0.00353 0.00354 -3.10008 D34 -0.37146 -0.00024 0.00000 -0.02011 -0.02007 -0.39154 D35 0.68793 0.00027 0.00000 0.02971 0.02966 0.71759 D36 -2.86309 0.00002 0.00000 0.00607 0.00604 -2.85705 D37 1.15552 -0.00019 0.00000 -0.01529 -0.01527 1.14025 D38 3.10376 -0.00001 0.00000 -0.00361 -0.00363 3.10013 D39 -0.68767 -0.00027 0.00000 -0.02990 -0.02985 -0.71753 D40 -1.57665 0.00007 0.00000 0.00835 0.00835 -1.56830 D41 0.37159 0.00025 0.00000 0.02003 0.01999 0.39158 D42 2.86335 -0.00002 0.00000 -0.00626 -0.00623 2.85711 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000269 0.000300 YES Maximum Displacement 0.022133 0.001800 NO RMS Displacement 0.005711 0.001200 NO Predicted change in Energy=-6.684585D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953913 -1.219031 0.247259 2 1 0 1.309827 -2.146319 -0.201329 3 1 0 0.824315 -1.299233 1.325068 4 6 0 1.429730 -0.001036 -0.271959 5 6 0 0.955638 1.217715 0.247067 6 1 0 1.814123 -0.001389 -1.292566 7 1 0 1.312836 2.144420 -0.201703 8 1 0 0.826213 1.298293 1.324869 9 6 0 -0.954052 1.219026 -0.247242 10 1 0 -1.309951 2.146286 0.201416 11 1 0 -0.824510 1.299291 -1.325053 12 6 0 -1.429851 0.001002 0.271927 13 6 0 -0.955739 -1.217716 -0.247155 14 1 0 -1.814230 0.001302 1.292540 15 1 0 -1.312951 -2.144456 0.201534 16 1 0 -0.826251 -1.298218 -1.324955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089848 0.000000 3 H 1.088531 1.811950 0.000000 4 C 1.406947 2.149792 2.145305 0.000000 5 C 2.436747 3.412218 2.741233 1.406949 0.000000 6 H 2.143286 2.458829 3.084822 1.090595 2.143288 7 H 3.412213 4.290740 3.798477 2.149786 1.089847 8 H 2.741254 3.798489 2.597527 2.145309 1.088532 9 C 3.135121 4.056205 3.460690 2.677980 1.972627 10 H 4.056173 5.044987 4.205863 3.512966 2.448922 11 H 3.460766 4.205993 4.061292 2.807393 2.376371 12 C 2.677951 3.512947 2.807309 2.910845 2.677978 13 C 1.972617 2.448917 2.376368 2.677945 3.135114 14 H 3.200694 4.074758 2.941831 3.601519 3.200756 15 H 2.448913 2.653538 2.558249 3.512939 4.056200 16 H 2.376365 2.558249 3.122017 2.807300 3.460679 6 7 8 9 10 6 H 0.000000 7 H 2.458814 0.000000 8 H 3.084819 1.811948 0.000000 9 C 3.200767 2.448920 2.376375 0.000000 10 H 4.074841 2.653587 2.558209 1.089848 0.000000 11 H 2.941973 2.558204 3.122014 1.088531 1.811949 12 C 3.601529 3.512962 2.807397 1.406949 2.149789 13 C 3.200699 4.056163 3.460768 2.436743 3.412212 14 H 4.455079 4.074833 2.941967 2.143289 2.458822 15 H 4.074759 5.044979 4.205999 3.412216 4.290743 16 H 2.941834 4.205846 4.061290 2.741225 3.798470 11 12 13 14 15 11 H 0.000000 12 C 2.145306 0.000000 13 C 2.741243 1.406948 0.000000 14 H 3.084821 1.090596 2.143286 0.000000 15 H 3.798479 2.149793 1.089848 2.458832 0.000000 16 H 2.597510 2.145305 1.088531 3.084823 1.811950 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.953010 -1.218316 -0.254383 2 1 0 -1.312993 -2.145307 0.191564 3 1 0 -0.815369 -1.298678 -1.331182 4 6 0 -1.431796 0.000070 0.261177 5 6 0 -0.952887 1.218431 -0.254331 6 1 0 -1.823856 0.000068 1.278864 7 1 0 -1.312748 2.145433 0.191691 8 1 0 -0.815296 1.298849 -1.331133 9 6 0 0.953030 1.218322 0.254331 10 1 0 1.312999 2.145286 -0.191685 11 1 0 0.815444 1.298748 1.331133 12 6 0 1.431797 -0.000093 -0.261180 13 6 0 0.952869 -1.218421 0.254384 14 1 0 1.823844 -0.000143 -1.278873 15 1 0 1.312742 -2.145457 -0.191557 16 1 0 0.815215 -1.298762 1.331183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5155701 4.0607616 2.4562858 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5405049334 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6_Opt_Freq_B3LYP_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.001252 0.000090 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556981068 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000195314 -0.000156671 -0.000020785 2 1 -0.000004556 0.000019874 0.000028022 3 1 0.000032097 -0.000029226 -0.000018145 4 6 0.000189643 0.000001353 -0.000053304 5 6 -0.000194017 0.000155982 -0.000019720 6 1 -0.000059881 -0.000000115 0.000032998 7 1 -0.000004114 -0.000019154 0.000028262 8 1 0.000030756 0.000028459 -0.000018975 9 6 0.000194745 0.000156196 0.000020719 10 1 0.000004478 -0.000019662 -0.000028454 11 1 -0.000031188 0.000028796 0.000018438 12 6 -0.000188503 0.000000992 0.000053222 13 6 0.000194500 -0.000157518 0.000020943 14 1 0.000059289 -0.000000039 -0.000033364 15 1 0.000004555 0.000019909 -0.000028008 16 1 -0.000032487 -0.000029175 0.000018151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195314 RMS 0.000085550 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169286 RMS 0.000043060 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 --- -0.03854 0.00490 0.00777 0.01001 0.01194 Eigenvalues --- 0.01537 0.02508 0.02617 0.03853 0.03975 Eigenvalues --- 0.04155 0.04306 0.05330 0.05406 0.05427 Eigenvalues --- 0.05600 0.05679 0.05844 0.06164 0.06820 Eigenvalues --- 0.06978 0.07272 0.08310 0.10876 0.11894 Eigenvalues --- 0.13752 0.14639 0.15254 0.37526 0.37936 Eigenvalues --- 0.37978 0.38165 0.38192 0.38296 0.38313 Eigenvalues --- 0.38520 0.38597 0.38669 0.38939 0.45588 Eigenvalues --- 0.49283 0.51431 Eigenvectors required to have negative eigenvalues: R4 R9 D33 D1 D38 1 0.56673 -0.56668 -0.11059 -0.11058 -0.11053 D16 D41 D19 D2 D34 1 -0.11052 -0.10724 -0.10722 -0.10719 -0.10719 RFO step: Lambda0=3.116461950D-12 Lambda=-4.01839640D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00133634 RMS(Int)= 0.00000219 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R2 2.05702 -0.00002 0.00000 0.00012 0.00012 2.05714 R3 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R4 3.72771 -0.00010 0.00000 -0.00958 -0.00958 3.71812 R5 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R6 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R7 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R8 2.05703 -0.00002 0.00000 0.00011 0.00011 2.05714 R9 3.72772 -0.00010 0.00000 -0.00960 -0.00960 3.71812 R10 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R11 2.05703 -0.00002 0.00000 0.00012 0.00012 2.05714 R12 2.65875 0.00017 0.00000 0.00103 0.00103 2.65978 R13 2.65875 0.00017 0.00000 0.00104 0.00104 2.65978 R14 2.06093 -0.00005 0.00000 -0.00011 -0.00011 2.06082 R15 2.05951 -0.00003 0.00000 0.00007 0.00007 2.05958 R16 2.05702 -0.00002 0.00000 0.00012 0.00012 2.05714 A1 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A2 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A3 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A4 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A5 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A6 1.80732 0.00000 0.00000 0.00144 0.00144 1.80876 A7 2.09417 0.00003 0.00000 -0.00060 -0.00060 2.09356 A8 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A9 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A10 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A11 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A12 1.80734 -0.00001 0.00000 0.00141 0.00141 1.80876 A13 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A14 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A15 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A16 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A17 1.70415 0.00002 0.00000 0.00192 0.00192 1.70606 A18 1.80734 -0.00001 0.00000 0.00141 0.00141 1.80876 A19 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 A20 2.06488 0.00002 0.00000 -0.00096 -0.00096 2.06392 A21 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A22 2.09416 0.00003 0.00000 -0.00059 -0.00060 2.09356 A23 2.05361 -0.00002 0.00000 -0.00049 -0.00049 2.05313 A24 2.05361 -0.00002 0.00000 -0.00048 -0.00049 2.05313 A25 1.80732 -0.00001 0.00000 0.00143 0.00143 1.80876 A26 1.78600 0.00000 0.00000 0.00103 0.00103 1.78703 A27 1.70415 0.00002 0.00000 0.00191 0.00191 1.70606 A28 2.06489 0.00002 0.00000 -0.00097 -0.00097 2.06392 A29 2.05947 -0.00001 0.00000 -0.00059 -0.00060 2.05887 A30 1.96464 -0.00002 0.00000 -0.00124 -0.00124 1.96340 D1 3.10012 0.00000 0.00000 -0.00080 -0.00080 3.09932 D2 0.39156 0.00002 0.00000 0.00325 0.00325 0.39481 D3 -0.71753 -0.00002 0.00000 -0.00553 -0.00553 -0.72306 D4 2.85710 0.00000 0.00000 -0.00148 -0.00148 2.85561 D5 1.14024 0.00000 0.00000 -0.00258 -0.00258 1.13766 D6 -1.56832 0.00002 0.00000 0.00147 0.00147 -1.56684 D7 -3.09915 0.00001 0.00000 0.00075 0.00075 -3.09840 D8 1.02845 -0.00001 0.00000 0.00078 0.00078 1.02923 D9 -0.98202 0.00001 0.00000 0.00125 0.00125 -0.98077 D10 1.17356 0.00002 0.00000 0.00122 0.00122 1.17478 D11 -0.98203 0.00001 0.00000 0.00125 0.00125 -0.98078 D12 -2.99250 0.00002 0.00000 0.00172 0.00172 -2.99078 D13 -0.94357 0.00003 0.00000 0.00073 0.00073 -0.94284 D14 -3.09916 0.00001 0.00000 0.00076 0.00076 -3.09840 D15 1.17356 0.00002 0.00000 0.00122 0.00122 1.17478 D16 -3.10007 0.00000 0.00000 0.00075 0.00076 -3.09932 D17 0.71760 0.00002 0.00000 0.00546 0.00546 0.72306 D18 -1.14019 0.00000 0.00000 0.00252 0.00252 -1.13766 D19 -0.39152 -0.00002 0.00000 -0.00329 -0.00329 -0.39481 D20 -2.85703 0.00000 0.00000 0.00141 0.00141 -2.85562 D21 1.56837 -0.00002 0.00000 -0.00153 -0.00153 1.56684 D22 3.09904 -0.00001 0.00000 -0.00063 -0.00063 3.09840 D23 -1.17368 -0.00002 