Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 29-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transit ion states\chairTS_guess_optfreqtoTSBerny_DFT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------------------- ChairTS_guess_Opt_FreqtoTSBerny_DFT ----------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.97878 -1.20473 0.25645 H 0.82507 -1.27709 1.31716 H 1.30408 -2.12357 -0.19922 C 1.41255 0.0022 -0.27744 H 1.80463 0.00313 -1.27931 C 0.97475 1.20761 0.25698 H 1.2975 2.12769 -0.19805 H 0.82004 1.27922 1.31761 C -0.9751 -1.20773 -0.25652 H -0.82069 -1.27988 -1.31715 H -1.29728 -2.12771 0.19917 C -1.41235 -0.0021 0.27757 H -1.8041 -0.00234 1.27957 C -0.97868 1.20474 -0.25705 H -1.30431 2.1238 0.198 H -0.82464 1.27681 -1.31773 Add virtual bond connecting atoms C9 and C1 Dist= 3.82D+00. Add virtual bond connecting atoms C14 and C6 Dist= 3.82D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0742 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.0201 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3894 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R9 R(6,14) 2.0199 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0742 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.3894 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0742 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8224 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8608 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 96.4446 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.9965 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 100.5799 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 101.871 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.1921 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.5008 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.1834 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.9927 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 118.8815 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 101.8652 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 113.8121 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 100.5841 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 96.4345 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 96.4188 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 100.5641 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 101.8593 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 113.8127 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 118.888 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 119.0083 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 118.1948 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 120.5073 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 118.1786 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 101.8396 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 100.5931 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 96.4595 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.9954 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 118.8801 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.807 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.4596 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8756 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0787 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7435 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -91.2514 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 68.4134 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -172.2377 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.4981 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 66.4049 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.4779 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 59.2617 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -177.8353 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) 66.4224 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) -177.838 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.9349 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.7773 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 35.8331 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -68.4476 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -18.1108 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -164.5003 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 91.219 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.9956 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.8883 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -66.3611 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.8913 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -59.216 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.5346 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -66.3614 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.5314 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 172.2819 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -91.2352 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 68.4427 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 164.5042 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -35.8179 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 18.0728 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.7507 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -68.4694 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.7943 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 35.8247 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 91.2116 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -18.1132 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -164.4942 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 0.978781 -1.204729 0.256452 2 1 0 0.825073 -1.277091 1.317164 3 1 0 1.304078 -2.123568 -0.199221 4 6 0 1.412549 0.002201 -0.277444 5 1 0 1.804628 0.003127 -1.279308 6 6 0 0.974753 1.207614 0.256984 7 1 0 1.297503 2.127693 -0.198050 8 1 0 0.820036 1.279219 1.317608 9 6 0 -0.975099 -1.207735 -0.256519 10 1 0 -0.820694 -1.279880 -1.317154 11 1 0 -1.297275 -2.127707 0.199166 12 6 0 -1.412351 -0.002101 0.277570 13 1 0 -1.804101 -0.002335 1.279573 14 6 0 -0.978682 1.204738 -0.257049 15 1 0 -1.304314 2.123799 0.197995 16 1 0 -0.824642 1.276814 -1.317733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074231 0.000000 3 H 1.075974 1.801497 0.000000 4 C 1.389201 2.127085 2.129971 0.000000 5 H 2.121202 3.056165 2.437205 1.075851 0.000000 6 C 2.412346 2.705576 3.378364 1.389352 2.121243 7 H 3.378341 3.756543 4.251266 2.130084 2.437227 8 H 2.705780 2.556314 3.756863 2.127449 3.056436 9 C 2.020097 2.392051 2.456966 2.676797 3.199869 10 H 2.391651 3.106153 2.544846 2.777067 2.922303 11 H 2.456746 2.545158 2.631685 3.479484 4.043283 12 C 2.676615 2.777124 3.479502 2.878909 3.573912 13 H 3.199524 2.922151 4.043171 3.573676 4.423892 14 C 3.146565 3.448355 4.036329 2.676658 3.199327 15 H 4.036711 4.165678 5.000161 3.479737 4.042919 16 H 3.447963 4.023266 4.164747 2.777025 2.921783 6 7 8 9 10 6 C 0.000000 7 H 1.075997 0.000000 8 H 1.074239 1.801417 0.000000 9 C 3.146349 4.036485 3.447510 0.000000 10 H 3.448067 4.165418 4.022804 1.074240 0.000000 11 H 4.036065 4.999908 4.164260 1.076009 1.801434 12 C 2.676209 3.479302 2.776150 1.389242 2.127422 13 H 3.198701 4.042318 2.920603 2.121276 3.056501 14 C 2.019937 2.456897 2.391752 2.412476 2.705940 15 H 2.457035 2.631790 2.545528 3.378473 3.756940 16 H 2.392142 2.545817 3.106444 2.705881 2.556697 11 12 13 14 15 11 H 0.000000 12 C 2.130162 0.000000 13 H 2.437490 1.075861 0.000000 14 C 3.378583 1.389369 2.121214 0.000000 15 H 4.251512 2.130130 2.437220 1.075999 0.000000 16 H 3.757010 2.127444 3.056396 1.074232 1.801361 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 -0.978781 1.204729 0.256452 2 1 0 -0.825073 1.277091 1.317164 3 1 0 -1.304078 2.123567 -0.199221 4 6 0 -1.412549 -0.002201 -0.277444 5 1 0 -1.804628 -0.003127 -1.279308 6 6 0 -0.974753 -1.207614 0.256984 7 1 0 -1.297503 -2.127693 -0.198050 8 1 0 -0.820036 -1.279219 1.317608 9 6 0 0.975099 1.207735 -0.256519 10 1 0 0.820694 1.279880 -1.317154 11 1 0 1.297275 2.127707 0.199165 12 6 0 1.412351 0.002101 0.277570 13 1 0 1.804101 0.002335 1.279573 14 6 0 0.978682 -1.204738 -0.257049 15 1 0 1.304314 -2.123799 0.197995 16 1 0 0.824642 -1.276814 -1.317733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906438 4.0346027 2.4718854 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 231.7676381392 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.554424009 A.U. after 12 cycles NFock= 12 Conv=0.96D-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=19575888. 