0.00000 -0.00110 -0.00110 -1.17478 D24 0.94345 -0.00003 0.00000 -0.00061 -0.00061 0.94285 D25 -1.02857 0.00001 0.00000 -0.00066 -0.00066 -1.02923 D26 0.98190 -0.00001 0.00000 -0.00112 -0.00112 0.98078 D27 3.09903 -0.00001 0.00000 -0.00063 -0.00063 3.09840 D28 0.98190 -0.00001 0.00000 -0.00112 -0.00112 0.98078 D29 2.99237 -0.00002 0.00000 -0.00158 -0.00159 2.99078 D30 -1.17368 -0.00002 0.00000 -0.00109 -0.00110 -1.17478 D31 -1.14019 0.00000 0.00000 0.00253 0.00252 -1.13766 D32 1.56835 -0.00002 0.00000 -0.00151 -0.00151 1.56684 D33 -3.10008 0.00000 0.00000 0.00076 0.00076 -3.09932 D34 -0.39154 -0.00002 0.00000 -0.00328 -0.00328 -0.39481 D35 0.71759 0.00002 0.00000 0.00547 0.00547 0.72306 D36 -2.85705 0.00000 0.00000 0.00144 0.00144 -2.85562 D37 1.14025 0.00000 0.00000 -0.00258 -0.00258 1.13766 D38 3.10013 0.00000 0.00000 -0.00080 -0.00081 3.09932 D39 -0.71753 -0.00002 0.00000 -0.00554 -0.00553 -0.72306 D40 -1.56830 0.00002 0.00000 0.00145 0.00145 -1.56684 D41 0.39158 0.00002 0.00000 0.00323 0.00323 0.39481 D42 2.85711 0.00000 0.00000 -0.00150 -0.00150 2.85562 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.004751 0.001800 NO RMS Displacement 0.001336 0.001200 NO Predicted change in Energy=-2.009165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951420 -1.219292 0.246770 2 1 0 1.308535 -2.146199 -0.201737 3 1 0 0.823730 -1.300401 1.324800 4 6 0 1.429239 -0.001021 -0.271449 5 6 0 0.953130 1.217977 0.246632 6 1 0 1.813028 -0.001347 -1.292223 7 1 0 1.311541 2.144331 -0.201981 8 1 0 0.825550 1.299388 1.324653 9 6 0 -0.951538 1.219284 -0.246806 10 1 0 -1.308652 2.146191 0.201700 11 1 0 -0.823847 1.300391 -1.324837 12 6 0 -1.429357 0.001014 0.271413 13 6 0 -0.953247 -1.217985 -0.246666 14 1 0 -1.813146 0.001341 1.292188 15 1 0 -1.311659 -2.144339 0.201947 16 1 0 -0.825669 -1.299396 -1.324687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 1.407496 2.149701 2.145469 0.000000 5 C 2.437270 3.412481 2.742520 1.407496 0.000000 6 H 2.143422 2.458467 3.084649 1.090539 2.143421 7 H 3.412481 4.290531 3.799368 2.149701 1.089883 8 H 2.742521 3.799369 2.599789 2.145470 1.088592 9 C 3.132335 4.054187 3.459817 2.675416 1.967547 10 H 4.054188 5.043515 4.205639 3.511472 2.445252 11 H 3.459815 4.205637 4.061921 2.807079 2.373595 12 C 2.675416 3.511473 2.807081 2.909686 2.675417 13 C 1.967546 2.445252 2.373594 2.675417 3.132336 14 H 3.197760 4.072914 2.940869 3.599725 3.197760 15 H 2.445251 2.651110 2.555958 3.511473 4.054188 16 H 2.373592 2.555957 3.120946 2.807080 3.459817 6 7 8 9 10 6 H 0.000000 7 H 2.458466 0.000000 8 H 3.084650 1.811278 0.000000 9 C 3.197759 2.445250 2.373592 0.000000 10 H 4.072912 2.651108 2.555957 1.089883 0.000000 11 H 2.940867 2.555958 3.120946 1.088592 1.811278 12 C 3.599726 3.511472 2.807079 1.407496 2.149701 13 C 3.197761 4.054187 3.459816 2.437270 3.412481 14 H 4.452901 4.072912 2.940866 2.143422 2.458467 15 H 4.072914 5.043514 4.205638 3.412481 4.290531 16 H 2.940868 4.205638 4.061921 2.742520 3.799368 11 12 13 14 15 11 H 0.000000 12 C 2.145469 0.000000 13 C 2.742520 1.407496 0.000000 14 H 3.084649 1.090539 2.143421 0.000000 15 H 3.799368 2.149702 1.089883 2.458467 0.000000 16 H 2.599787 2.145470 1.088592 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950357 -1.218641 -0.254200 2 1 0 -1.311632 -2.145273 0.191533 3 1 0 -0.814249 -1.299899 -1.331188 4 6 0 -1.431388 -0.000008 0.260182 5 6 0 -0.950372 1.218629 -0.254201 6 1 0 -1.823194 -0.000009 1.277907 7 1 0 -1.311656 2.145258 0.191532 8 1 0 -0.814262 1.299890 -1.331189 9 6 0 0.950357 1.218640 0.254201 10 1 0 1.311632 2.145273 -0.191531 11 1 0 0.814248 1.299897 1.331189 12 6 0 1.431389 0.000009 -0.260183 13 6 0 0.950372 -1.218629 0.254200 14 1 0 1.823193 0.000011 -1.277907 15 1 0 1.311656 -2.145258 -0.191533 16 1 0 0.814263 -1.299890 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147753 4.0709048 2.4592527 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276223073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6_Opt_Freq_B3LYP_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000234 -0.000032 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001432 -0.000024740 0.000014224 2 1 -0.000002378 0.000006047 -0.000001050 3 1 0.000004161 0.000000310 -0.000007525 4 6 0.000016111 -0.000000119 -0.000034541 5 6 -0.000001889 0.000024934 0.000014134 6 1 -0.000005157 -0.000000056 0.000007460 7 1 -0.000002178 -0.000005940 -0.000001053 8 1 0.000004336 -0.000000393 -0.000007483 9 6 0.000001310 0.000024727 -0.000014099 10 1 0.000002359 -0.000005997 0.000001056 11 1 -0.000004121 -0.000000281 0.000007429 12 6 -0.000016074 0.000000131 0.000034601 13 6 0.000001854 -0.000025112 -0.000014107 14 1 0.000005142 0.000000023 -0.000007471 15 1 0.000002270 0.000006098 0.000001013 16 1 -0.000004312 0.000000368 0.000007412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034601 RMS 0.000011924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022286 RMS 0.000005435 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 --- -0.03854 0.00490 0.00787 0.01006 0.01194 Eigenvalues --- 0.01537 0.02508 0.02617 0.03853 0.03975 Eigenvalues --- 0.04155 0.04305 0.05330 0.05405 0.05425 Eigenvalues --- 0.05599 0.05679 0.05844 0.06160 0.06819 Eigenvalues --- 0.06977 0.07272 0.08302 0.10874 0.11890 Eigenvalues --- 0.13749 0.14637 0.15252 0.37525 0.37936 Eigenvalues --- 0.37962 0.38165 0.38192 0.38295 0.38313 Eigenvalues --- 0.38511 0.38597 0.38669 0.38939 0.45587 Eigenvalues --- 0.49283 0.51444 Eigenvectors required to have negative eigenvalues: R4 R9 D33 D1 D38 1 -0.56682 0.56672 0.11046 0.11045 0.11040 D16 D41 D19 D2 D34 1 0.11039 0.10710 0.10706 0.10705 0.10703 RFO step: Lambda0=5.310335505D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002457 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R6 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00011 0.00011 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65982 R14 2.06082 -0.00001 0.00000 -0.00003 -0.00003 2.06079 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A8 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A9 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00001 -0.00001 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A22 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A23 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A24 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 0.00000 0.00000 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D2 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39476 D3 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D4 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D5 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D6 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D7 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D8 1.02923 0.00000 0.00000 0.00003 0.00003 1.02926 D9 -0.98077 0.00000 0.00000 0.00001 0.00001 -0.98077 D10 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D11 -0.98078 0.00000 0.00000 0.00001 0.00001 -0.98077 D12 -2.99078 0.00000 0.00000 -0.00001 -0.00001 -2.99079 D13 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94286 D14 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D15 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D16 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D17 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D18 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D19 -0.39481 0.00000 0.00000 0.00005 0.00005 -0.39476 D20 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D21 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D22 3.09840 0.00000 0.00000 -0.00001 -0.00001 3.09840 D23 -1.17478 0.00000 0.00000 0.00001 0.00001 -1.17476 D24 0.94285 0.00000 0.00000 0.00002 0.00002 0.94286 D25 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02926 D26 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D27 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D28 0.98078 0.00000 0.00000 -0.00001 -0.00001 0.98077 D29 2.99078 0.00000 0.00000 0.00001 0.00001 2.99079 D30 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D31 -1.13766 0.00000 0.00000 -0.00003 -0.00003 -1.13770 D32 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D33 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D34 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39476 D35 0.72306 0.00000 0.00000 -0.00004 -0.00004 0.72302 D36 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D37 1.13766 0.00000 0.00000 0.00003 0.00003 1.13770 D38 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D39 -0.72306 0.00000 0.00000 0.00004 0.00004 -0.72302 D40 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D41 0.39481 0.00000 0.00000 -0.00005 -0.00005 0.39476 D42 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.382251D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A3 A(2,1,13) 102.3893 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A5 A(3,1,13) 97.7502 -DE/DX = 0.0 ! ! A6 A(4,1,13) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9524 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6355 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.2538 -DE/DX = 0.0 ! ! A11 A(4,5,8) 117.9646 -DE/DX = 0.0 ! ! A12 A(4,5,9) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.7501 -DE/DX = 0.0 ! ! A16 A(5,9,10) 102.3893 -DE/DX = 0.0 ! ! A17 A(5,9,11) 97.7502 -DE/DX = 0.0 ! ! A18 A(5,9,12) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9524 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6355 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(1,13,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.3892 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.2538 -DE/DX = 0.0 ! ! A29 A(12,13,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.5781 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.6211 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.4284 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6147 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 65.1833 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -89.7736 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -177.5252 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 58.9705 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -56.1943 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) 67.3099 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -56.1943 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -171.3591 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -54.021 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -177.5252 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 67.31 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.5779 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 41.4283 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) -65.1834 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -22.621 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -163.6148 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) 89.7736 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) 177.5253 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) -67.3098 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) 54.0211 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) -58.9704 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 56.1944 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 177.5253 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 56.1943 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) 171.3592 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) -67.3099 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) -65.1834 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) 89.7735 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -177.5781 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -22.6212 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 41.4284 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -163.6147 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) 65.1833 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) 177.5779 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) -41.4283 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) -89.7736 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 22.621 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 163.6148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.951420 -1.219292 0.246770 2 1 0 1.308535 -2.146199 -0.201737 3 1 0 0.823730 -1.300401 1.324800 4 6 0 1.429239 -0.001021 -0.271449 5 6 0 0.953130 1.217977 0.246632 6 1 0 1.813028 -0.001347 -1.292223 7 1 0 1.311541 2.144331 -0.201981 8 1 0 0.825550 1.299388 1.324653 9 6 0 -0.951538 1.219284 -0.246806 10 1 0 -1.308652 2.146191 0.201700 11 1 0 -0.823847 1.300391 -1.324837 12 6 0 -1.429357 0.001014 0.271413 13 6 0 -0.953247 -1.217985 -0.246666 14 1 0 -1.813146 0.001341 1.292188 15 1 0 -1.311659 -2.144339 0.201947 16 1 0 -0.825669 -1.299396 -1.324687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 1.407496 2.149701 2.145469 0.000000 5 C 2.437270 3.412481 2.742520 1.407496 0.000000 6 H 2.143422 2.458467 3.084649 1.090539 2.143421 7 H 3.412481 4.290531 3.799368 2.149701 1.089883 8 H 2.742521 3.799369 2.599789 2.145470 1.088592 9 C 3.132335 4.054187 3.459817 2.675416 1.967547 10 H 4.054188 5.043515 4.205639 3.511472 2.445252 11 H 3.459815 4.205637 4.061921 2.807079 2.373595 12 C 2.675416 3.511473 2.807081 2.909686 2.675417 13 C 1.967546 2.445252 2.373594 2.675417 3.132336 14 H 3.197760 4.072914 2.940869 3.599725 3.197760 15 H 2.445251 2.651110 2.555958 3.511473 4.054188 16 H 2.373592 2.555957 3.120946 2.807080 3.459817 6 7 8 9 10 6 H 0.000000 7 H 2.458466 0.000000 8 H 3.084650 1.811278 0.000000 9 C 3.197759 2.445250 2.373592 0.000000 10 H 4.072912 2.651108 2.555957 1.089883 0.000000 11 H 2.940867 2.555958 3.120946 1.088592 1.811278 12 C 3.599726 3.511472 2.807079 1.407496 2.149701 13 C 3.197761 4.054187 3.459816 2.437270 3.412481 14 H 4.452901 4.072912 2.940866 2.143422 2.458467 15 H 4.072914 5.043514 4.205638 3.412481 4.290531 16 H 2.940868 4.205638 4.061921 2.742520 3.799368 11 12 13 14 15 11 H 0.000000 12 C 2.145469 0.000000 13 C 2.742520 1.407496 0.000000 14 H 3.084649 1.090539 2.143421 0.000000 15 H 3.799368 2.149702 1.089883 2.458467 0.000000 16 H 2.599787 2.145470 1.088592 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950357 -1.218641 -0.254200 2 1 0 -1.311632 -2.145273 0.191533 3 1 0 -0.814249 -1.299899 -1.331188 4 6 0 -1.431388 -0.000008 0.260182 5 6 0 -0.950372 1.218629 -0.254201 6 1 0 -1.823194 -0.000009 1.277907 7 1 0 -1.311656 2.145258 0.191532 8 1 0 -0.814262 1.299890 -1.331189 9 6 0 0.950357 1.218640 0.254201 10 1 0 1.311632 2.145273 -0.191531 11 1 0 0.814248 1.299897 1.331189 12 6 0 1.431389 0.000009 -0.260183 13 6 0 0.950372 -1.218629 0.254200 14 1 0 1.823193 0.000011 -1.277907 15 1 0 1.311656 -2.145258 -0.191533 16 1 0 0.814263 -1.299890 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147753 4.0709048 2.4592527 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.359563 0.375396 0.552865 -0.047609 -0.053272 2 H 0.359563 0.577363 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575623 -0.033089 -0.008052 0.005619 4 C 0.552865 -0.028095 -0.033089 4.831591 0.552866 0.377856 5 C -0.047609 0.005478 -0.008052 0.552866 5.092113 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377856 -0.053272 0.616932 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C -0.021657 0.000565 -0.000150 -0.040062 0.148780 -0.001121 10 H 0.000565 -0.000002 -0.000044 0.002172 -0.009392 -0.000048 11 H -0.000150 -0.000044 0.000066 -0.007663 -0.023416 0.001524 12 C -0.040062 0.002172 -0.007663 -0.055274 -0.040062 -0.000547 13 C 0.148781 -0.009392 -0.023416 -0.040062 -0.021657 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H -0.009392 -0.000788 -0.002091 0.002172 0.000565 -0.000048 16 H -0.023416 -0.002091 0.002412 -0.007663 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021657 0.000565 -0.000150 -0.040062 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002172 3 H -0.000122 0.004809 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.028095 -0.033089 -0.040062 0.002172 -0.007663 -0.055274 5 C 0.359563 0.375396 0.148780 -0.009392 -0.023416 -0.040062 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577363 -0.041723 -0.009392 -0.000788 -0.002091 0.002172 8 H -0.041723 0.575623 -0.023416 -0.002091 0.002412 -0.007663 9 C -0.009392 -0.023416 5.092114 0.359563 0.375396 0.552866 10 H -0.000788 -0.002091 0.359563 0.577363 -0.041723 -0.028095 11 H -0.002091 0.002412 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002172 -0.007663 0.552866 -0.028095 -0.033089 4.831592 13 C 0.000565 -0.000150 -0.047609 0.005478 -0.008052 0.552866 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 15 H -0.000002 -0.000044 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.000044 0.000066 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C 0.148781 -0.001121 -0.009392 -0.023416 2 H -0.009392 -0.000048 -0.000788 -0.002091 3 H -0.023416 0.001524 -0.002091 0.002412 4 C -0.040062 -0.000547 0.002172 -0.007663 5 C -0.021657 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047609 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552866 0.377856 -0.028095 -0.033089 13 C 5.092113 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577363 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150900 4 C -0.045884 5 C -0.330029 6 H 0.114868 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 H 0.144637 11 H 0.150900 12 C -0.045884 13 C -0.330029 14 H 0.114868 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C 0.068984 5 C -0.034492 9 C -0.034492 12 C 0.068983 13 C -0.034492 Electronic spatial extent (au): = 571.0630 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= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0149 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= -0.0003 XXXZ= -10.2055 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276223073D+02 E-N=-1.003390391051D+03 KE= 2.321956812046D+02 1|1| IMPERIAL COLLEGE-CHWS-291|FTS|RB3LYP|6-31G(d)|C6H10|JL8913|11-Feb -2016|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivi ty||Opt + Freq of chair TS hexadiene from frozen Berry B3LYP/6-31G||0, 1|C,0.9514201209,-1.2192922471,0.2467698507|H,1.3085347442,-2.14619884 84,-0.2017371512|H,0.8237299699,-1.3004005434,1.3248004062|C,1.4292389 406,-0.0010212041,-0.2714486663|C,0.9531296388,1.2179770454,0.24663193 84|H,1.813028293,-0.0013474014,-1.292222971|H,1.3115412852,2.144331380 4,-0.2019808215|H,0.8255499676,1.2993875676,1.3246527212|C,-0.95153768 95,1.2192840191,-0.2468062688|H,-1.3086521518,2.1461911242,0.201699652 |H,-0.8238468241,1.3003909047,-1.3248366796|C,-1.4293566936,0.00101372 06,0.2714134556|C,-0.9532472051,-1.2179850095,-0.2466662231|H,-1.81314 55841,0.0013412466,1.2921879604|H,-1.3116594334,-2.1443392608,0.201946 931|H,-0.8256689285,-1.2993959339,-1.324687054||Version=EM64W-G09RevD. 01|State=1-A|HF=-234.556983|RMSD=5.353e-009|RMSF=1.192e-005|Dipole=0.0 000007,0.0000004,-0.0000002|Quadrupole=-3.2154942,1.9222803,1.2932139, 0.0035322,-1.2066824,0.0008103|PG=C01 [X(C6H10)]||@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 1 minutes 55.