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= 8.95D-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 1.68D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 7.74D-14 5.27D-08. InvSVY: IOpt=1 It= 1 EMax= 8.33D-16 Solved reduced A of dimension 247 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 -10.18063 -10.18063 -10.18060 -10.16428 Alpha occ. eigenvalues -- -10.16425 -0.80948 -0.75410 -0.69870 -0.63357 Alpha occ. eigenvalues -- -0.55682 -0.54558 -0.47458 -0.45424 -0.43564 Alpha occ. eigenvalues -- -0.40536 -0.37427 -0.36277 -0.35923 -0.35143 Alpha occ. eigenvalues -- -0.33793 -0.25151 -0.19859 Alpha virt. eigenvalues -- 0.00310 0.05051 0.11106 0.11487 0.13348 Alpha virt. eigenvalues -- 0.14421 0.15289 0.15851 0.19328 0.19531 Alpha virt. eigenvalues -- 0.20365 0.20555 0.22949 0.31502 0.32011 Alpha virt. eigenvalues -- 0.36211 0.36525 0.50415 0.50723 0.51346 Alpha virt. eigenvalues -- 0.52545 0.57458 0.57527 0.60770 0.63212 Alpha virt. eigenvalues -- 0.63411 0.65703 0.67290 0.73348 0.75335 Alpha virt. eigenvalues -- 0.80036 0.81747 0.82564 0.85334 0.87111 Alpha virt. eigenvalues -- 0.87618 0.88491 0.91306 0.95034 0.95384 Alpha virt. eigenvalues -- 0.96020 0.97170 0.99105 1.07659 1.17198 Alpha virt. eigenvalues -- 1.18936 1.22742 1.23600 1.38002 1.39785 Alpha virt. eigenvalues -- 1.41913 1.54302 1.56244 1.56327 1.73334 Alpha virt. eigenvalues -- 1.74435 1.74761 1.79725 1.81793 1.90170 Alpha virt. eigenvalues -- 1.99366 2.02586 2.04836 2.07428 2.08771 Alpha virt. eigenvalues -- 2.10252 2.24516 2.27060 2.27314 2.27778 Alpha virt. eigenvalues -- 2.30186 2.31001 2.33060 2.50891 2.54249 Alpha virt. eigenvalues -- 2.60305 2.60527 2.77895 2.81343 2.86792 Alpha virt. eigenvalues -- 2.89747 4.17398 4.27034 4.28239 4.41857 Alpha virt. eigenvalues -- 4.42276 4.51022 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088380 0.377063 0.362203 0.566728 -0.054919 -0.046253 2 H 0.377063 0.571794 -0.042433 -0.033458 0.006000 -0.009275 3 H 0.362203 -0.042433 0.574643 -0.028284 -0.007565 0.005828 4 C 0.566728 -0.033458 -0.028284 4.786404 0.379949 0.566571 5 H -0.054919 0.006000 -0.007565 0.379949 0.617862 -0.054903 6 C -0.046253 -0.009275 0.005828 0.566571 -0.054903 5.088375 7 H 0.005826 -0.000097 -0.000231 -0.028270 -0.007558 0.362189 8 H -0.009263 0.005319 -0.000096 -0.033451 0.005997 0.377053 9 C 0.137336 -0.020644 -0.008706 -0.038365 -0.001118 -0.023399 10 H -0.020648 0.002261 -0.002033 -0.006984 0.001550 -0.000204 11 H -0.008705 -0.002033 -0.000771 0.001940 -0.000045 0.000595 12 C -0.038366 -0.006995 0.001942 -0.052471 -0.000376 -0.038375 13 H -0.001120 0.001550 -0.000045 -0.000374 0.000027 -0.001126 14 C -0.023390 -0.000205 0.000595 -0.038352 -0.001127 0.137488 15 H 0.000595 -0.000044 -0.000002 0.001940 -0.000045 -0.008710 16 H -0.000204 0.000080 -0.000044 -0.006981 0.001552 -0.020641 7 8 9 10 11 12 1 C 0.005826 -0.009263 0.137336 -0.020648 -0.008705 -0.038366 2 H -0.000097 0.005319 -0.020644 0.002261 -0.002033 -0.006995 3 H -0.000231 -0.000096 -0.008706 -0.002033 -0.000771 0.001942 4 C -0.028270 -0.033451 -0.038365 -0.006984 0.001940 -0.052471 5 H -0.007558 0.005997 -0.001118 0.001550 -0.000045 -0.000376 6 C 0.362189 0.377053 -0.023399 -0.000204 0.000595 -0.038375 7 H 0.574638 -0.042435 0.000596 -0.000044 -0.000002 0.001941 8 H -0.042435 0.571820 -0.000205 0.000080 -0.000045 -0.006998 9 C 0.000596 -0.000205 5.088319 0.377054 0.362204 0.566740 10 H -0.000044 0.000080 0.377054 0.571770 -0.042446 -0.033437 11 H -0.000002 -0.000045 0.362204 -0.042446 0.574616 -0.028268 12 C 0.001941 -0.006998 0.566740 -0.033437 -0.028268 4.786382 13 H -0.000045 0.001556 -0.054899 0.005996 -0.007558 0.379945 14 C -0.008713 -0.020674 -0.046237 -0.009267 0.005824 0.566552 15 H -0.000773 -0.002028 0.005824 -0.000096 -0.000231 -0.028267 16 H -0.002027 0.002262 -0.009265 0.005315 -0.000096 -0.033447 13 14 15 16 1 C -0.001120 -0.023390 0.000595 -0.000204 2 H 0.001550 -0.000205 -0.000044 0.000080 3 H -0.000045 0.000595 -0.000002 -0.000044 4 C -0.000374 -0.038352 0.001940 -0.006981 5 H 0.000027 -0.001127 -0.000045 0.001552 6 C -0.001126 0.137488 -0.008710 -0.020641 7 H -0.000045 -0.008713 -0.000773 -0.002027 8 H 0.001556 -0.020674 -0.002028 0.002262 9 C -0.054899 -0.046237 0.005824 -0.009265 10 H 0.005996 -0.009267 -0.000096 0.005315 11 H -0.007558 0.005824 -0.000231 -0.000096 12 C 0.379945 0.566552 -0.028267 -0.033447 13 H 0.617826 -0.054912 -0.007557 0.005997 14 C -0.054912 5.088406 0.362193 0.377048 15 H -0.007557 0.362193 0.574628 -0.042441 16 H 0.005997 0.377048 -0.042441 0.571772 Mulliken charges: 1 1 C -0.335264 2 H 0.151116 3 H 0.145001 4 C -0.036542 5 H 0.114719 6 C -0.335214 7 H 0.145006 8 H 0.151109 9 C -0.335235 10 H 0.151136 11 H 0.145022 12 C -0.036500 13 H 0.114741 14 C -0.335229 15 H 0.145015 16 H 0.151120 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039147 4 C 0.078177 6 C -0.039099 9 C -0.039078 12 C 0.078241 14 C -0.039094 APT charges: 1 1 C -0.870276 2 H 0.367253 3 H 0.496828 4 C -0.409284 5 H 0.421642 6 C -0.870325 7 H 0.496880 8 H 0.367164 9 C -0.870148 10 H 0.367260 11 H 0.496842 12 C -0.409440 13 H 0.421601 14 C -0.870225 15 H 0.496947 16 H 0.367281 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006195 4 C 0.012358 6 C -0.006281 9 C -0.006046 12 C 0.012160 14 C -0.005996 Electronic spatial extent (au): = 567.5470 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0002 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.2008 YY= -35.4646 ZZ= -36.1381 XY= -0.0116 XZ= 1.7068 YZ= 0.0022 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2663 YY= 2.4699 ZZ= 1.7964 XY= -0.0116 XZ= 1.7068 YZ= 0.0022 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0010 YYY= 0.0006 ZZZ= 0.0004 XYY= 0.0019 XXY= -0.0045 XXZ= -0.0010 XZZ= 0.0009 YZZ= 0.0013 YYZ= -0.0019 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.6438 YYYY= -312.4505 ZZZZ= -90.7450 XXXY= -0.0741 XXXZ= 10.3646 YYYX= -0.0217 YYYZ= 0.0150 ZZZX= 1.5168 ZZZY= 0.0021 XXYY= -110.9210 XXZZ= -72.9644 YYZZ= -69.1430 XXYZ= 0.0065 YYXZ= 3.5258 ZZXY= -0.0043 N-N= 2.317676381392D+02 E-N=-1.005930839106D+03 KE= 2.325130614149D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.009 -0.001 120.939 11.626 0.017 77.533 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 -0.005688575 -0.002076438 -0.004121739 2 1 -0.000700603 -0.001101538 0.009257591 3 1 0.003759498 -0.008043293 -0.002733739 4 6 0.008995029 0.000086549 0.004035868 5 1 0.002585774 0.000008433 -0.009816822 6 6 -0.005737889 0.002053098 -0.004207006 7 1 0.003731824 0.008041251 -0.002730341 8 1 -0.000670138 0.001064731 0.009257177 9 6 0.005748376 -0.002064776 0.004177478 10 1 0.000661551 -0.001060288 -0.009253796 11 1 -0.003742961 -0.008018435 0.002736638 12 6 -0.009040081 0.000027299 -0.004098789 13 1 -0.002584880 -0.000015126 0.009806505 14 6 0.005743565 0.002015537 0.004208731 15 1 -0.003745530 0.008022101 0.002745090 16 1 0.000685040 0.001060895 -0.009262846 ------------------------------------------------------------------- Cartesian Forces: Max 0.009816822 RMS 0.005230099 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012685328 RMS 0.004216040 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 --- -0.03921 0.00491 0.00801 0.00991 0.01201 Eigenvalues --- 0.01535 0.02486 0.02619 0.03860 0.03982 Eigenvalues --- 0.04157 0.04307 0.05337 0.05420 0.05429 Eigenvalues --- 0.05602 0.05684 0.05841 0.06152 0.06793 Eigenvalues --- 0.06973 0.07256 0.08269 0.10871 0.11930 Eigenvalues --- 0.13737 0.14595 0.15220 0.37511 0.37919 Eigenvalues --- 0.38039 0.38158 0.38183 0.38293 0.38302 Eigenvalues --- 0.38593 0.38664 0.38727 0.38931 0.45518 Eigenvalues --- 0.49236 0.51941 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D16 D38 1 -0.56617 0.56589 -0.11290 -0.11282 -0.11280 D4 D35 D41 D19 D3 1 -0.11269 -0.10998 -0.10996 -0.10995 -0.10980 RFO step: Lambda0=1.266524206D-08 Lambda=-4.48178061D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01628214 RMS(Int)= 0.00045010 Iteration 2 RMS(Cart)= 0.00032753 RMS(Int)= 0.00027041 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00027041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03000 0.00931 0.00000 0.02481 0.02481 2.05482 R2 2.03330 0.00916 0.00000 0.02421 0.02421 2.05751 R3 2.62521 0.01269 0.00000 0.02845 0.02846 2.65366 R4 3.81743 0.00293 0.00000 -0.04300 -0.04300 3.77443 R5 2.03306 0.01009 0.00000 0.02606 0.02606 2.05913 R6 2.62550 0.01259 0.00000 0.02817 0.02817 2.65366 R7 2.03334 0.00915 0.00000 0.02417 0.02417 2.05751 R8 2.03002 0.00931 0.00000 0.02480 0.02480 2.05481 R9 3.81713 0.00287 0.00000 -0.04262 -0.04262 3.77451 R10 2.03002 0.00930 0.00000 0.02479 0.02479 2.05481 R11 2.03336 0.00914 0.00000 0.02415 0.02415 2.05751 R12 2.62529 0.01260 0.00000 0.02837 0.02837 2.65366 R13 2.03308 0.01008 0.00000 0.02604 0.02604 2.05912 R14 2.62553 0.01257 0.00000 0.02814 0.02814 2.65366 R15 2.03334 0.00915 0.00000 0.02416 0.02416 2.05751 R16 2.03000 0.00931 0.00000 0.02481 0.02481 2.05481 A1 1.98658 -0.00044 0.00000 -0.01513 -0.01565 1.97093 A2 2.07451 -0.00027 0.00000 -0.01017 -0.01068 2.06383 A3 1.68328 -0.00026 0.00000 0.01143 0.01155 1.69482 A4 2.07688 0.00004 0.00000 -0.00667 -0.00735 2.06953 A5 1.75545 0.00086 0.00000 0.02409 0.02407 1.77952 A6 1.77798 0.00056 0.00000 0.02092 0.02092 1.79890 A7 2.06284 -0.00024 0.00000 -0.00627 -0.00663 2.05621 A8 2.10314 0.00015 0.00000 -0.00449 -0.00513 2.09801 A9 2.06269 -0.00024 0.00000 -0.00613 -0.00649 2.05620 A10 2.07681 0.00005 0.00000 -0.00654 -0.00722 2.06960 A11 2.07487 -0.00031 0.00000 -0.01052 -0.01104 2.06383 A12 1.77788 0.00057 0.00000 0.02092 0.02091 1.79879 A13 1.98640 -0.00043 0.00000 -0.01494 -0.01546 1.97093 A14 1.75552 0.00087 0.00000 0.02402 0.02399 1.77952 A15 1.68310 -0.00025 0.00000 0.01159 0.01172 1.69482 A16 1.68283 -0.00025 0.00000 0.01184 0.01197 1.69479 A17 1.75517 0.00087 0.00000 0.02434 0.02432 1.77950 A18 1.77778 0.00059 0.00000 0.02111 0.02111 1.79889 A19 1.98641 -0.00043 0.00000 -0.01494 -0.01548 1.97093 A20 2.07499 -0.00031 0.00000 -0.01061 -0.01114 2.06385 A21 2.07709 0.00003 0.00000 -0.00683 -0.00753 2.06956 A22 2.06289 -0.00025 0.00000 -0.00630 -0.00667 2.05622 A23 2.10325 0.00014 0.00000 -0.00463 -0.00526 2.09799 A24 2.06261 -0.00022 0.00000 -0.00603 -0.00640 2.05621 A25 1.77744 0.00063 0.00000 0.02134 0.02133 1.79877 A26 1.75568 0.00084 0.00000 0.02386 0.02384 1.77952 A27 1.68354 -0.00028 0.00000 0.01120 0.01132 1.69486 A28 2.07686 0.00004 0.00000 -0.00658 -0.00727 2.06959 A29 2.07485 -0.00031 0.00000 -0.01051 -0.01103 2.06382 A30 1.98631 -0.00042 0.00000 -0.01485 -0.01537 1.97094 D1 2.87036 -0.00009 0.00000 -0.00773 -0.00756 2.86280 D2 -0.62615 -0.00115 0.00000 -0.06197 -0.06174 -0.68788 D3 0.31553 0.00129 0.00000 0.05570 0.05550 0.37103 D4 3.10221 0.00023 0.00000 0.00146 0.00132 3.10353 D5 -1.59264 -0.00015 0.00000 0.01533 0.01530 -1.57734 D6 1.19404 -0.00121 0.00000 -0.03891 -0.03888 1.15516 D7 -3.00612 0.00015 0.00000 0.00804 0.00809 -2.99802 D8 -0.98608 -0.00017 0.00000 0.00083 0.00075 -0.98533 D9 1.15898 0.00040 0.00000 0.01002 0.01018 1.16916 D10 -0.98573 -0.00019 0.00000 0.00049 0.00041 -0.98532 D11 1.03431 -0.00051 0.00000 -0.00672 -0.00693 1.02738 D12 -3.10381 0.00006 0.00000 0.00247 0.00250 -3.10131 D13 1.15929 0.00038 0.00000 0.00971 0.00987 1.16916 D14 -3.10386 0.00006 0.00000 0.00250 0.00253 -3.10133 D15 -0.95880 0.00063 0.00000 0.01169 0.01196 -0.94684 D16 -3.10280 -0.00023 0.00000 -0.00102 -0.00088 -3.10368 D17 0.62541 0.00118 0.00000 0.06246 0.06222 0.68762 D18 -1.19464 0.00123 0.00000 0.03932 0.03928 -1.15536 D19 -0.31609 -0.00129 0.00000 -0.05528 -0.05509 -0.37118 D20 -2.87107 0.00012 0.00000 0.00819 0.00801 -2.86306 D21 1.59207 0.00017 0.00000 -0.01495 -0.01492 1.57715 D22 0.95985 -0.00064 0.00000 -0.01231 -0.01258 0.94728 D23 3.10474 -0.00007 0.00000 -0.00295 -0.00297 3.10177 D24 -1.15822 -0.00039 0.00000 -0.01031 -0.01047 -1.16869 D25 3.10479 -0.00006 0.00000 -0.00298 -0.00301 3.10178 D26 -1.03351 0.00052 0.00000 0.00639 0.00660 -1.02692 D27 0.98671 0.00019 0.00000 -0.00097 -0.00090 0.98582 D28 -1.15822 -0.00039 0.00000 -0.01031 -0.01047 -1.16869 D29 0.98666 0.00019 0.00000 -0.00094 -0.00086 0.98580 D30 3.00689 -0.00014 0.00000 -0.00830 -0.00836 2.99853 D31 -1.59235 -0.00016 0.00000 0.01512 0.01509 -1.57727 D32 1.19455 -0.00123 0.00000 -0.03935 -0.03932 1.15523 D33 2.87114 -0.00012 0.00000 -0.00840 -0.00823 2.86291 D34 -0.62514 -0.00118 0.00000 -0.06288 -0.06263 -0.68777 D35 0.31543 0.00130 0.00000 0.05586 0.05565 0.37108 D36 3.10233 0.00024 0.00000 0.00139 0.00125 3.10358 D37 -1.19502 0.00123 0.00000 0.03963 0.03960 -1.15542 D38 -3.10310 -0.00023 0.00000 -0.00076 -0.00063 -3.10373 D39 0.62526 0.00118 0.00000 0.06257 0.06233 0.68759 D40 1.59194 0.00016 0.00000 -0.01489 -0.01486 1.57709 D41 -0.31613 -0.00129 0.00000 -0.05529 -0.05509 -0.37122 D42 -2.87097 0.00011 0.00000 0.00804 0.00787 -2.86309 Item Value Threshold Converged? Maximum Force 0.012685 0.000450 NO RMS Force 0.004216 0.000300 NO Maximum Displacement 0.036992 0.001800 NO RMS Displacement 0.016147 0.001200 NO Predicted change in Energy=-2.365420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.968805 -1.215858 0.250028 2 1 0 0.829731 -1.293470 1.325662 3 1 0 1.319729 -2.142984 -0.200243 4 6 0 1.430448 0.002311 -0.274275 5 1 0 1.818796 0.003013 -1.292363 6 6 0 0.964912 1.218917 0.250210 7 1 0 1.312940 2.147268 -0.199786 8 1 0 0.825353 1.295843 1.325830 9 6 0 -0.964932 -1.218916 -0.250000 10 1 0 -0.825579 -1.296084 -1.325630 11 1 0 -1.312901 -2.147160 0.200264 12 6 0 -1.430407 -0.002212 0.274311 13 1 0 -1.818689 -0.002711 1.292425 14 6 0 -0.968756 1.215845 -0.250245 15 1 0 -1.319724 2.143103 0.199720 16 1 0 -0.829484 1.293155 -1.325875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087361 0.000000 3 H 1.088785 1.813880 0.000000 4 C 1.404259 2.144693 2.149425 0.000000 5 H 2.141752 3.084344 2.459085 1.089642 0.000000 6 C 2.434778 2.736231 3.410452 1.404257 2.141746 7 H 3.410481 3.794623 4.290258 2.149465 2.459156 8 H 2.736160 2.589317 3.794580 2.144691 3.084360 9 C 1.997342 2.389369 2.464965 2.688834 3.213841 10 H 2.389340 3.125605 2.566336 2.807282 2.946436 11 H 2.464950 2.566355 2.662923 3.517296 4.081508 12 C 2.688818 2.807296 3.517293 2.912980 3.607190 13 H 3.213789 2.946403 4.081481 3.607141 4.462339 14 C 3.149221 3.466223 4.064651 2.688758 3.213630 15 H 4.064790 4.206891 5.049477 3.517258 4.081251 16 H 3.465900 4.058851 4.206330 2.807033 2.946011 6 7 8 9 10 6 C 0.000000 7 H 1.088786 0.000000 8 H 1.087361 1.813883 0.000000 9 C 3.149213 4.064778 3.465888 0.000000 10 H 3.466174 4.206836 4.058806 1.087361 0.000000 11 H 4.064653 5.049475 4.206341 1.088787 1.813881 12 C 2.688734 3.517242 2.806972 1.404257 2.144698 13 H 3.213569 4.081202 2.945899 2.141759 3.084362 14 C 1.997382 2.465002 2.389402 2.434764 2.736190 15 H 2.465001 2.662808 2.566580 3.410469 3.794585 16 H 2.389438 2.566626 3.125705 2.736120 2.589242 11 12 13 14 15 11 H 0.000000 12 C 2.149440 0.000000 13 H 2.459126 1.089642 0.000000 14 C 3.410454 1.404259 2.141751 0.000000 15 H 4.290269 2.149463 2.459164 1.088786 0.000000 16 H 3.794544 2.144686 3.084362 1.087360 1.813887 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 -0.965617 1.217320 0.255192 2 1 0 -0.820659 1.294737 1.330063 3 1 0 -1.317564 2.144963 -0.193209 4 6 0 -1.431888 -0.000164 -0.266600 5 1 0 -1.825693 -0.000299 -1.282591 6 6 0 -0.965365 -1.217459 0.255405 7 1 0 -1.317191 -2.145294 -0.192698 8 1 0 -0.820153 -1.294579 1.330263 9 6 0 0.965412 1.217479 -0.255203 10 1 0 0.820406 1.294841 -1.330071 11 1 0 1.317179 2.145208 0.193169 12 6 0 1.431872 0.000087 0.266629 13 1 0 1.825612 0.000019 1.282645 14 6 0 0.965593 -1.217285 -0.255417 15 1 0 1.317583 -2.145061 0.192678 16 1 0 0.820437 -1.294401 -1.330282 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5179784 4.0169106 2.4433048 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 230.1863472232 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\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000005 -0.002794 0.000736 Ang= 0.33 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556850602 A.U. after 11 cycles NFock= 11 Conv=0.47D-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 -0.001297173 -0.000205198 -0.000734860 2 1 0.000133091 -0.000154330 0.000504096 3 1 0.000276189 -0.000418798 -0.000032985 4 6 0.001418651 0.000008126 0.000803284 5 1 -0.000120339 0.000000161 -0.000607910 6 6 -0.001295608 0.000197545 -0.000740532 7 1 0.000274482 0.000416614 -0.000035883 8 1 0.000135454 0.000156097 0.000504114 9 6 0.001302819 -0.000204228 0.000738855 10 1 -0.000136282 -0.000153813 -0.000504744 11 1 -0.000274873 -0.000417711 0.000033249 12 6 -0.001419713 0.000004447 -0.000809421 13 1 0.000118735 -0.000000147 0.000607036 14 6 0.001293860 0.000198738 0.000744115 15 1 -0.000274508 0.000416397 0.000035903 16 1 -0.000134784 0.000156101 -0.000504319 ------------------------------------------------------------------- Cartesian Forces: Max 0.001419713 RMS 0.000601540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000853477 RMS 0.000267413 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 --- -0.03920 0.00491 0.00853 0.01029 0.01201 Eigenvalues --- 0.01538 0.02485 0.02619 0.03858 0.03980 Eigenvalues --- 0.04155 0.04311 0.05336 0.05426 0.05426 Eigenvalues --- 0.05599 0.05682 0.05840 0.06154 0.06789 Eigenvalues --- 0.06970 0.07254 0.08294 0.10863 0.11910 Eigenvalues --- 0.13724 0.14595 0.15209 0.37508 0.37919 Eigenvalues --- 0.37954 0.38158 0.38183 0.38284 0.38302 Eigenvalues --- 0.38509 0.38593 0.38664 0.38930 0.45515 Eigenvalues --- 0.49236 0.51508 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D16 D38 1 -0.56776 0.56751 -0.11090 -0.11086 -0.11085 D4 D35 D41 D19 D3 1 -0.11072 -0.10770 -0.10770 -0.10769 -0.10755 RFO step: Lambda0=9.254780969D-11 Lambda=-1.35005260D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00595372 RMS(Int)= 0.00007260 Iteration 2 RMS(Cart)= 0.00005248 RMS(Int)= 0.00005196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05482 0.00049 0.00000 0.00224 0.00224 2.05706 R2 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 R3 2.65366 0.00085 0.00000 0.00516 0.00516 2.65883 R4 3.77443 -0.00027 0.00000 -0.04715 -0.04715 3.72728 R5 2.05913 0.00052 0.00000 0.00181 0.00181 2.06093 R6 2.65366 0.00084 0.00000 0.00516 0.00516 2.65882 R7 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 R8 2.05481 0.00049 0.00000 0.00224 0.00224 2.05706 R9 3.77451 -0.00027 0.00000 -0.04721 -0.04721 3.72729 R10 2.05481 0.00049 0.00000 0.00224 0.00224 2.05706 R11 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 R12 2.65366 0.00085 0.00000 0.00516 0.00516 2.65882 R13 2.05912 0.00052 0.00000 0.00181 0.00181 2.06093 R14 2.65366 0.00084 0.00000 0.00515 0.00515 2.65882 R15 2.05751 0.00046 0.00000 0.00206 0.00206 2.05957 R16 2.05481 0.00049 0.00000 0.00224 0.00224 2.05706 A1 1.97093 -0.00009 0.00000 -0.00648 -0.00658 1.96434 A2 2.06383 -0.00007 0.00000 -0.00415 -0.00429 2.05955 A3 1.69482 0.00005 0.00000 0.00927 0.00928 1.70410 A4 2.06953 0.00002 0.00000 -0.00461 -0.00469 2.06484 A5 1.77952 0.00009 0.00000 0.00651 0.00651 1.78603 A6 1.79890 0.00008 0.00000 0.00881 0.00883 1.80773 A7 2.05621 -0.00006 0.00000 -0.00241 -0.00248 2.05373 A8 2.09801 0.00004 0.00000 -0.00406 -0.00420 2.09380 A9 2.05620 -0.00006 0.00000 -0.00239 -0.00247 2.05373 A10 2.06960 0.00002 0.00000 -0.00466 -0.00475 2.06485 A11 2.06383 -0.00007 0.00000 -0.00415 -0.00429 2.05954 A12 1.79879 0.00009 0.00000 0.00890 0.00892 1.80771 A13 1.97093 -0.00009 0.00000 -0.00649 -0.00659 1.96434 A14 1.77952 0.00009 0.00000 0.00652 0.00652 1.78604 A15 1.69482 0.00005 0.00000 0.00927 0.00929 1.70411 A16 1.69479 0.00005 0.00000 0.00930 0.00931 1.70410 A17 1.77950 0.00009 0.00000 0.00653 0.00653 1.78603 A18 1.79889 0.00008 0.00000 0.00882 0.00885 1.80773 A19 1.97093 -0.00009 0.00000 -0.00648 -0.00659 1.96434 A20 2.06385 -0.00007 0.00000 -0.00417 -0.00430 2.05954 A21 2.06956 0.00002 0.00000 -0.00463 -0.00472 2.06484 A22 2.05622 -0.00006 0.00000 -0.00242 -0.00249 2.05373 A23 2.09799 0.00004 0.00000 -0.00405 -0.00419 2.09380 A24 2.05621 -0.00006 0.00000 -0.00240 -0.00247 2.05373 