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 13:56:50 2016. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6_Opt_Freq_B3LYP_6-31G.chk" -------------------------------------------------------------- Opt + Freq of chair TS hexadiene from frozen Berry B3LYP/6-31G -------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9514201209,-1.2192922471,0.2467698507 H,0,1.3085347442,-2.1461988484,-0.2017371512 H,0,0.8237299699,-1.3004005434,1.3248004062 C,0,1.4292389406,-0.0010212041,-0.2714486663 C,0,0.9531296388,1.2179770454,0.2466319384 H,0,1.813028293,-0.0013474014,-1.292222971 H,0,1.3115412852,2.1443313804,-0.2019808215 H,0,0.8255499676,1.2993875676,1.3246527212 C,0,-0.9515376895,1.2192840191,-0.2468062688 H,0,-1.3086521518,2.1461911242,0.201699652 H,0,-0.8238468241,1.3003909047,-1.3248366796 C,0,-1.4293566936,0.0010137206,0.2714134556 C,0,-0.9532472051,-1.2179850095,-0.2466662231 H,0,-1.8131455841,0.0013412466,1.2921879604 H,0,-1.3116594334,-2.1443392608,0.201946931 H,0,-0.8256689285,-1.2993959339,-1.324687054 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4075 calculate D2E/DX2 analytically ! ! R4 R(1,13) 1.9675 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.4075 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(5,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.9675 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0899 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0886 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.4075 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.0905 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4945 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.2537 calculate D2E/DX2 analytically ! ! A3 A(2,1,13) 102.3893 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 117.9645 calculate D2E/DX2 analytically ! ! A5 A(3,1,13) 97.7502 calculate D2E/DX2 analytically ! ! A6 A(4,1,13) 103.6341 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.9524 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 117.6355 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.6354 calculate D2E/DX2 analytically ! ! A10 A(4,5,7) 118.2538 calculate D2E/DX2 analytically ! ! A11 A(4,5,8) 117.9646 calculate D2E/DX2 analytically ! ! A12 A(4,5,9) 103.6341 calculate D2E/DX2 analytically ! ! A13 A(7,5,8) 112.4945 calculate D2E/DX2 analytically ! ! A14 A(7,5,9) 102.3892 calculate D2E/DX2 analytically ! ! A15 A(8,5,9) 97.7501 calculate D2E/DX2 analytically ! ! A16 A(5,9,10) 102.3893 calculate D2E/DX2 analytically ! ! A17 A(5,9,11) 97.7502 calculate D2E/DX2 analytically ! ! A18 A(5,9,12) 103.6341 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4945 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.2537 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 117.9645 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 119.9524 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 117.6355 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.6354 calculate D2E/DX2 analytically ! ! A25 A(1,13,12) 103.6341 calculate D2E/DX2 analytically ! ! A26 A(1,13,15) 102.3892 calculate D2E/DX2 analytically ! ! A27 A(1,13,16) 97.7501 calculate D2E/DX2 analytically ! ! A28 A(12,13,15) 118.2538 calculate D2E/DX2 analytically ! ! A29 A(12,13,16) 117.9645 calculate D2E/DX2 analytically ! ! A30 A(15,13,16) 112.4945 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 177.5781 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 22.6211 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -41.4284 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 163.6147 calculate D2E/DX2 analytically ! ! D5 D(13,1,4,5) 65.1833 calculate D2E/DX2 analytically ! ! D6 D(13,1,4,6) -89.7736 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,12) -177.5252 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,15) 58.9705 calculate D2E/DX2 analytically ! ! D9 D(2,1,13,16) -56.1943 calculate D2E/DX2 analytically ! ! D10 D(3,1,13,12) 67.3099 calculate D2E/DX2 analytically ! ! D11 D(3,1,13,15) -56.1943 calculate D2E/DX2 analytically ! ! D12 D(3,1,13,16) -171.3591 calculate D2E/DX2 analytically ! ! D13 D(4,1,13,12) -54.021 calculate D2E/DX2 analytically ! ! D14 D(4,1,13,15) -177.5252 calculate D2E/DX2 analytically ! ! D15 D(4,1,13,16) 67.31 calculate D2E/DX2 analytically ! ! D16 D(1,4,5,7) -177.5779 calculate D2E/DX2 analytically ! ! D17 D(1,4,5,8) 41.4283 calculate D2E/DX2 analytically ! ! D18 D(1,4,5,9) -65.1834 calculate D2E/DX2 analytically ! ! D19 D(6,4,5,7) -22.621 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,8) -163.6148 calculate D2E/DX2 analytically ! ! D21 D(6,4,5,9) 89.7736 calculate D2E/DX2 analytically ! ! D22 D(4,5,9,10) 177.5253 calculate D2E/DX2 analytically ! ! D23 D(4,5,9,11) -67.3098 calculate D2E/DX2 analytically ! ! D24 D(4,5,9,12) 54.0211 calculate D2E/DX2 analytically ! ! D25 D(7,5,9,10) -58.9704 calculate D2E/DX2 analytically ! ! D26 D(7,5,9,11) 56.1944 calculate D2E/DX2 analytically ! ! D27 D(7,5,9,12) 177.5253 calculate D2E/DX2 analytically ! ! D28 D(8,5,9,10) 56.1943 calculate D2E/DX2 analytically ! ! D29 D(8,5,9,11) 171.3592 calculate D2E/DX2 analytically ! ! D30 D(8,5,9,12) -67.3099 calculate D2E/DX2 analytically ! ! D31 D(5,9,12,13) -65.1834 calculate D2E/DX2 analytically ! ! D32 D(5,9,12,14) 89.7735 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) -177.5781 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -22.6212 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 41.4284 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) -163.6147 calculate D2E/DX2 analytically ! ! D37 D(9,12,13,1) 65.1833 calculate D2E/DX2 analytically ! ! D38 D(9,12,13,15) 177.5779 calculate D2E/DX2 analytically ! ! D39 D(9,12,13,16) -41.4283 calculate D2E/DX2 analytically ! ! D40 D(14,12,13,1) -89.7736 calculate D2E/DX2 analytically ! ! D41 D(14,12,13,15) 22.621 calculate D2E/DX2 analytically ! ! D42 D(14,12,13,16) 163.6148 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 0.951420 -1.219292 0.246770 2 1 0 1.308535 -2.146199 -0.201737 3 1 0 0.823730 -1.300401 1.324800 4 6 0 1.429239 -0.001021 -0.271449 5 6 0 0.953130 1.217977 0.246632 6 1 0 1.813028 -0.001347 -1.292223 7 1 0 1.311541 2.144331 -0.201981 8 1 0 0.825550 1.299388 1.324653 9 6 0 -0.951538 1.219284 -0.246806 10 1 0 -1.308652 2.146191 0.201700 11 1 0 -0.823847 1.300391 -1.324837 12 6 0 -1.429357 0.001014 0.271413 13 6 0 -0.953247 -1.217985 -0.246666 14 1 0 -1.813146 0.001341 1.292188 15 1 0 -1.311659 -2.144339 0.201947 16 1 0 -0.825669 -1.299396 -1.324687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089883 0.000000 3 H 1.088592 1.811278 0.000000 4 C 1.407496 2.149701 2.145469 0.000000 5 C 2.437270 3.412481 2.742520 1.407496 0.000000 6 H 2.143422 2.458467 3.084649 1.090539 2.143421 7 H 3.412481 4.290531 3.799368 2.149701 1.089883 8 H 2.742521 3.799369 2.599789 2.145470 1.088592 9 C 3.132335 4.054187 3.459817 2.675416 1.967547 10 H 4.054188 5.043515 4.205639 3.511472 2.445252 11 H 3.459815 4.205637 4.061921 2.807079 2.373595 12 C 2.675416 3.511473 2.807081 2.909686 2.675417 13 C 1.967546 2.445252 2.373594 2.675417 3.132336 14 H 3.197760 4.072914 2.940869 3.599725 3.197760 15 H 2.445251 2.651110 2.555958 3.511473 4.054188 16 H 2.373592 2.555957 3.120946 2.807080 3.459817 6 7 8 9 10 6 H 0.000000 7 H 2.458466 0.000000 8 H 3.084650 1.811278 0.000000 9 C 3.197759 2.445250 2.373592 0.000000 10 H 4.072912 2.651108 2.555957 1.089883 0.000000 11 H 2.940867 2.555958 3.120946 1.088592 1.811278 12 C 3.599726 3.511472 2.807079 1.407496 2.149701 13 C 3.197761 4.054187 3.459816 2.437270 3.412481 14 H 4.452901 4.072912 2.940866 2.143422 2.458467 15 H 4.072914 5.043514 4.205638 3.412481 4.290531 16 H 2.940868 4.205638 4.061921 2.742520 3.799368 11 12 13 14 15 11 H 0.000000 12 C 2.145469 0.000000 13 C 2.742520 1.407496 0.000000 14 H 3.084649 1.090539 2.143421 0.000000 15 H 3.799368 2.149702 1.089883 2.458467 0.000000 16 H 2.599787 2.145470 1.088592 3.084649 1.811278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.950357 -1.218641 -0.254200 2 1 0 -1.311632 -2.145273 0.191533 3 1 0 -0.814249 -1.299899 -1.331188 4 6 0 -1.431388 -0.000008 0.260182 5 6 0 -0.950372 1.218629 -0.254201 6 1 0 -1.823194 -0.000009 1.277907 7 1 0 -1.311656 2.145258 0.191532 8 1 0 -0.814262 1.299890 -1.331189 9 6 0 0.950357 1.218640 0.254201 10 1 0 1.311632 2.145273 -0.191531 11 1 0 0.814248 1.299897 1.331189 12 6 0 1.431389 0.000009 -0.260183 13 6 0 0.950372 -1.218629 0.254200 14 1 0 1.823193 0.000011 -1.277907 15 1 0 1.311656 -2.145258 -0.191533 16 1 0 0.814263 -1.299890 1.331188 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147753 4.0709048 2.4592527 Standard basis: 6-31G(d) (6D, 7F) There are 110 symmetry adapted cartesian basis functions of A symmetry. There are 110 symmetry adapted basis functions of A symmetry. 110 basis functions, 208 primitive gaussians, 110 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.6276223073 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 110 RedAO= T EigKep= 4.42D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jl8913\Desktop\Transition State\chair_TS_opt_2_freeze_6_Opt_Freq_B3LYP_6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556983030 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.86D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 3.92D-15 1.96D-09 XBig12= 2.04D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.82D-04 2.61D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.15D-05. 20 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.00D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.05D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 263 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18656 -10.18654 -10.18654 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80656 -0.74816 -0.69942 -0.62958 Alpha occ. eigenvalues -- -0.55618 -0.54153 -0.46974 -0.44894 -0.43222 Alpha occ. eigenvalues -- -0.40024 -0.37180 -0.36423 -0.35736 -0.34740 Alpha occ. eigenvalues -- -0.33447 -0.26415 -0.19349 Alpha virt. eigenvalues -- -0.01122 0.06354 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14652 0.15199 0.15430 0.18920 0.19152 Alpha virt. eigenvalues -- 0.19791 0.19916 0.22333 0.30420 0.31674 Alpha virt. eigenvalues -- 0.35233 0.35281 0.50257 0.51132 0.51633 Alpha virt. eigenvalues -- 0.52406 0.57505 0.57623 0.60942 0.62536 Alpha virt. eigenvalues -- 0.63430 0.64907 0.66891 0.74335 0.74748 Alpha virt. eigenvalues -- 0.79551 0.80637 0.81027 0.83903 0.85956 Alpha virt. eigenvalues -- 0.86125 0.87828 0.90601 0.93796 0.94167 Alpha virt. eigenvalues -- 0.94237 0.96054 0.97654 1.04808 1.16474 Alpha virt. eigenvalues -- 1.17992 1.22315 1.24483 1.37531 1.39591 Alpha virt. eigenvalues -- 1.40547 1.52919 1.56365 1.58510 1.71491 Alpha virt. eigenvalues -- 1.73395 1.74578 1.80036 1.80932 1.89200 Alpha virt. eigenvalues -- 1.95331 2.01550 2.04005 2.08511 2.08582 Alpha virt. eigenvalues -- 2.09168 2.24239 2.24531 2.26416 2.27465 Alpha virt. eigenvalues -- 2.28709 2.29589 2.31001 2.47294 2.51651 Alpha virt. eigenvalues -- 2.58636 2.59399 2.76196 2.79159 2.81319 Alpha virt. eigenvalues -- 2.84713 4.14463 4.25296 4.26651 4.42182 Alpha virt. eigenvalues -- 4.42275 4.50733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092114 0.359563 0.375396 0.552865 -0.047609 -0.053272 2 H 0.359563 0.577363 -0.041723 -0.028095 0.005478 -0.007270 3 H 0.375396 -0.041723 0.575623 -0.033089 -0.008052 0.005619 4 C 0.552865 -0.028095 -0.033089 4.831592 0.552866 0.377856 5 C -0.047609 0.005478 -0.008052 0.552866 5.092113 -0.053272 6 H -0.053272 -0.007270 0.005619 0.377856 -0.053272 0.616932 7 H 0.005478 -0.000204 -0.000122 -0.028095 0.359563 -0.007270 8 H -0.008052 -0.000122 0.004809 -0.033089 0.375396 0.005619 9 C -0.021657 0.000565 -0.000150 -0.040062 0.148780 -0.001121 10 H 0.000565 -0.000002 -0.000044 0.002172 -0.009392 -0.000048 11 H -0.000150 -0.000044 0.000066 -0.007663 -0.023416 0.001524 12 C -0.040062 0.002172 -0.007663 -0.055274 -0.040062 -0.000547 13 C 0.148781 -0.009392 -0.023416 -0.040062 -0.021657 -0.001121 14 H -0.001121 -0.000048 0.001524 -0.000547 -0.001121 0.000027 15 H -0.009392 -0.000788 -0.002091 0.002172 0.000565 -0.000048 16 H -0.023416 -0.002091 0.002412 -0.007663 -0.000150 0.001524 7 8 9 10 11 12 1 C 0.005478 -0.008052 -0.021657 0.000565 -0.000150 -0.040062 2 H -0.000204 -0.000122 0.000565 -0.000002 -0.000044 0.002172 3 H -0.000122 0.004809 -0.000150 -0.000044 0.000066 -0.007663 4 C -0.028095 -0.033089 -0.040062 0.002172 -0.007663 -0.055274 5 C 0.359563 0.375396 0.148780 -0.009392 -0.023416 -0.040062 6 H -0.007270 0.005619 -0.001121 -0.000048 0.001524 -0.000547 7 H 0.577363 -0.041723 -0.009392 -0.000788 -0.002091 0.002172 8 H -0.041723 0.575623 -0.023416 -0.002091 0.002412 -0.007663 9 C -0.009392 -0.023416 5.092114 0.359563 0.375396 0.552866 10 H -0.000788 -0.002091 0.359563 0.577363 -0.041723 -0.028095 11 H -0.002091 0.002412 0.375396 -0.041723 0.575623 -0.033089 12 C 0.002172 -0.007663 0.552866 -0.028095 -0.033089 4.831591 13 C 0.000565 -0.000150 -0.047609 0.005478 -0.008052 0.552866 14 H -0.000048 0.001524 -0.053272 -0.007270 0.005619 0.377856 15 H -0.000002 -0.000044 0.005478 -0.000204 -0.000122 -0.028095 16 H -0.000044 0.000066 -0.008052 -0.000122 0.004809 -0.033089 13 14 15 16 1 C 0.148781 -0.001121 -0.009392 -0.023416 2 H -0.009392 -0.000048 -0.000788 -0.002091 3 H -0.023416 0.001524 -0.002091 0.002412 4 C -0.040062 -0.000547 0.002172 -0.007663 5 C -0.021657 -0.001121 0.000565 -0.000150 6 H -0.001121 0.000027 -0.000048 0.001524 7 H 0.000565 -0.000048 -0.000002 -0.000044 8 H -0.000150 0.001524 -0.000044 0.000066 9 C -0.047609 -0.053272 0.005478 -0.008052 10 H 0.005478 -0.007270 -0.000204 -0.000122 11 H -0.008052 0.005619 -0.000122 0.004809 12 C 0.552866 0.377856 -0.028095 -0.033089 13 C 5.092113 -0.053272 0.359563 0.375396 14 H -0.053272 0.616932 -0.007270 0.005619 15 H 0.359563 -0.007270 0.577363 -0.041723 16 H 0.375396 0.005619 -0.041723 0.575623 Mulliken charges: 1 1 C -0.330029 2 H 0.144637 3 H 0.150900 4 C -0.045885 5 C -0.330029 6 H 0.114868 7 H 0.144637 8 H 0.150901 9 C -0.330029 10 H 0.144637 11 H 0.150900 12 C -0.045884 13 C -0.330029 14 H 0.114868 15 H 0.144637 16 H 0.150901 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034492 4 C 0.068983 5 C -0.034491 9 C -0.034492 12 C 0.068984 13 C -0.034492 APT charges: 1 1 C 0.126311 2 H -0.001757 3 H -0.029318 4 C -0.199718 5 C 0.126311 6 H 0.009248 7 H -0.001757 8 H -0.029318 9 C 0.126311 10 H -0.001757 11 H -0.029318 12 C -0.199718 13 C 0.126311 14 H 0.009248 15 H -0.001757 16 H -0.029318 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095235 4 C -0.190470 5 C 0.095235 9 C 0.095235 12 C -0.190470 13 C 0.095235 Electronic spatial extent (au): = 571.0630 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= -42.3974 YY= -35.5128 ZZ= -36.3848 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5855 ZZ= 1.7135 XY= 0.0000 XZ= -1.6705 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.0149 YYYY= -319.8184 ZZZZ= -91.2957 XXXY= -0.0003 XXXZ= -10.2055 YYYX= -0.0001 YYYZ= -0.0001 ZZZX= -1.4145 ZZZY= 0.0000 XXYY= -111.4069 XXZZ= -73.1124 YYZZ= -70.6284 XXYZ= 0.0000 YYXZ= -3.3160 ZZXY= 0.0000 N-N= 2.306276223073D+02 E-N=-1.003390391122D+03 KE= 2.321956812090D+02 Exact polarizability: 72.863 0.000 75.899 -6.017 0.000 53.232 Approx polarizability: 136.609 0.000 119.567 -14.514 0.000 78.978 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.5419 -0.0010 -0.0009 -0.0006 21.9498 27.2872 Low frequencies --- 39.7428 194.5204 267.9548 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5403665 1.9449251 0.4004781 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.5419 194.5204 267.9218 Red. masses -- 10.4777 2.1448 7.9637 Frc consts -- 1.9745 0.0478 0.3368 IR Inten -- 0.0826 0.8669 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 0.38 0.00 0.08 2 1 0.14 0.03 -0.01 -0.01 0.05 0.33 0.24 0.02 0.03 3 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 0.14 -0.04 0.04 4 6 0.00 0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 5 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 0.38 0.00 0.08 6 1 0.00 0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 7 1 -0.14 0.03 0.01 0.01 0.05 -0.33 0.24 -0.02 0.03 8 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 0.14 0.04 0.04 9 6 0.45 -0.04 0.08 -0.04 -0.03 0.15 -0.38 0.00 -0.08 10 1 0.14 0.03 -0.01 -0.01 0.05 0.33 -0.24 -0.02 -0.03 11 1 -0.11 -0.03 -0.01 -0.17 -0.20 0.15 -0.14 0.04 -0.04 12 6 0.00 0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 6 -0.45 -0.04 -0.08 0.04 -0.03 -0.15 -0.38 0.00 -0.08 14 1 0.00 0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 15 1 -0.14 0.03 0.01 0.01 0.05 -0.33 -0.24 0.02 -0.03 16 1 0.11 -0.03 0.01 0.17 -0.20 -0.15 -0.14 -0.04 -0.04 4 5 6 A A A Frequencies -- 375.6196 387.7265 439.3759 Red. masses -- 1.9548 4.2986 1.7817 Frc consts -- 0.1625 0.3807 0.2027 IR Inten -- 3.3003 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.06 -0.06 0.19 0.17 0.04 -0.01 -0.09 0.06 2 1 0.03 -0.02 -0.18 0.14 0.14 -0.06 -0.07 0.03 0.27 3 1 -0.16 0.26 -0.09 0.26 0.24 0.05 -0.03 -0.34 0.08 4 6 0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 -0.11 5 6 -0.04 -0.06 -0.06 -0.19 0.17 -0.04 -0.01 0.09 0.06 6 1 0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 -0.16 7 1 0.03 0.02 -0.18 -0.14 0.14 0.06 -0.07 -0.03 0.27 8 1 -0.16 -0.26 -0.09 -0.26 0.24 -0.05 -0.03 