A25 1.79877 0.00009 0.00000 0.00892 0.00894 1.80771 A26 1.77952 0.00009 0.00000 0.00651 0.00651 1.78603 A27 1.69486 0.00005 0.00000 0.00923 0.00924 1.70410 A28 2.06959 0.00002 0.00000 -0.00466 -0.00474 2.06485 A29 2.06382 -0.00007 0.00000 -0.00414 -0.00428 2.05954 A30 1.97094 -0.00009 0.00000 -0.00649 -0.00659 1.96435 D1 2.86280 -0.00001 0.00000 -0.00631 -0.00628 2.85652 D2 -0.68788 -0.00027 0.00000 -0.03057 -0.03052 -0.71840 D3 0.37103 0.00024 0.00000 0.02051 0.02047 0.39150 D4 3.10353 -0.00001 0.00000 -0.00375 -0.00377 3.09977 D5 -1.57734 0.00007 0.00000 0.00868 0.00867 -1.56866 D6 1.15516 -0.00019 0.00000 -0.01558 -0.01556 1.13960 D7 -2.99802 0.00005 0.00000 0.00593 0.00596 -2.99206 D8 -0.98533 -0.00001 0.00000 0.00341 0.00342 -0.98191 D9 1.16916 0.00008 0.00000 0.00462 0.00464 1.17381 D10 -0.98532 -0.00001 0.00000 0.00340 0.00341 -0.98191 D11 1.02738 -0.00006 0.00000 0.00088 0.00086 1.02824 D12 -3.10131 0.00003 0.00000 0.00208 0.00209 -3.09923 D13 1.16916 0.00008 0.00000 0.00462 0.00464 1.17380 D14 -3.10133 0.00003 0.00000 0.00209 0.00209 -3.09923 D15 -0.94684 0.00012 0.00000 0.00330 0.00332 -0.94352 D16 -3.10368 0.00001 0.00000 0.00386 0.00388 -3.09981 D17 0.68762 0.00027 0.00000 0.03078 0.03073 0.71836 D18 -1.15536 0.00019 0.00000 0.01573 0.01572 -1.13964 D19 -0.37118 -0.00024 0.00000 -0.02040 -0.02036 -0.39154 D20 -2.86306 0.00002 0.00000 0.00652 0.00649 -2.85656 D21 1.57715 -0.00007 0.00000 -0.00853 -0.00852 1.56863 D22 0.94728 -0.00012 0.00000 -0.00366 -0.00368 0.94360 D23 3.10177 -0.00003 0.00000 -0.00245 -0.00245 3.09932 D24 -1.16869 -0.00008 0.00000 -0.00500 -0.00502 -1.17371 D25 3.10178 -0.00003 0.00000 -0.00246 -0.00246 3.09932 D26 -1.02692 0.00006 0.00000 -0.00125 -0.00124 -1.02815 D27 0.98582 0.00001 0.00000 -0.00381 -0.00381 0.98200 D28 -1.16869 -0.00008 0.00000 -0.00500 -0.00502 -1.17372 D29 0.98580 0.00001 0.00000 -0.00379 -0.00379 0.98200 D30 2.99853 -0.00005 0.00000 -0.00634 -0.00637 2.99216 D31 -1.57727 0.00007 0.00000 0.00862 0.00862 -1.56865 D32 1.15523 -0.00019 0.00000 -0.01564 -0.01562 1.13961 D33 2.86291 -0.00002 0.00000 -0.00641 -0.00638 2.85653 D34 -0.68777 -0.00027 0.00000 -0.03067 -0.03062 -0.71839 D35 0.37108 0.00024 0.00000 0.02048 0.02044 0.39152 D36 3.10358 -0.00001 0.00000 -0.00378 -0.00380 3.09978 D37 -1.15542 0.00019 0.00000 0.01579 0.01577 -1.13964 D38 -3.10373 0.00002 0.00000 0.00390 0.00392 -3.09981 D39 0.68759 0.00027 0.00000 0.03081 0.03076 0.71834 D40 1.57709 -0.00007 0.00000 -0.00848 -0.00847 1.56862 D41 -0.37122 -0.00024 0.00000 -0.02037 -0.02033 -0.39155 D42 -2.86309 0.00002 0.00000 0.00654 0.00651 -2.85658 Item Value Threshold Converged? Maximum Force 0.000853 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.023000 0.001800 NO RMS Displacement 0.005947 0.001200 NO Predicted change in Energy=-6.839324D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.956657 -1.216757 0.247226 2 1 0 0.827158 -1.297545 1.325019 3 1 0 1.314713 -2.143281 -0.201304 4 6 0 1.430237 0.002281 -0.271705 5 1 0 1.815185 0.002895 -1.292107 6 6 0 0.952783 1.219799 0.247234 7 1 0 1.307913 2.147465 -0.201259 8 1 0 0.822989 1.300148 1.325025 9 6 0 -0.952761 -1.219791 -0.247191 10 1 0 -0.823009 -1.300183 -1.324984 11 1 0 -1.307879 -2.147439 0.201350 12 6 0 -1.430209 -0.002253 0.271715 13 1 0 -1.815145 -0.002833 1.292121 14 6 0 -0.956621 1.216758 -0.247259 15 1 0 -1.314690 2.143307 0.201206 16 1 0 -0.827077 1.297486 -1.325051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088548 0.000000 3 H 1.089876 1.811807 0.000000 4 C 1.406991 2.145410 2.149823 0.000000 5 H 2.143401 3.084914 2.458942 1.090598 0.000000 6 C 2.436559 2.741245 3.412108 1.406986 2.143400 7 H 3.412112 3.798519 4.290751 2.149823 2.458953 8 H 2.741228 2.597696 3.798509 2.145403 3.084914 9 C 1.972393 2.376132 2.448750 2.678198 3.201302 10 H 2.376134 3.121791 2.557992 2.807655 2.942645 11 H 2.448754 2.557995 2.653326 3.513169 4.075276 12 C 2.678198 2.807657 3.513167 2.911611 3.602519 13 H 3.201297 2.942640 4.075273 3.602511 4.456182 14 C 3.134828 3.460585 4.055975 2.678180 3.201262 15 H 4.056004 4.205941 5.044860 3.513156 4.075226 16 H 3.460517 4.061226 4.205823 2.807590 2.942549 6 7 8 9 10 6 C 0.000000 7 H 1.089875 0.000000 8 H 1.088547 1.811806 0.000000 9 C 3.134829 4.056004 3.460526 0.000000 10 H 3.460580 4.205932 4.061228 1.088547 0.000000 11 H 4.055981 5.044865 4.205841 1.089875 1.811805 12 C 2.678182 3.513162 2.807598 1.406989 2.145405 13 H 3.201256 4.075225 2.942549 2.143403 3.084913 14 C 1.972398 2.448764 2.376140 2.436552 2.741229 15 H 2.448759 2.653308 2.558038 3.412108 3.798504 16 H 2.376135 2.558038 3.121799 2.741215 2.597671 11 12 13 14 15 11 H 0.000000 12 C 2.149823 0.000000 13 H 2.458950 1.090598 0.000000 14 C 3.412104 1.406986 2.143398 0.000000 15 H 4.290751 2.149825 2.458957 1.089875 0.000000 16 H 3.798496 2.145402 3.084914 1.088547 1.811807 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 -0.952806 1.218304 0.254346 2 1 0 -0.815115 1.298895 1.331139 3 1 0 -1.312717 2.145397 -0.191513 4 6 0 -1.432218 0.000023 -0.260997 5 1 0 -1.824791 0.000016 -1.278489 6 6 0 -0.952853 -1.218256 0.254384 7 1 0 -1.312823 -2.145354 -0.191417 8 1 0 -0.815126 -1.298801 1.331175 9 6 0 0.952861 1.218258 -0.254347 10 1 0 0.815176 1.298846 -1.331140 11 1 0 1.312818 2.145338 0.191502 12 6 0 1.432219 -0.000040 0.261001 13 1 0 1.824781 -0.000068 1.278497 14 6 0 0.952799 -1.218294 -0.254385 15 1 0 1.312723 -2.145413 0.191410 16 1 0 0.815063 -1.298825 -1.331176 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5161497 4.0601651 2.4561371 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 230.5376362639 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\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001331 0.000056 Ang= -0.15 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556928700 A.U. after 10 cycles NFock= 10 Conv=0.98D-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 -0.000206447 -0.000170738 -0.000018626 2 1 0.000031801 -0.000027387 -0.000021587 3 1 -0.000006707 0.000023017 0.000030028 4 6 0.000200905 -0.000001617 -0.000052467 5 1 -0.000061352 0.000000176 0.000035988 6 6 -0.000205141 0.000170702 -0.000017762 7 1 -0.000007414 -0.000022848 0.000029070 8 1 0.000031787 0.000027981 -0.000021298 9 6 0.000206688 -0.000170794 0.000018088 10 1 -0.000031584 -0.000027686 0.000021351 11 1 0.000006951 0.000022655 -0.000029483 12 6 -0.000200461 -0.000001209 0.000052603 13 1 0.000060860 0.000000119 -0.000035991 14 6 0.000205340 0.000172437 0.000017963 15 1 0.000007220 -0.000022808 -0.000029115 16 1 -0.000032446 0.000028001 0.000021239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000206688 RMS 0.000091168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000179481 RMS 0.000045770 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 --- -0.03919 0.00491 0.00744 0.00995 0.01201 Eigenvalues --- 0.01537 0.02484 0.02618 0.03856 0.03979 Eigenvalues --- 0.04152 0.04308 0.05335 0.05424 0.05427 Eigenvalues --- 0.05596 0.05679 0.05838 0.06155 0.06785 Eigenvalues --- 0.06967 0.07252 0.08295 0.10854 0.11888 Eigenvalues --- 0.13709 0.14586 0.15197 0.37505 0.37919 Eigenvalues --- 0.37955 0.38158 0.38183 0.38284 0.38301 Eigenvalues --- 0.38514 0.38593 0.38664 0.38930 0.45512 Eigenvalues --- 0.49235 0.51378 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D16 D38 1 -0.56809 0.56791 -0.11019 -0.11016 -0.11014 D4 D35 D41 D19 D3 1 -0.11001 -0.10685 -0.10682 -0.10682 -0.10670 RFO step: Lambda0=4.931041686D-12 Lambda=-4.74159213D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00149889 RMS(Int)= 0.00000272 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R2 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R3 2.65883 0.00018 0.00000 0.00115 0.00115 2.65997 R4 3.72728 -0.00011 0.00000 -0.01077 -0.01077 3.71652 R5 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R6 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R7 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R8 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R9 3.72729 -0.00011 0.00000 -0.01078 -0.01078 3.71651 R10 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 R11 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R12 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R13 2.06093 -0.00006 0.00000 -0.00011 -0.00011 2.06083 R14 2.65882 0.00018 0.00000 0.00115 0.00115 2.65997 R15 2.05957 -0.00003 0.00000 0.00007 0.00007 2.05964 R16 2.05706 -0.00002 0.00000 0.00012 0.00012 2.05718 A1 1.96434 -0.00002 0.00000 -0.00133 -0.00133 1.96301 A2 2.05955 -0.00001 0.00000 -0.00070 -0.00070 2.05885 A3 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A4 2.06484 0.00002 0.00000 -0.00107 -0.00107 2.06377 A5 1.78603 0.00000 0.00000 0.00111 0.00111 1.78713 A6 1.80773 -0.00001 0.00000 0.00160 0.00160 1.80934 A7 2.05373 -0.00002 0.00000 -0.00052 -0.00052 2.05320 A8 2.09380 0.00003 0.00000 -0.00070 -0.00071 2.09310 A9 2.05373 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A10 2.06485 0.00002 0.00000 -0.00107 -0.00108 2.06377 A11 2.05954 -0.00001 0.00000 -0.00069 -0.00070 2.05885 A12 1.80771 -0.00001 0.00000 0.00162 0.00162 1.80934 A13 1.96434 -0.00002 0.00000 -0.00133 -0.00133 1.96301 A14 1.78604 0.00000 0.00000 0.00110 0.00110 1.78713 A15 1.70411 0.00002 0.00000 0.00210 0.00210 1.70621 A16 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A17 1.78603 0.00000 0.00000 0.00110 0.00110 1.78713 A18 1.80773 -0.00001 0.00000 0.00160 0.00160 1.80934 A19 1.96434 -0.00002 0.00000 -0.00133 -0.00133 1.96301 A20 2.05954 -0.00001 0.00000 -0.00069 -0.00070 2.05885 A21 2.06484 0.00002 0.00000 -0.00107 -0.00107 2.06377 A22 2.05373 