0.34 0.08 9 6 -0.04 0.06 -0.06 -0.19 -0.17 -0.04 0.01 0.09 -0.06 10 1 0.03 -0.02 -0.18 -0.14 -0.14 0.06 0.07 -0.03 -0.27 11 1 -0.16 0.26 -0.09 -0.26 -0.24 -0.05 0.03 0.34 -0.08 12 6 0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 0.11 13 6 -0.04 -0.06 -0.06 0.19 -0.17 0.04 0.01 -0.09 -0.06 14 1 0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 0.16 15 1 0.03 0.02 -0.18 0.14 -0.14 -0.06 0.07 0.03 -0.27 16 1 -0.16 -0.26 -0.09 0.26 -0.24 0.05 0.03 -0.34 -0.08 7 8 9 A A A Frequencies -- 486.9946 518.3572 780.3128 Red. masses -- 1.5360 2.7519 1.3929 Frc consts -- 0.2146 0.4357 0.4997 IR Inten -- 1.2470 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.06 -0.01 -0.03 -0.06 -0.08 0.00 -0.03 0.02 2 1 0.00 0.03 0.23 -0.05 0.01 0.04 -0.27 -0.01 -0.16 3 1 -0.20 -0.26 -0.01 -0.07 -0.14 -0.08 0.12 0.08 0.03 4 6 0.10 0.00 -0.03 0.24 0.00 -0.02 0.11 0.00 0.05 5 6 -0.05 0.06 -0.01 -0.03 0.06 -0.08 0.00 0.03 0.02 6 1 0.39 0.00 0.08 0.58 0.00 0.12 -0.46 0.00 -0.17 7 1 0.00 -0.03 0.23 -0.05 -0.01 0.04 -0.27 0.01 -0.16 8 1 -0.20 0.26 -0.01 -0.07 0.14 -0.08 0.12 -0.08 0.03 9 6 -0.05 -0.06 -0.01 0.03 0.06 0.08 0.00 0.03 -0.02 10 1 0.00 0.03 0.23 0.05 -0.01 -0.04 0.27 0.01 0.16 11 1 -0.20 -0.26 -0.01 0.07 0.14 0.08 -0.12 -0.08 -0.03 12 6 0.10 0.00 -0.03 -0.24 0.00 0.02 -0.11 0.00 -0.05 13 6 -0.05 0.06 -0.01 0.03 -0.06 0.08 0.00 -0.03 -0.02 14 1 0.39 0.00 0.08 -0.58 0.00 -0.12 0.46 0.00 0.17 15 1 0.00 -0.03 0.23 0.05 0.01 -0.04 0.27 -0.01 0.16 16 1 -0.20 0.26 -0.01 0.07 -0.14 0.08 -0.12 0.08 -0.03 10 11 12 A A A Frequencies -- 791.4945 828.5333 882.7137 Red. masses -- 1.7477 1.1728 1.1205 Frc consts -- 0.6451 0.4743 0.5144 IR Inten -- 168.3938 0.0000 30.2658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.00 0.02 0.03 -0.05 0.00 -0.04 0.02 2 1 -0.33 0.03 -0.11 0.19 0.12 0.27 -0.40 -0.01 -0.22 3 1 0.11 0.04 0.02 -0.27 -0.21 -0.07 -0.10 0.12 -0.01 4 6 0.16 0.00 0.03 0.00 0.02 0.00 0.00 0.04 0.00 5 6 -0.05 0.03 0.00 -0.02 0.03 0.05 0.00 -0.04 -0.02 6 1 -0.40 0.00 -0.19 0.00 -0.08 0.00 0.00 0.16 0.00 7 1 -0.33 -0.03 -0.11 -0.19 0.12 -0.27 0.40 -0.01 0.22 8 1 0.11 -0.04 0.02 0.27 -0.21 0.07 0.10 0.12 0.01 9 6 -0.05 -0.03 0.00 -0.02 -0.03 0.05 0.00 -0.04 0.02 10 1 -0.33 0.03 -0.11 -0.19 -0.12 -0.27 -0.40 -0.01 -0.22 11 1 0.11 0.04 0.02 0.27 0.21 0.07 -0.10 0.12 -0.01 12 6 0.16 0.00 0.03 0.00 -0.02 0.00 0.00 0.04 0.00 13 6 -0.05 0.03 0.00 0.02 -0.03 -0.05 0.00 -0.04 -0.02 14 1 -0.40 0.00 -0.19 0.00 0.08 0.00 0.00 0.16 0.00 15 1 -0.33 -0.03 -0.11 0.19 -0.12 0.27 0.40 -0.01 0.22 16 1 0.11 -0.04 0.02 -0.27 0.21 -0.07 0.10 0.12 0.01 13 14 15 A A A Frequencies -- 940.5682 988.7871 990.0046 Red. masses -- 1.2568 1.6866 1.1777 Frc consts -- 0.6551 0.9716 0.6801 IR Inten -- 1.1083 0.0000 18.9005 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.07 0.03 -0.10 0.03 -0.01 -0.04 0.03 2 1 0.20 -0.19 -0.16 -0.25 -0.14 -0.27 -0.20 -0.07 -0.18 3 1 0.20 0.29 0.08 -0.06 0.10 -0.01 0.25 0.07 0.05 4 6 0.00 -0.03 0.00 -0.09 0.00 -0.01 -0.03 0.00 -0.05 5 6 0.01 0.00 -0.07 0.03 0.10 0.03 -0.01 0.04 0.03 6 1 0.00 0.19 0.00 0.33 0.00 0.16 0.43 0.00 0.14 7 1 -0.20 -0.19 0.16 -0.25 0.14 -0.27 -0.20 0.07 -0.18 8 1 -0.20 0.29 -0.08 -0.06 -0.10 -0.01 0.25 -0.07 0.05 9 6 -0.01 0.00 0.07 -0.03 0.10 -0.03 -0.01 -0.04 0.03 10 1 0.20 -0.19 -0.16 0.25 0.14 0.27 -0.20 -0.07 -0.18 11 1 0.20 0.29 0.08 0.06 -0.10 0.01 0.25 0.07 0.05 12 6 0.00 -0.03 0.00 0.09 0.00 0.01 -0.03 0.00 -0.05 13 6 0.01 0.00 -0.07 -0.03 -0.10 -0.03 -0.01 0.04 0.03 14 1 0.00 0.19 0.00 -0.33 0.00 -0.16 0.43 0.00 0.14 15 1 -0.20 -0.19 0.16 0.25 -0.14 0.27 -0.20 0.07 -0.18 16 1 -0.20 0.29 -0.08 0.06 0.10 0.01 0.25 -0.07 0.05 16 17 18 A A A Frequencies -- 1002.1473 1036.7438 1053.3961 Red. masses -- 1.0373 1.6531 1.2822 Frc consts -- 0.6138 1.0468 0.8383 IR Inten -- 0.0000 0.2443 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.03 0.11 0.01 -0.02 -0.07 -0.01 2 1 -0.26 0.16 0.07 -0.33 0.30 0.12 0.37 -0.25 -0.05 3 1 0.24 -0.23 0.03 -0.08 -0.04 0.01 0.19 0.01 0.02 4 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 5 6 -0.01 0.01 0.02 0.03 -0.11 0.01 -0.02 0.07 -0.01 6 1 0.00 -0.27 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 7 1 0.26 0.16 -0.07 -0.33 -0.30 0.12 0.37 0.25 -0.05 8 1 -0.24 -0.23 -0.03 -0.08 0.04 0.01 0.19 -0.01 0.02 9 6 -0.01 -0.01 0.02 0.03 0.11 0.01 0.02 0.07 0.01 10 1 0.26 -0.16 -0.07 -0.33 0.30 0.12 -0.37 0.25 0.05 11 1 -0.24 0.23 -0.03 -0.08 -0.04 0.01 -0.19 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 13 6 0.01 -0.01 -0.02 0.03 -0.11 0.01 0.02 -0.07 0.01 14 1 0.00 0.27 0.00 0.16 0.00 0.00 0.10 0.00 0.00 15 1 -0.26 -0.16 0.07 -0.33 -0.30 0.12 -0.37 -0.25 0.05 16 1 0.24 0.23 0.03 -0.08 0.04 0.01 -0.19 0.01 -0.02 19 20 21 A A A Frequencies -- 1056.0497 1127.1712 1127.5233 Red. masses -- 1.0490 1.2298 1.2090 Frc consts -- 0.6893 0.9206 0.9056 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.06 -0.02 0.02 -0.03 0.03 0.05 2 1 -0.20 0.09 0.02 -0.34 0.08 -0.08 -0.07 0.04 0.01 3 1 0.41 -0.12 0.09 -0.33 0.06 -0.04 0.43 0.02 0.12 4 6 0.00 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 -0.04 5 6 -0.01 0.01 -0.02 -0.06 -0.02 -0.02 -0.03 -0.03 0.05 6 1 0.00 -0.16 0.00 0.00 0.03 0.00 0.26 0.00 0.06 7 1 0.20 0.09 -0.02 0.34 0.08 0.08 -0.07 -0.04 0.01 8 1 -0.41 -0.12 -0.09 0.33 0.06 0.04 0.43 -0.02 0.12 9 6 0.01 0.01 0.02 -0.06 0.02 -0.02 0.03 -0.03 -0.05 10 1 -0.20 0.09 0.02 0.34 -0.08 0.08 0.07 -0.04 -0.01 11 1 0.41 -0.12 0.09 0.33 -0.06 0.04 -0.43 -0.02 -0.12 12 6 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 0.00 0.04 13 6 -0.01 0.01 -0.02 0.06 0.02 0.02 0.03 0.03 -0.05 14 1 0.00 -0.16 0.00 0.00 -0.03 0.00 -0.26 0.00 -0.06 15 1 0.20 0.09 -0.02 -0.34 -0.08 -0.08 0.07 0.04 -0.01 16 1 -0.41 -0.12 -0.09 -0.33 -0.06 -0.04 -0.43 0.02 -0.12 22 23 24 A A A Frequencies -- 1160.8309 1260.0140 1271.6598 Red. masses -- 1.3811 1.4097 1.8639 Frc consts -- 1.0965 1.3187 1.7759 IR Inten -- 0.5139 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 -0.01 -0.08 2 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 -0.12 0.08 0.03 3 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 0.20 -0.39 -0.02 4 6 -0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 0.14 5 6 0.06 0.06 0.03 0.00 -0.04 0.05 0.03 0.01 -0.08 6 1 -0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 0.16 7 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 -0.12 -0.08 0.03 8 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 0.20 0.39 -0.02 9 6 0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 0.01 0.08 10 1 -0.18 -0.06 -0.15 0.09 -0.08 -0.03 0.12 -0.08 -0.03 11 1 -0.41 0.11 -0.06 0.18 -0.21 -0.02 -0.20 0.39 0.02 12 6 -0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 -0.14 13 6 0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 -0.01 0.08 14 1 -0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 -0.16 15 1 -0.18 0.06 -0.15 -0.09 -0.08 0.03 0.12 0.08 -0.03 16 1 -0.41 -0.11 -0.06 -0.18 -0.21 0.02 -0.20 -0.39 0.02 25 26 27 A A A Frequencies -- 1297.1172 1301.6504 1439.5453 Red. masses -- 1.2888 2.0180 1.4087 Frc consts -- 1.2776 2.0145 1.7200 IR Inten -- 0.0000 1.7088 0.5805 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 2 1 -0.05 -0.02 -0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 3 1 0.09 -0.20 -0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 4 6 0.00 0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 5 6 -0.03 -0.04 0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 6 1 0.00 0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 7 1 0.05 -0.02 0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 8 1 -0.09 -0.20 0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 9 6 -0.03 0.04 0.05 0.05 -0.04 -0.07 -0.02 -0.01 0.02 10 1 0.05 0.02 0.05 -0.22 0.06 -0.04 0.10 -0.20 -0.24 11 1 -0.09 0.20 0.04 0.09 -0.38 -0.05 -0.03 -0.17 0.02 12 6 0.00 -0.06 0.00 -0.08 0.00 0.15 0.00 0.13 0.00 13 6 0.03 0.04 -0.05 0.05 0.04 -0.07 0.02 -0.01 -0.02 14 1 0.00 -0.62 0.00 -0.05 0.00 0.17 0.00 -0.46 0.00 15 1 -0.05 0.02 -0.05 -0.22 -0.06 -0.04 -0.10 -0.20 0.24 16 1 0.09 0.20 -0.04 0.09 0.38 -0.05 0.03 -0.17 -0.02 28 29 30 A A A Frequencies -- 1472.5580 1549.5200 1550.5118 Red. masses -- 1.2273 1.2601 1.2370 Frc consts -- 1.5680 1.7826 1.7522 IR Inten -- 0.0000 7.3069 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.06 -0.04 -0.01 0.06 0.04 2 1 -0.06 0.19 0.30 -0.07 0.15 0.32 0.05 -0.15 -0.33 3 1 0.10 0.27 -0.02 0.09 0.32 -0.05 -0.09 -0.32 0.05 4 6 0.00 -0.09 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 5 6 0.01 0.00 0.02 0.01 0.06 -0.04 -0.01 -0.06 0.04 6 1 0.00 0.26 0.00 -0.01 0.00 0.04 0.02 0.00 -0.03 7 1 0.06 0.19 -0.30 -0.07 -0.15 0.32 0.05 0.15 -0.33 8 1 -0.10 0.27 0.02 0.09 -0.32 -0.05 -0.09 0.32 0.05 9 6 0.01 0.00 0.02 0.01 -0.06 -0.04 0.01 -0.06 -0.04 10 1 0.06 -0.19 -0.30 -0.07 0.15 0.32 -0.05 0.15 0.33 11 1 -0.10 -0.27 0.02 0.09 0.32 -0.05 0.09 0.32 -0.05 12 6 0.00 0.09 0.00 -0.03 0.00 0.02 -0.02 0.00 0.02 13 6 -0.01 0.00 -0.02 0.01 0.06 -0.04 0.01 0.06 -0.04 14 1 0.00 -0.26 0.00 -0.01 0.00 0.04 -0.02 0.00 0.03 15 1 -0.06 -0.19 0.30 -0.07 -0.15 0.32 -0.05 -0.15 0.33 16 1 0.10 -0.27 -0.02 0.09 -0.32 -0.05 0.09 -0.32 -0.05 31 32 33 A A A Frequencies -- 1556.0682 1609.5379 3127.8593 Red. masses -- 1.6155 2.9393 1.0584 Frc consts -- 2.3047 4.4864 6.1006 IR Inten -- 0.0019 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.03 0.03 -0.13 -0.03 0.00 -0.03 -0.02 2 1 0.01 0.07 0.29 -0.03 0.01 0.22 0.11 0.30 -0.16 3 1 0.11 0.33 -0.04 0.04 0.31 -0.07 -0.05 0.02 0.34 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 6 0.01 -0.08 0.03 -0.03 -0.13 0.03 0.00 -0.03 0.02 6 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 7 1 -0.01 0.07 -0.29 0.03 0.01 -0.22 -0.11 0.30 0.16 8 1 -0.11 0.33 0.04 -0.04 0.31 0.07 0.05 0.02 -0.34 9 6 -0.01 -0.08 -0.03 -0.03 0.13 0.03 0.00 0.03 0.02 10 1 0.01 0.07 0.29 0.03 -0.01 -0.22 -0.11 -0.30 0.16 11 1 0.11 0.33 -0.04 -0.04 -0.31 0.07 0.05 -0.02 -0.34 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 6 0.01 -0.08 0.03 0.03 0.13 -0.03 0.00 0.03 -0.02 14 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 15 1 -0.01 0.07 -0.29 -0.03 -0.01 0.22 0.11 -0.30 -0.16 16 1 -0.11 0.33 0.04 0.04 -0.31 -0.07 -0.05 -0.02 0.34 34 35 36 A A A Frequencies -- 3128.8999 3132.0620 3132.6030 Red. masses -- 1.0585 1.0573 1.0602 Frc consts -- 6.1058 6.1110 6.1297 IR Inten -- 25.3029 52.7666 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 2 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 -0.11 -0.29 0.15 3 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 0.05 -0.01 -0.28 4 6 0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.02 5 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 6 1 -0.08 0.00 0.20 0.00 0.00 0.00 0.11 0.00 -0.28 7 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 -0.11 0.29 0.15 8 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 0.05 0.01 -0.28 9 6 -0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 10 1 0.12 0.31 -0.16 -0.11 -0.29 0.15 0.11 0.29 -0.15 11 1 -0.05 0.01 0.30 0.05 -0.02 -0.35 -0.05 0.01 0.28 12 6 0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 13 6 -0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 14 1 -0.08 0.00 0.20 0.00 0.00 0.00 -0.11 0.00 0.28 15 1 0.12 -0.31 -0.16 0.11 -0.29 -0.15 0.11 -0.29 -0.15 16 1 -0.05 -0.01 0.30 -0.05 -0.02 0.35 -0.05 -0.01 0.28 37 38 39 A A A Frequencies -- 3143.6690 3144.9464 3196.3842 Red. masses -- 1.0885 1.0861 1.1149 Frc consts -- 6.3382 6.3290 6.7110 IR Inten -- 21.8140 0.0000 11.1994 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.01 0.02 0.01 0.02 -0.04 2 1 -0.01 -0.03 0.02 -0.03 -0.07 0.04 -0.12 -0.30 0.14 3 1 0.03 -0.01 -0.19 0.03 -0.02 -0.22 -0.05 0.03 0.34 4 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 5 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 0.04 6 1 -0.24 0.00 0.60 -0.23 0.00 0.57 0.00 0.00 0.00 7 1 -0.01 0.03 0.02 -0.03 0.07 0.04 0.12 -0.30 -0.14 8 1 0.03 0.01 -0.19 0.03 0.02 -0.22 0.05 0.03 -0.34 9 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 0.02 -0.04 10 1 -0.01 -0.03 0.02 0.03 0.07 -0.04 -0.12 -0.30 0.14 11 1 0.03 -0.01 -0.19 -0.03 0.02 0.22 -0.05 0.03 0.34 12 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 13 6 0.00 -0.01 0.01 0.00 0.01 -0.02 -0.01 0.02 0.04 14 1 -0.24 0.00 0.60 0.23 0.00 -0.57 0.00 0.00 0.00 15 1 -0.01 0.03 0.02 0.03 -0.07 -0.04 0.12 -0.30 -0.14 16 1 0.03 0.01 -0.19 -0.03 -0.02 0.22 0.05 0.03 -0.34 40 41 42 A A A Frequencies -- 3199.7014 3200.5136 3202.7411 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7220 6.7228 6.7208 IR Inten -- 0.0000 0.0000 62.0423 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 2 1 -0.11 -0.30 0.14 -0.11 -0.29 0.14 0.11 0.28 -0.13 3 1 -0.05 0.03 0.34 -0.05 0.03 0.35 0.05 -0.03 -0.35 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 5 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 6 1 -0.06 0.00 0.15 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.11 0.30 0.14 0.11 -0.29 -0.14 0.11 -0.28 -0.13 8 1 -0.05 -0.03 0.34 0.05 0.03 -0.35 0.05 0.03 -0.35 9 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 10 1 0.11 0.30 -0.14 0.11 0.29 -0.14 0.11 0.28 -0.13 11 1 0.05 -0.03 -0.34 0.05 -0.03 -0.35 0.05 -0.03 -0.35 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 13 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 14 1 0.06 0.00 -0.15 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.11 -0.30 -0.14 -0.11 0.30 0.14 0.11 -0.28 -0.13 16 1 0.05 0.03 -0.34 -0.05 -0.03 0.35 0.05 0.03 -0.35 ------------------- - 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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 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 -- 399.74109 443.32680 733.85756 X 0.99990 0.00000 -0.01409 Y 0.00000 1.00000 0.00000 Z 0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21667 0.19537 0.11803 Rotational constants (GHZ): 4.51478 4.07090 2.45925 1 imaginary frequencies ignored. Zero-point vibrational energy 372961.9 (Joules/Mol) 89.14002 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.87 385.48 540.43 557.85 632.16 (Kelvin) 700.68 745.80 1122.69 1138.78 1192.07 1270.03 1353.27 1422.64 1424.39 1441.86 1491.64 1515.60 1519.42 1621.75 1622.25 1670.17 1812.88 1829.63 1866.26 1872.78 2071.18 2118.68 2229.41 2230.84 2238.83 2315.76 4500.29 4501.78 4506.33 4507.11 4523.03 4524.87 4598.88 4603.65 4604.82 4608.02 Zero-point correction= 0.142054 (Hartree/Particle) Thermal correction to Energy= 0.147974 Thermal correction to Enthalpy= 0.148919 Thermal correction to Gibbs Free Energy= 0.113169 Sum of electronic and zero-point Energies= -234.414929 Sum of electronic and thermal Energies= -234.409009 Sum of electronic and thermal Enthalpies= -234.408065 Sum of electronic and thermal Free Energies= -234.443814 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.855 23.279 75.242 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.078 17.317 9.746 Vibration 1 0.635 1.847 2.184 Vibration 2 0.673 1.732 1.610 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.496 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.691 Vibration 7 0.873 1.209 0.614 Q Log10(Q) Ln(Q) Total Bot 0.883416D-52 -52.053835 -119.858383 Total V=0 0.193277D+14 13.286179 30.592558 Vib (Bot) 0.234134D-64 -64.630536 -148.817308 Vib (Bot) 1 0.102718D+01 0.011647 0.026819 Vib (Bot) 2 0.722097D+00 -0.141404 -0.325595 Vib (Bot) 3 0.482822D+00 -0.316213 -0.728108 Vib (Bot) 4 0.463788D+00 -0.333681 -0.768329 Vib (Bot) 5 0.393642D+00 -0.404898 -0.932312 Vib (Bot) 6 0.341360D+00 -0.466788 -1.074819 Vib (Bot) 7 0.311864D+00 -0.506035 -1.165189 Vib (V=0) 0.512246D+01 0.709478 1.633634 Vib (V=0) 1 0.164241D+01 0.215482 0.496165 Vib (V=0) 2 0.137831D+01 0.139346 0.320857 Vib (V=0) 3 0.119507D+01 0.077392 0.178201 Vib (V=0) 4 0.118198D+01 0.072611 0.167192 Vib (V=0) 5 0.113636D+01 0.055516 0.127830 Vib (V=0) 6 0.110541D+01 0.043525 0.100220 Vib (V=0) 7 0.108929D+01 0.037142 0.085523 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129093D+06 5.110904 11.768291 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001464 -0.000024781 0.000014229 2 1 -0.000002375 0.000006046 -0.000001053 3 1 0.000004163 0.000000312 -0.000007520 4 6 0.000016154 -0.000000101 -0.000034544 5 6 -0.000001921 0.000024971 0.000014141 6 1 -0.000005152 -0.000000059 0.000007447 7 1 -0.000002178 -0.000005948 -0.000001053 8 1 0.000004340 -0.000000397 -0.000007483 9 6 0.000001281 0.000024703 -0.000014079 10 1 0.000002364 -0.000006008 0.000001047 11 1 -0.000004117 -0.000000280 0.000007428 12 6 -0.000016034 0.000000149 0.000034601 13 6 0.000001825 -0.000025093 -0.000014086 14 1 0.000005146 0.000000020 -0.000007485 15 1 0.000002273 0.000006100 0.000001007 16 1 -0.000004307 0.000000365 0.000007405 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034601 RMS 0.000011925 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022269 RMS 0.000005435 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 --- -0.03985 0.00455 0.00759 0.00945 0.01135 Eigenvalues --- 0.01542 0.02426 0.02543 0.03863 0.04037 Eigenvalues --- 0.04296 0.04569 0.05224 0.05363 0.05465 Eigenvalues --- 0.05730 0.05792 0.05830 0.06041 0.07182 Eigenvalues --- 0.07380 0.07580 0.08838 0.10563 0.11485 Eigenvalues --- 0.13866 0.15142 0.15274 0.34242 0.34807 Eigenvalues --- 0.34953 0.35056 0.35138 0.35231 0.35275 Eigenvalues --- 0.35528 0.35582 0.35685 0.35882 0.41741 Eigenvalues --- 0.45072 0.47077 Eigenvectors required to have negative eigenvalues: R9 R4 R3 R12 R13 1 -0.56421 0.56421 -0.11339 0.11339 -0.11339 R5 D16 D38 D33 D1 1 0.11339 -0.10870 -0.10870 -0.10870 -0.10870 Angle between quadratic step and forces= 60.18 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002475 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R2 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R3 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R4 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R5 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R6 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R7 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R8 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R9 3.71812 0.00000 0.00000 0.00012 0.00012 3.71824 R10 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R11 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 R12 