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A23 2.09380 0.00003 0.00000 -0.00069 -0.00070 2.09310 A24 2.05373 -0.00002 0.00000 -0.00053 -0.00053 2.05320 A25 1.80771 -0.00001 0.00000 0.00162 0.00162 1.80934 A26 1.78603 0.00000 0.00000 0.00110 0.00110 1.78713 A27 1.70410 0.00002 0.00000 0.00211 0.00211 1.70621 A28 2.06485 0.00002 0.00000 -0.00108 -0.00108 2.06377 A29 2.05954 -0.00001 0.00000 -0.00069 -0.00070 2.05885 A30 1.96435 -0.00002 0.00000 -0.00133 -0.00134 1.96301 D1 2.85652 0.00000 0.00000 -0.00162 -0.00162 2.85490 D2 -0.71840 -0.00002 0.00000 -0.00612 -0.00612 -0.72452 D3 0.39150 0.00002 0.00000 0.00359 0.00359 0.39509 D4 3.09977 0.00000 0.00000 -0.00091 -0.00091 3.09885 D5 -1.56866 0.00002 0.00000 0.00164 0.00164 -1.56702 D6 1.13960 0.00000 0.00000 -0.00286 -0.00286 1.13674 D7 -2.99206 0.00002 0.00000 0.00172 0.00172 -2.99034 D8 -0.98191 0.00001 0.00000 0.00123 0.00124 -0.98067 D9 1.17381 0.00002 0.00000 0.00120 0.00120 1.17501 D10 -0.98191 0.00001 0.00000 0.00123 0.00124 -0.98067 D11 1.02824 -0.00001 0.00000 0.00075 0.00075 1.02899 D12 -3.09923 0.00001 0.00000 0.00072 0.00072 -3.09851 D13 1.17380 0.00002 0.00000 0.00121 0.00121 1.17501 D14 -3.09923 0.00001 0.00000 0.00073 0.00073 -3.09851 D15 -0.94352 0.00003 0.00000 0.00069 0.00069 -0.94282 D16 -3.09981 0.00000 0.00000 0.00095 0.00095 -3.09885 D17 0.71836 0.00002 0.00000 0.00616 0.00616 0.72452 D18 -1.13964 0.00000 0.00000 0.00290 0.00290 -1.13674 D19 -0.39154 -0.00002 0.00000 -0.00355 -0.00355 -0.39509 D20 -2.85656 0.00000 0.00000 0.00166 0.00166 -2.85490 D21 1.56863 -0.00002 0.00000 -0.00160 -0.00160 1.56702 D22 0.94360 -0.00003 0.00000 -0.00078 -0.00078 0.94282 D23 3.09932 -0.00001 0.00000 -0.00081 -0.00081 3.09851 D24 -1.17371 -0.00002 0.00000 -0.00130 -0.00130 -1.17501 D25 3.09932 -0.00001 0.00000 -0.00081 -0.00081 3.09851 D26 -1.02815 0.00001 0.00000 -0.00084 -0.00084 -1.02899 D27 0.98200 -0.00001 0.00000 -0.00133 -0.00133 0.98067 D28 -1.17372 -0.00002 0.00000 -0.00130 -0.00130 -1.17501 D29 0.98200 -0.00001 0.00000 -0.00133 -0.00133 0.98067 D30 2.99216 -0.00002 0.00000 -0.00181 -0.00182 2.99034 D31 -1.56865 0.00002 0.00000 0.00163 0.00163 -1.56702 D32 1.13961 0.00000 0.00000 -0.00287 -0.00287 1.13674 D33 2.85653 0.00000 0.00000 -0.00163 -0.00163 2.85490 D34 -0.71839 -0.00002 0.00000 -0.00612 -0.00612 -0.72451 D35 0.39152 0.00002 0.00000 0.00357 0.00356 0.39509 D36 3.09978 0.00000 0.00000 -0.00093 -0.00093 3.09885 D37 -1.13964 0.00001 0.00000 0.00290 0.00290 -1.13674 D38 -3.09981 0.00000 0.00000 0.00096 0.00096 -3.09885 D39 0.71834 0.00002 0.00000 0.00617 0.00617 0.72452 D40 1.56862 -0.00002 0.00000 -0.00159 -0.00159 1.56702 D41 -0.39155 -0.00002 0.00000 -0.00354 -0.00354 -0.39509 D42 -2.85658 0.00000 0.00000 0.00168 0.00168 -2.85490 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005312 0.001800 NO RMS Displacement 0.001499 0.001200 NO Predicted change in Energy=-2.370751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953847 -1.217039 0.246714 2 1 0 0.826408 -1.298725 1.324750 3 1 0 1.313208 -2.143172 -0.201669 4 6 0 1.429700 0.002269 -0.271147 5 1 0 1.814027 0.002866 -1.291722 6 6 0 0.949980 1.220073 0.246684 7 1 0 1.306401 2.147331 -0.201722 8 1 0 0.822283 1.301380 1.324718 9 6 0 -0.949950 -1.220066 -0.246681 10 1 0 -0.822252 -1.301371 -1.324715 11 1 0 -1.306371 -2.147324 0.201723 12 6 0 -1.429670 -0.002261 0.271151 13 1 0 -1.813996 -0.002860 1.291727 14 6 0 -0.953817 1.217047 -0.246709 15 1 0 -1.313178 2.143179 0.201675 16 1 0 -0.826378 1.298733 -1.324745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088611 0.000000 3 H 1.089913 1.811083 0.000000 4 C 1.407597 2.145561 2.149724 0.000000 5 H 2.143564 3.084713 2.458560 1.090542 0.000000 6 C 2.437116 2.742597 3.412386 1.407597 2.143564 7 H 3.412385 3.799448 4.290508 2.149724 2.458560 8 H 2.742597 2.600108 3.799448 2.145561 3.084714 9 C 1.966695 2.372979 2.444594 2.675339 3.198006 10 H 2.372979 3.120537 2.555397 2.807271 2.941444 11 H 2.444593 2.555397 2.650460 3.511473 4.073153 12 C 2.675338 2.807271 3.511473 2.910345 3.600579 13 H 3.198006 2.941444 4.073153 3.600579 4.453852 14 C 3.131680 3.459449 4.053702 2.675339 3.198007 15 H 4.053702 4.205452 5.043154 3.511473 4.073154 16 H 3.459449 4.061810 4.205453 2.807272 2.941445 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 H 1.088611 1.811083 0.000000 9 C 3.131680 4.053702 3.459450 0.000000 10 H 3.459448 4.205451 4.061811 1.088611 0.000000 11 H 4.053702 5.043154 4.205454 1.089913 1.811083 12 C 2.675338 3.511472 2.807272 1.407597 2.145561 13 H 3.198006 4.073154 2.941445 2.143564 3.084714 14 C 1.966695 2.444593 2.372978 2.437115 2.742596 15 H 2.444593 2.650460 2.555395 3.412385 3.799447 16 H 2.372978 2.555395 3.120535 2.742596 2.600107 11 12 13 14 15 11 H 0.000000 12 C 2.149724 0.000000 13 H 2.458560 1.090542 0.000000 14 C 3.412385 1.407597 2.143564 0.000000 15 H 4.290508 2.149724 2.458560 1.089913 0.000000 16 H 3.799448 2.145561 3.084713 1.088611 1.811082 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 -0.949924 1.218558 0.254198 2 1 0 -0.813857 1.300053 1.331193 3 1 0 -1.311342 2.145254 -0.191360 4 6 0 -1.431781 0.000000 -0.259865 5 1 0 -1.824146 0.000000 -1.277377 6 6 0 -0.949924 -1.218558 0.254197 7 1 0 -1.311340 -2.145254 -0.191362 8 1 0 -0.813857 -1.300055 1.331192 9 6 0 0.949924 1.218558 -0.254198 10 1 0 0.813857 1.300053 -1.331193 11 1 0 1.311341 2.145255 0.191359 12 6 0 1.431781 0.000000 0.259865 13 1 0 1.824145 0.000001 1.277378 14 6 0 0.949925 -1.218557 -0.254197 15 1 0 1.311342 -2.145254 0.191361 16 1 0 0.813858 -1.300054 -1.331192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153641 4.0715269 2.4594859 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 230.6364493587 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\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny_DFT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000270 -0.000011 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19629291. 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) = -234.556931037 A.U. after 8 cycles NFock= 8 Conv=0.55D-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 -0.000001521 -0.000028719 0.000017660 2 1 0.000002565 0.000000482 -0.000007012 3 1 -0.000002180 0.000006692 0.000000820 4 6 0.000017859 -0.000000115 -0.000035980 5 1 -0.000003549 0.000000006 0.000010683 6 6 -0.000001730 0.000028855 0.000017690 7 1 -0.000002129 -0.000006661 0.000000830 8 1 0.000002620 -0.000000510 -0.000006981 9 6 0.000001818 -0.000028822 -0.000017724 10 1 -0.000002620 0.000000500 0.000007014 11 1 0.000002109 0.000006669 -0.000000769 12 6 -0.000018056 -0.000000232 0.000036053 13 1 0.000003530 0.000000008 -0.000010662 14 6 0.000001743 0.000029017 -0.000017828 15 1 0.000002164 -0.000006652 -0.000000776 16 1 -0.000002624 -0.000000518 0.000006982 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036053 RMS 0.000013318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025789 RMS 0.000006205 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 --- -0.03919 0.00491 0.00757 0.00999 0.01201 Eigenvalues --- 0.01537 0.02484 0.02618 0.03856 0.03979 Eigenvalues --- 0.04152 0.04308 0.05335 0.05423 0.05424 Eigenvalues --- 0.05595 0.05679 0.05838 0.06151 0.06784 Eigenvalues --- 0.06967 0.07251 0.08286 0.10852 0.11883 Eigenvalues --- 0.13706 0.14583 0.15194 0.37504 0.37919 Eigenvalues --- 0.37940 0.38158 0.38183 0.38283 0.38301 Eigenvalues --- 0.38504 0.38593 0.38664 0.38930 0.45511 Eigenvalues --- 0.49235 0.51393 Eigenvectors required to have negative eigenvalues: R9 R4 D36 D16 D38 1 -0.56818 0.56797 -0.11005 -0.11001 -0.11000 D4 D35 D41 D19 D3 1 -0.10987 -0.10668 -0.10666 -0.10665 -0.10653 RFO step: Lambda0=3.402486626D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003209 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 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R2 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R3 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R4 3.71652 0.00001 0.00000 0.00017 0.00017 3.71668 R5 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R6 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R7 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R8 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R9 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R10 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 R11 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R12 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R13 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R14 2.65997 0.00003 0.00000 0.00004 0.00004 2.66001 R15 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R16 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05716 A1 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A2 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A3 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A4 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A5 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A6 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A7 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A8 2.09310 0.00000 0.00000 0.00001 0.00001 2.09310 A9 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A10 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A12 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A13 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A14 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A15 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A16 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A17 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A18 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A19 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A20 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A21 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A22 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A23 2.09310 0.00000 0.00000 0.00001 0.00001 2.09310 A24 2.05320 0.00000 0.00000 0.00001 0.00001 2.05322 A25 1.80934 0.00000 0.00000 -0.00002 -0.00002 1.80931 A26 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78713 A27 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A28 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A29 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A30 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 D1 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D2 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72445 D3 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D4 3.09885 0.00000 0.00000 0.00001 0.00001 3.09887 D5 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D6 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D7 -2.99034 0.00000 0.00000 -0.00001 -0.00001 -2.99036 D8 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D9 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D10 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98066 D11 1.02899 0.00000 0.00000 0.00003 0.00003 1.02903 D12 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D13 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D14 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D15 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D16 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D17 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72445 D18 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D19 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39502 D20 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D21 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D22 0.94282 0.00000 0.00000 0.00002 0.00002 0.94284 D23 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D24 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17500 D25 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D26 -1.02899 0.00000 0.00000 -0.00003 -0.00003 -1.02903 D27 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98066 D28 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17500 D29 0.98067 0.00000 0.00000 -0.00001 -0.00001 0.98066 D30 2.99034 0.00000 0.00000 0.00002 0.00002 2.99036 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D33 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D34 -0.72451 0.00000 0.00000 0.00007 0.00007 -0.72445 D35 0.39509 0.00000 0.00000 -0.00007 -0.00007 0.39502 D36 3.09885 0.00000 0.00000 0.00001 0.00001 3.09887 D37 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D38 -3.09885 0.00000 0.00000 -0.00001 -0.00001 -3.09887 D39 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72445 D40 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D41 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39502 D42 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000083 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-4.525480D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4076 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9667 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4076 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4076 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4722 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9632 -DE/DX = 0.0 ! ! A3 A(2,1,9) 97.7587 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.2454 -DE/DX = 0.0 ! ! A5 A(3,1,9) 102.3953 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6673 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6399 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9257 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.64 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2453 -DE/DX = 0.0 ! ! A11 A(4,6,8) 117.9632 -DE/DX = 0.0 ! ! A12 A(4,6,14) 103.6674 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4722 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3953 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7586 -DE/DX = 0.0 ! ! A16 A(1,9,10) 97.7586 -DE/DX = 0.0 ! ! A17 A(1,9,11) 102.3953 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6673 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4722 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9632 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.2454 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.64 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9257 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.64 -DE/DX = 0.0 ! ! A25 A(6,14,12) 103.6674 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3953 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7586 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.2454 -DE/DX = 0.0 ! ! A29 A(12,14,16) 117.9632 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4722 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 163.5739 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -41.5117 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 22.6368 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.5512 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7839 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.1305 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -171.3339 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.1885 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 67.3231 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.1885 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 58.9569 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -177.5314 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 67.3232 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -177.5314 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0198 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.5512 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 41.5118 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -65.1305 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -22.6368 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -163.5738 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 89.7839 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.0197 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.5313 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -67.3233 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.5313 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.957 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1884 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -67.3233 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1884 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.3338 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -89.7839 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 65.1306 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 163.5739 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -41.5116 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 22.6368 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.5512 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -65.1306 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.5513 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 41.5117 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 89.7839 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6368 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -163.5739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.953847 -1.217039 0.246714 2 1 0 0.826408 -1.298725 1.324750 3 1 0 1.313208 -2.143172 -0.201669 4 6 0 1.429700 0.002269 -0.271147 5 1 0 1.814027 0.002866 -1.291722 6 6 0 0.949980 1.220073 0.246684 7 1 0 1.306401 2.147331 -0.201722 8 1 0 0.822283 1.301380 1.324718 9 6 0 -0.949950 -1.220066 -0.246681 10 1 0 -0.822252 -1.301371 -1.324715 11 1 0 -1.306371 -2.147324 0.201723 12 6 0 -1.429670 -0.002261 0.271151 13 1 0 -1.813996 -0.002860 1.291727 14 6 0 -0.953817 1.217047 -0.246709 15 1 0 -1.313178 2.143179 0.201675 16 1 0 -0.826378 1.298733 -1.324745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088611 0.000000 3 H 1.089913 1.811083 0.000000 4 C 1.407597 2.145561 2.149724 0.000000 5 H 2.143564 3.084713 2.458560 1.090542 0.000000 6 C 2.437116 2.742597 3.412386 1.407597 2.143564 7 H 3.412385 3.799448 4.290508 2.149724 2.458560 8 H 2.742597 2.600108 3.799448 2.145561 3.084714 9 C 1.966695 2.372979 2.444594 2.675339 3.198006 10 H 2.372979 3.120537 2.555397 2.807271 2.941444 11 H 2.444593 2.555397 2.650460 3.511473 4.073153 12 C 2.675338 2.807271 3.511473 2.910345 3.600579 13 H 3.198006 2.941444 4.073153 3.600579 4.453852 14 C 3.131680 3.459449 4.053702 2.675339 3.198007 15 H 4.053702 4.205452 5.043154 3.511473 4.073154 16 H 3.459449 4.061810 4.205453 2.807272 2.941445 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 H 1.088611 1.811083 0.000000 9 C 3.131680 4.053702 3.459450 0.000000 10 H 3.459448 4.205451 4.061811 1.088611 0.000000 11 H 4.053702 5.043154 4.205454 1.089913 1.811083 12 C 2.675338 3.511472 2.807272 1.407597 2.145561 13 H 3.198006 4.073154 2.941445 2.143564 3.084714 14 C 1.966695 2.444593 2.372978 2.437115 2.742596 15 H 2.444593 2.650460 2.555395 3.412385 3.799447 16 H 2.372978 2.555395 3.120535 2.742596 2.600107 11 12 13 14 15 11 H 0.000000 12 C 2.149724 0.000000 13 H 2.458560 1.090542 0.000000 14 C 3.412385 1.407597 2.143564 0.000000 15 H 4.290508 2.149724 2.458560 1.089913 0.000000 16 H 3.799448 2.145561 3.084713 1.088611 1.811082 