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R13 2.65978 0.00002 0.00000 0.00004 0.00004 2.65983 R14 2.06082 -0.00001 0.00000 -0.00004 -0.00004 2.06078 R15 2.05958 -0.00001 0.00000 -0.00002 -0.00002 2.05956 R16 2.05714 -0.00001 0.00000 -0.00002 -0.00002 2.05712 A1 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A2 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A3 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A4 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A5 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A6 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A7 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A8 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A9 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A10 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A11 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A12 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A13 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A14 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A15 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A16 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A17 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A18 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A19 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 A20 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A21 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A22 2.09356 0.00000 0.00000 0.00000 0.00000 2.09356 A23 2.05313 0.00000 0.00000 0.00001 0.00001 2.05314 A24 2.05313 0.00000 0.00000 0.00002 0.00002 2.05314 A25 1.80876 0.00000 0.00000 -0.00002 -0.00002 1.80874 A26 1.78703 0.00000 0.00000 -0.00001 -0.00001 1.78702 A27 1.70606 0.00000 0.00000 0.00000 0.00000 1.70606 A28 2.06392 0.00000 0.00000 -0.00001 -0.00001 2.06391 A29 2.05887 0.00000 0.00000 0.00001 0.00001 2.05888 A30 1.96340 0.00000 0.00000 0.00002 0.00002 1.96342 D1 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D2 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D3 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D4 2.85561 0.00000 0.00000 -0.00002 -0.00002 2.85559 D5 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D6 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D7 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D8 1.02923 0.00000 0.00000 0.00002 0.00002 1.02925 D9 -0.98077 0.00000 0.00000 0.00000 0.00000 -0.98077 D10 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D11 -0.98078 0.00000 0.00000 0.00000 0.00000 -0.98077 D12 -2.99078 0.00000 0.00000 -0.00002 -0.00002 -2.99080 D13 -0.94284 0.00000 0.00000 -0.00002 -0.00002 -0.94287 D14 -3.09840 0.00000 0.00000 0.00000 0.00000 -3.09840 D15 1.17478 0.00000 0.00000 -0.00002 -0.00002 1.17476 D16 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D17 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D18 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D19 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D20 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D21 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D22 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D23 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D24 0.94285 0.00000 0.00000 0.00002 0.00002 0.94287 D25 -1.02923 0.00000 0.00000 -0.00003 -0.00003 -1.02925 D26 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D27 3.09840 0.00000 0.00000 0.00000 0.00000 3.09840 D28 0.98078 0.00000 0.00000 0.00000 0.00000 0.98077 D29 2.99078 0.00000 0.00000 0.00002 0.00002 2.99080 D30 -1.17478 0.00000 0.00000 0.00002 0.00002 -1.17476 D31 -1.13766 0.00000 0.00000 -0.00004 -0.00004 -1.13770 D32 1.56684 0.00000 0.00000 0.00003 0.00003 1.56688 D33 -3.09932 0.00000 0.00000 -0.00001 -0.00001 -3.09933 D34 -0.39481 0.00000 0.00000 0.00006 0.00006 -0.39475 D35 0.72306 0.00000 0.00000 -0.00005 -0.00005 0.72301 D36 -2.85562 0.00000 0.00000 0.00002 0.00002 -2.85559 D37 1.13766 0.00000 0.00000 0.00004 0.00004 1.13770 D38 3.09932 0.00000 0.00000 0.00001 0.00001 3.09933 D39 -0.72306 0.00000 0.00000 0.00005 0.00005 -0.72301 D40 -1.56684 0.00000 0.00000 -0.00003 -0.00003 -1.56688 D41 0.39481 0.00000 0.00000 -0.00006 -0.00006 0.39475 D42 2.85562 0.00000 0.00000 -0.00002 -0.00002 2.85559 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000025 0.001200 YES Predicted change in Energy=-3.702485D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0899 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4075 -DE/DX = 0.0 ! ! R4 R(1,13) 1.9675 -DE/DX = 0.0 ! ! R5 R(4,5) 1.4075 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0905 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(5,9) 1.9675 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0899 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0886 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4075 -DE/DX = 0.0 ! ! R13 R(12,13) 1.4075 -DE/DX = 0.0 ! ! R14 R(12,14) 1.0905 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4945 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.2537 -DE/DX = 0.0 ! ! A3 A(2,1,13) 102.3893 -DE/DX = 0.0 ! ! A4 A(3,1,4) 117.9645 -DE/DX = 0.0 ! ! A5 A(3,1,13) 97.7502 -DE/DX = 0.0 ! ! A6 A(4,1,13) 103.6341 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9524 -DE/DX = 0.0 ! ! A8 A(1,4,6) 117.6355 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.6354 -DE/DX = 0.0 ! ! A10 A(4,5,7) 118.2538 -DE/DX = 0.0 ! ! A11 A(4,5,8) 117.9646 -DE/DX = 0.0 ! ! A12 A(4,5,9) 103.6341 -DE/DX = 0.0 ! ! A13 A(7,5,8) 112.4945 -DE/DX = 0.0 ! ! A14 A(7,5,9) 102.3892 -DE/DX = 0.0 ! ! A15 A(8,5,9) 97.7501 -DE/DX = 0.0 ! ! A16 A(5,9,10) 102.3893 -DE/DX = 0.0 ! ! A17 A(5,9,11) 97.7502 -DE/DX = 0.0 ! ! A18 A(5,9,12) 103.6341 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4945 -DE/DX = 0.0 ! ! A20 A(10,9,12) 118.2537 -DE/DX = 0.0 ! ! A21 A(11,9,12) 117.9645 -DE/DX = 0.0 ! ! A22 A(9,12,13) 119.9524 -DE/DX = 0.0 ! ! A23 A(9,12,14) 117.6355 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.6354 -DE/DX = 0.0 ! ! A25 A(1,13,12) 103.6341 -DE/DX = 0.0 ! ! A26 A(1,13,15) 102.3892 -DE/DX = 0.0 ! ! A27 A(1,13,16) 97.7501 -DE/DX = 0.0 ! ! A28 A(12,13,15) 118.2538 -DE/DX = 0.0 ! ! A29 A(12,13,16) 117.9645 -DE/DX = 0.0 ! ! A30 A(15,13,16) 112.4945 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.5781 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 22.6211 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -41.4284 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 163.6147 -DE/DX = 0.0 ! ! D5 D(13,1,4,5) 65.1833 -DE/DX = 0.0 ! ! D6 D(13,1,4,6) -89.7736 -DE/DX = 0.0 ! ! D7 D(2,1,13,12) -177.5252 -DE/DX = 0.0 ! ! D8 D(2,1,13,15) 58.9705 -DE/DX = 0.0 ! ! D9 D(2,1,13,16) -56.1943 -DE/DX = 0.0 ! ! D10 D(3,1,13,12) 67.3099 -DE/DX = 0.0 ! ! D11 D(3,1,13,15) -56.1943 -DE/DX = 0.0 ! ! D12 D(3,1,13,16) -171.3591 -DE/DX = 0.0 ! ! D13 D(4,1,13,12) -54.021 -DE/DX = 0.0 ! ! D14 D(4,1,13,15) -177.5252 -DE/DX = 0.0 ! ! D15 D(4,1,13,16) 67.31 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) -177.5779 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 41.4283 -DE/DX = 0.0 ! ! D18 D(1,4,5,9) -65.1834 -DE/DX = 0.0 ! ! D19 D(6,4,5,7) -22.621 -DE/DX = 0.0 ! ! D20 D(6,4,5,8) -163.6148 -DE/DX = 0.0 ! ! D21 D(6,4,5,9) 89.7736 -DE/DX = 0.0 ! ! D22 D(4,5,9,10) 177.5253 -DE/DX = 0.0 ! ! D23 D(4,5,9,11) -67.3098 -DE/DX = 0.0 ! ! D24 D(4,5,9,12) 54.0211 -DE/DX = 0.0 ! ! D25 D(7,5,9,10) -58.9704 -DE/DX = 0.0 ! ! D26 D(7,5,9,11) 56.1944 -DE/DX = 0.0 ! ! D27 D(7,5,9,12) 177.5253 -DE/DX = 0.0 ! ! D28 D(8,5,9,10) 56.1943 -DE/DX = 0.0 ! ! D29 D(8,5,9,11) 171.3592 -DE/DX = 0.0 ! ! D30 D(8,5,9,12) -67.3099 -DE/DX = 0.0 ! ! D31 D(5,9,12,13) -65.1834 -DE/DX = 0.0 ! ! D32 D(5,9,12,14) 89.7735 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) -177.5781 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -22.6212 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 41.4284 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) -163.6147 -DE/DX = 0.0 ! ! D37 D(9,12,13,1) 65.1833 -DE/DX = 0.0 ! ! D38 D(9,12,13,15) 177.5779 -DE/DX = 0.0 ! ! D39 D(9,12,13,16) -41.4283 -DE/DX = 0.0 ! ! D40 D(14,12,13,1) -89.7736 -DE/DX = 0.0 ! ! D41 D(14,12,13,15) 22.621 -DE/DX = 0.0 ! ! D42 D(14,12,13,16) 163.6148 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-291|Freq|RB3LYP|6-31G(d)|C6H10|JL8913|11-Fe b-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||Opt + Freq of chair TS hexadiene from frozen Berry B3LYP/6-3 1G||0,1|C,0.9514201209,-1.2192922471,0.2467698507|H,1.3085347442,-2.14 61988484,-0.2017371512|H,0.8237299699,-1.3004005434,1.3248004062|C,1.4 292389406,-0.0010212041,-0.2714486663|C,0.9531296388,1.2179770454,0.24 66319384|H,1.813028293,-0.0013474014,-1.292222971|H,1.3115412852,2.144 3313804,-0.2019808215|H,0.8255499676,1.2993875676,1.3246527212|C,-0.95 15376895,1.2192840191,-0.2468062688|H,-1.3086521518,2.1461911242,0.201 699652|H,-0.8238468241,1.3003909047,-1.3248366796|C,-1.4293566936,0.00 10137206,0.2714134556|C,-0.9532472051,-1.2179850095,-0.2466662231|H,-1 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Job cpu time: 0 days 0 hours 1 minutes 12.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 13:58:02 2016.