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 -0.949924 1.218558 0.254198 2 1 0 -0.813857 1.300053 1.331193 3 1 0 -1.311342 2.145254 -0.191360 4 6 0 -1.431781 0.000000 -0.259865 5 1 0 -1.824146 0.000000 -1.277377 6 6 0 -0.949924 -1.218558 0.254197 7 1 0 -1.311340 -2.145254 -0.191362 8 1 0 -0.813857 -1.300055 1.331192 9 6 0 0.949924 1.218558 -0.254198 10 1 0 0.813857 1.300053 -1.331193 11 1 0 1.311341 2.145255 0.191359 12 6 0 1.431781 0.000000 0.259865 13 1 0 1.824145 0.000001 1.277378 14 6 0 0.949925 -1.218557 -0.254197 15 1 0 1.311342 -2.145254 0.191361 16 1 0 0.813858 -1.300054 -1.331192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153641 4.0715269 2.4594859 ********************************************************************** 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 -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74813 -0.69947 -0.62953 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26430 -0.19343 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15209 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35270 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74353 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90601 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04779 1.16471 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24523 1.37557 1.39600 Alpha virt. eigenvalues -- 1.40521 1.52899 1.56390 1.58507 1.71469 Alpha virt. eigenvalues -- 1.73394 1.74581 1.80049 1.80942 1.89197 Alpha virt. eigenvalues -- 1.95298 2.01556 2.04000 2.08536 2.08579 Alpha virt. eigenvalues -- 2.09192 2.24205 2.24515 2.26444 2.27471 Alpha virt. eigenvalues -- 2.28742 2.29564 2.31023 2.47270 2.51633 Alpha virt. eigenvalues -- 2.58656 2.59416 2.76199 2.79148 2.81288 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25278 4.26649 4.42194 Alpha virt. eigenvalues -- 4.42287 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092119 0.375414 0.359541 0.552735 -0.053261 -0.047645 2 H 0.375414 0.575646 -0.041733 -0.033073 0.005616 -0.008042 3 H 0.359541 -0.041733 0.577452 -0.028106 -0.007270 0.005481 4 C 0.552735 -0.033073 -0.028106 4.832003 0.377864 0.552735 5 H -0.053261 0.005616 -0.007270 0.377864 0.616895 -0.053261 6 C -0.047645 -0.008042 0.005481 0.552735 -0.053261 5.092119 7 H 0.005481 -0.000122 -0.000204 -0.028106 -0.007270 0.359541 8 H -0.008042 0.004802 -0.000122 -0.033073 0.005616 0.375414 9 C 0.148981 -0.023464 -0.009421 -0.040094 -0.001121 -0.021664 10 H -0.023464 0.002416 -0.002095 -0.007680 0.001523 -0.000150 11 H -0.009421 -0.002095 -0.000788 0.002177 -0.000048 0.000565 12 C -0.040094 -0.007680 0.002177 -0.055242 -0.000547 -0.040094 13 H -0.001121 0.001523 -0.000048 -0.000547 0.000027 -0.001121 14 C -0.021664 -0.000150 0.000565 -0.040094 -0.001121 0.148981 15 H 0.000565 -0.000044 -0.000002 0.002177 -0.000048 -0.009421 16 H -0.000150 0.000066 -0.000044 -0.007680 0.001523 -0.023464 7 8 9 10 11 12 1 C 0.005481 -0.008042 0.148981 -0.023464 -0.009421 -0.040094 2 H -0.000122 0.004802 -0.023464 0.002416 -0.002095 -0.007680 3 H -0.000204 -0.000122 -0.009421 -0.002095 -0.000788 0.002177 4 C -0.028106 -0.033073 -0.040094 -0.007680 0.002177 -0.055242 5 H -0.007270 0.005616 -0.001121 0.001523 -0.000048 -0.000547 6 C 0.359541 0.375414 -0.021664 -0.000150 0.000565 -0.040094 7 H 0.577452 -0.041733 0.000565 -0.000044 -0.000002 0.002177 8 H -0.041733 0.575646 -0.000150 0.000066 -0.000044 -0.007680 9 C 0.000565 -0.000150 5.092119 0.375414 0.359541 0.552735 10 H -0.000044 0.000066 0.375414 0.575646 -0.041733 -0.033073 11 H -0.000002 -0.000044 0.359541 -0.041733 0.577452 -0.028106 12 C 0.002177 -0.007680 0.552735 -0.033073 -0.028106 4.832003 13 H -0.000048 0.001523 -0.053261 0.005616 -0.007270 0.377864 14 C -0.009421 -0.023464 -0.047645 -0.008042 0.005481 0.552735 15 H -0.000788 -0.002095 0.005481 -0.000122 -0.000204 -0.028106 16 H -0.002095 0.002416 -0.008042 0.004802 -0.000122 -0.033073 13 14 15 16 1 C -0.001121 -0.021664 0.000565 -0.000150 2 H 0.001523 -0.000150 -0.000044 0.000066 3 H -0.000048 0.000565 -0.000002 -0.000044 4 C -0.000547 -0.040094 0.002177 -0.007680 5 H 0.000027 -0.001121 -0.000048 0.001523 6 C -0.001121 0.148981 -0.009421 -0.023464 7 H -0.000048 -0.009421 -0.000788 -0.002095 8 H 0.001523 -0.023464 -0.002095 0.002416 9 C -0.053261 -0.047645 0.005481 -0.008042 10 H 0.005616 -0.008042 -0.000122 0.004802 11 H -0.007270 0.005481 -0.000204 -0.000122 12 C 0.377864 0.552735 -0.028106 -0.033073 13 H 0.616895 -0.053261 -0.007270 0.005616 14 C -0.053261 5.092119 0.359541 0.375414 15 H -0.007270 0.359541 0.577452 -0.041733 16 H 0.005616 0.375414 -0.041733 0.575646 Mulliken charges: 1 1 C -0.329975 2 H 0.150918 3 H 0.144616 4 C -0.045998 5 H 0.114881 6 C -0.329975 7 H 0.144616 8 H 0.150918 9 C -0.329975 10 H 0.150918 11 H 0.144616 12 C -0.045998 13 H 0.114881 14 C -0.329975 15 H 0.144616 16 H 0.150918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034442 4 C 0.068883 6 C -0.034442 9 C -0.034442 12 C 0.068883 14 C -0.034442 Electronic spatial extent (au): = 571.0178 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= -42.3971 YY= -35.5147 ZZ= -36.3868 XY= 0.0000 XZ= 1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2976 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= 1.6724 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= -385.9708 YYYY= -319.8213 ZZZZ= -91.2779 XXXY= 0.0000 XXXZ= 10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4167 ZZZY= 0.0000 XXYY= -111.4127 XXZZ= -73.1041 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= 3.3112 ZZXY= 0.0000 N-N= 2.306364493587D+02 E-N=-1.003407649471D+03 KE= 2.321954768090D+02 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RB3LYP|6-31G(d)|C6H10|AM5713|29-Jan -2016|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integ ral=grid=ultrafine||ChairTS_guess_Opt_FreqtoTSBerny_DFT||0,1|C,0.95384 67495,-1.2170394437,0.2467140629|H,0.8264076165,-1.2987246553,1.324749 7452|H,1.3132081775,-2.1431723812,-0.2016689509|C,1.4297004745,0.00226 86178,-0.2711469613|H,1.8140272033,0.0028658892,-1.2917224821|C,0.9499 800956,1.2200730576,0.2466844611|H,1.3064006142,2.1473305302,-0.201721 6799|H,0.8222827545,1.3013803296,1.3247181265|C,-0.9499502307,-1.22006 55179,-0.2466811725|H,-0.8222519205,-1.3013711554,-1.3247148885|H,-1.3 063707927,-2.1473237474,0.2017232397|C,-1.4296699368,-0.0022614412,0.2 711514912|H,-1.8139963856,-0.0028595884,1.2917270876|C,-0.9538165453,1 .2170465911,-0.2467089292|H,-1.3131778283,2.1431792808,0.2016745206|H, -0.8263777059,1.2987326541,-1.3247445604||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-234.556931|RMSD=5.524e-009|RMSF=1.332e-005|Dipole=-0.000000 2,0.,-0.0000001|Quadrupole=-3.2144631,1.9217628,1.2927002,-0.0081635,- 1.2079879,-0.0019238|PG=C01 [X(C6H10)]||@ IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 4 minutes 20.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 29 12:35:59 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=4,29=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=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 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=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny_DFT.chk" ----------------------------------- ChairTS_guess_Opt_FreqtoTSBerny_DFT ----------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.9538467495,-1.2170394437,0.2467140629 H,0,0.8264076165,-1.2987246553,1.3247497452 H,0,1.3132081775,-2.1431723812,-0.2016689509 C,0,1.4297004745,0.0022686178,-0.2711469613 H,0,1.8140272033,0.0028658892,-1.2917224821 C,0,0.9499800956,1.2200730576,0.2466844611 H,0,1.3064006142,2.1473305302,-0.2017216799 H,0,0.8222827545,1.3013803296,1.3247181265 C,0,-0.9499502307,-1.2200655179,-0.2466811725 H,0,-0.8222519205,-1.3013711554,-1.3247148885 H,0,-1.3063707927,-2.1473237474,0.2017232397 C,0,-1.4296699368,-0.0022614412,0.2711514912 H,0,-1.8139963856,-0.0028595884,1.2917270876 C,0,-0.9538165453,1.2170465911,-0.2467089292 H,0,-1.3131778283,2.1431792808,0.2016745206 H,0,-0.8263777059,1.2987326541,-1.3247445604 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0899 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.9667 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0905 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4076 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0886 calculate D2E/DX2 analytically ! ! R9 R(6,14) 1.9667 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0886 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.0899 calculate D2E/DX2 analytically ! ! R12 R(9,12) 1.4076 calculate D2E/DX2 analytically ! ! R13 R(12,13) 1.0905 calculate D2E/DX2 analytically ! ! R14 R(12,14) 1.4076 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0899 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0886 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 112.4722 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 117.9632 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 97.7587 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 118.2454 calculate D2E/DX2 analytically ! ! A5 A(3,1,9) 102.3953 calculate D2E/DX2 analytically ! ! A6 A(4,1,9) 103.6673 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 117.6399 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.9257 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.64 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.2453 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 117.9632 calculate D2E/DX2 analytically ! ! A12 A(4,6,14) 103.6674 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4722 calculate D2E/DX2 analytically ! ! A14 A(7,6,14) 102.3953 calculate D2E/DX2 analytically ! ! A15 A(8,6,14) 97.7586 calculate D2E/DX2 analytically ! ! A16 A(1,9,10) 97.7586 calculate D2E/DX2 analytically ! ! A17 A(1,9,11) 102.3953 calculate D2E/DX2 analytically ! ! A18 A(1,9,12) 103.6673 calculate D2E/DX2 analytically ! ! A19 A(10,9,11) 112.4722 calculate D2E/DX2 analytically ! ! A20 A(10,9,12) 117.9632 calculate D2E/DX2 analytically ! ! A21 A(11,9,12) 118.2454 calculate D2E/DX2 analytically ! ! A22 A(9,12,13) 117.64 calculate D2E/DX2 analytically ! ! A23 A(9,12,14) 119.9257 calculate D2E/DX2 analytically ! ! A24 A(13,12,14) 117.64 calculate D2E/DX2 analytically ! ! A25 A(6,14,12) 103.6674 calculate D2E/DX2 analytically ! ! A26 A(6,14,15) 102.3953 calculate D2E/DX2 analytically ! ! A27 A(6,14,16) 97.7586 calculate D2E/DX2 analytically ! ! A28 A(12,14,15) 118.2454 calculate D2E/DX2 analytically ! ! A29 A(12,14,16) 117.9632 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.4722 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 163.5739 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -41.5117 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 22.6368 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.5512 calculate D2E/DX2 analytically ! ! D5 D(9,1,4,5) -89.7839 calculate D2E/DX2 analytically ! ! D6 D(9,1,4,6) 65.1305 calculate D2E/DX2 analytically ! ! D7 D(2,1,9,10) -171.3339 calculate D2E/DX2 analytically ! ! D8 D(2,1,9,11) -56.1885 calculate D2E/DX2 analytically ! ! D9 D(2,1,9,12) 67.3231 calculate D2E/DX2 analytically ! ! D10 D(3,1,9,10) -56.1885 calculate D2E/DX2 analytically ! ! D11 D(3,1,9,11) 58.9569 calculate D2E/DX2 analytically ! ! D12 D(3,1,9,12) -177.5314 calculate D2E/DX2 analytically ! ! D13 D(4,1,9,10) 67.3232 calculate D2E/DX2 analytically ! ! D14 D(4,1,9,11) -177.5314 calculate D2E/DX2 analytically ! ! D15 D(4,1,9,12) -54.0198 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -177.5512 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 41.5118 calculate D2E/DX2 analytically ! ! D18 D(1,4,6,14) -65.1305 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,7) -22.6368 calculate D2E/DX2 analytically ! ! D20 D(5,4,6,8) -163.5738 calculate D2E/DX2 analytically ! ! D21 D(5,4,6,14) 89.7839 calculate D2E/DX2 analytically ! ! D22 D(4,6,14,12) 54.0197 calculate D2E/DX2 analytically ! ! D23 D(4,6,14,15) 177.5313 calculate D2E/DX2 analytically ! ! D24 D(4,6,14,16) -67.3233 calculate D2E/DX2 analytically ! ! D25 D(7,6,14,12) 177.5313 calculate D2E/DX2 analytically ! ! D26 D(7,6,14,15) -58.957 calculate D2E/DX2 analytically ! ! D27 D(7,6,14,16) 56.1884 calculate D2E/DX2 analytically ! ! D28 D(8,6,14,12) -67.3233 calculate D2E/DX2 analytically ! ! D29 D(8,6,14,15) 56.1884 calculate D2E/DX2 analytically ! ! D30 D(8,6,14,16) 171.3338 calculate D2E/DX2 analytically ! ! D31 D(1,9,12,13) -89.7839 calculate D2E/DX2 analytically ! ! D32 D(1,9,12,14) 65.1306 calculate D2E/DX2 analytically ! ! D33 D(10,9,12,13) 163.5739 calculate D2E/DX2 analytically ! ! D34 D(10,9,12,14) -41.5116 calculate D2E/DX2 analytically ! ! D35 D(11,9,12,13) 22.6368 calculate D2E/DX2 analytically ! ! D36 D(11,9,12,14) 177.5512 calculate D2E/DX2 analytically ! ! D37 D(9,12,14,6) -65.1306 calculate D2E/DX2 analytically ! ! D38 D(9,12,14,15) -177.5513 calculate D2E/DX2 analytically ! ! D39 D(9,12,14,16) 41.5117 calculate D2E/DX2 analytically ! ! D40 D(13,12,14,6) 89.7839 calculate D2E/DX2 analytically ! ! D41 D(13,12,14,15) -22.6368 calculate D2E/DX2 analytically ! ! D42 D(13,12,14,16) -163.5739 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 0.953847 -1.217039 0.246714 2 1 0 0.826408 -1.298725 1.324750 3 1 0 1.313208 -2.143172 -0.201669 4 6 0 1.429700 0.002269 -0.271147 5 1 0 1.814027 0.002866 -1.291722 6 6 0 0.949980 1.220073 0.246684 7 1 0 1.306401 2.147331 -0.201722 8 1 0 0.822283 1.301380 1.324718 9 6 0 -0.949950 -1.220066 -0.246681 10 1 0 -0.822252 -1.301371 -1.324715 11 1 0 -1.306371 -2.147324 0.201723 12 6 0 -1.429670 -0.002261 0.271151 13 1 0 -1.813996 -0.002860 1.291727 14 6 0 -0.953817 1.217047 -0.246709 15 1 0 -1.313178 2.143179 0.201675 16 1 0 -0.826378 1.298733 -1.324745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088611 0.000000 3 H 1.089913 1.811083 0.000000 4 C 1.407597 2.145561 2.149724 0.000000 5 H 2.143564 3.084713 2.458560 1.090542 0.000000 6 C 2.437116 2.742597 3.412386 1.407597 2.143564 7 H 3.412385 3.799448 4.290508 2.149724 2.458560 8 H 2.742597 2.600108 3.799448 2.145561 3.084714 9 C 1.966695 2.372979 2.444594 2.675339 3.198006 10 H 2.372979 3.120537 2.555397 2.807271 2.941444 11 H 2.444593 2.555397 2.650460 3.511473 4.073153 12 C 2.675338 2.807271 3.511473 2.910345 3.600579 13 H 3.198006 2.941444 4.073153 3.600579 4.453852 14 C 3.131680 3.459449 4.053702 2.675339 3.198007 15 H 4.053702 4.205452 5.043154 3.511473 4.073154 16 H 3.459449 4.061810 4.205453 2.807272 2.941445 6 7 8 9 10 6 C 0.000000 7 H 1.089913 0.000000 8 H 1.088611 1.811083 0.000000 9 C 3.131680 4.053702 3.459450 0.000000 10 H 3.459448 4.205451 4.061811 1.088611 0.000000 11 H 4.053702 5.043154 4.205454 1.089913 1.811083 12 C 2.675338 3.511472 2.807272 1.407597 2.145561 13 H 3.198006 4.073154 2.941445 2.143564 3.084714 14 C 1.966695 2.444593 2.372978 2.437115 2.742596 15 H 2.444593 2.650460 2.555395 3.412385 3.799447 16 H 2.372978 2.555395 3.120535 2.742596 2.600107 11 12 13 14 15 11 H 0.000000 12 C 2.149724 0.000000 13 H 2.458560 1.090542 0.000000 14 C 3.412385 1.407597 2.143564 0.000000 15 H 4.290508 2.149724 2.458560 1.089913 0.000000 16 H 3.799448 2.145561 3.084713 1.088611 1.811082 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 -0.949924 1.218558 0.254198 2 1 0 -0.813857 1.300053 1.331193 3 1 0 -1.311342 2.145254 -0.191360 4 6 0 -1.431781 0.000000 -0.259865 5 1 0 -1.824146 0.000000 -1.277377 6 6 0 -0.949924 -1.218558 0.254197 7 1 0 -1.311340 -2.145254 -0.191362 8 1 0 -0.813857 -1.300055 1.331192 9 6 0 0.949924 1.218558 -0.254198 10 1 0 0.813857 1.300053 -1.331193 11 1 0 1.311341 2.145255 0.191359 12 6 0 1.431781 0.000000 0.259865 13 1 0 1.824145 0.000001 1.277378 14 6 0 0.949925 -1.218557 -0.254197 15 1 0 1.311342 -2.145254 0.191361 16 1 0 0.813858 -1.300054 -1.331192 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5153641 4.0715269 2.4594859 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 230.6364493587 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\am5713\Desktop\Computational TS\chair and boat Transition states\chairTS_guess_optfreqtoTSBerny_DFT.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=19629291. 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) = -234.556931037 A.U. after 1 cycles NFock= 1 Conv=0.17D-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=19575888. 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 8.88D+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= 2.05D+01 8.79D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 7.19D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.83D-04 2.62D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.10D-07 7.11D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 4.02D-11 1.22D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.52D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 262 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 -- -10.18657 -10.18657 -10.18655 -10.18655 -10.16938 Alpha occ. eigenvalues -- -10.16938 -0.80658 -0.74813 -0.69947 -0.62953 Alpha occ. eigenvalues -- -0.55623 -0.54151 -0.46974 -0.44889 -0.43222 Alpha occ. eigenvalues -- -0.40021 -0.37175 -0.36428 -0.35742 -0.34733 Alpha occ. eigenvalues -- -0.33444 -0.26430 -0.19343 Alpha virt. eigenvalues -- -0.01138 0.06377 0.10946 0.11175 0.13035 Alpha virt. eigenvalues -- 0.14659 0.15209 0.15428 0.18920 0.19154 Alpha virt. eigenvalues -- 0.19790 0.19915 0.22332 0.30412 0.31675 Alpha virt. eigenvalues -- 0.35224 0.35270 0.50258 0.51140 0.51632 Alpha virt. eigenvalues -- 0.52416 0.57506 0.57631 0.60941 0.62537 Alpha virt. eigenvalues -- 0.63423 0.64901 0.66894 0.74353 0.74757 Alpha virt. eigenvalues -- 0.79543 0.80628 0.81021 0.83898 0.85952 Alpha virt. eigenvalues -- 0.86118 0.87830 0.90601 0.93800 0.94160 Alpha virt. eigenvalues -- 0.94218 0.96052 0.97657 1.04779 1.16471 Alpha virt. eigenvalues -- 1.17998 1.22286 1.24523 1.37557 1.39600 Alpha virt. eigenvalues -- 1.40521 1.52899 1.56390 1.58507 1.71469 Alpha virt. eigenvalues -- 1.73394 1.74581 1.80049 1.80942 1.89197 Alpha virt. eigenvalues -- 1.95298 2.01556 2.04000 2.08536 2.08579 Alpha virt. eigenvalues -- 2.09192 2.24205 2.24515 2.26444 2.27471 Alpha virt. eigenvalues -- 2.28742 2.29564 2.31023 2.47270 2.51633 Alpha virt. eigenvalues -- 2.58656 2.59416 2.76199 2.79148 2.81288 Alpha virt. eigenvalues -- 2.84670 4.14444 4.25278 4.26649 4.42194 Alpha virt. eigenvalues -- 4.42287 4.50725 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.092119 0.375414 0.359541 0.552735 -0.053261 -0.047645 2 H 0.375414 0.575646 -0.041733 -0.033073 0.005616 -0.008042 3 H 0.359541 -0.041733 0.577452 -0.028106 -0.007270 0.005481 4 C 0.552735 -0.033073 -0.028106 4.832004 0.377864 0.552735 5 H -0.053261 0.005616 -0.007270 0.377864 0.616895 -0.053261 6 C -0.047645 -0.008042 0.005481 0.552735 -0.053261 5.092119 7 H 0.005481 -0.000122 -0.000204 -0.028106 -0.007270 0.359541 8 H -0.008042 0.004802 -0.000122 -0.033073 0.005616 0.375414 9 C 0.148981 -0.023464 -0.009421 -0.040094 -0.001121 -0.021664 10 H -0.023464 0.002416 -0.002095 -0.007680 0.001523 -0.000150 11 H -0.009421 -0.002095 -0.000788 0.002177 -0.000048 0.000565 12 C -0.040094 -0.007680 0.002177 -0.055242 -0.000547 -0.040094 13 H -0.001121 0.001523 -0.000048 -0.000547 0.000027 -0.001121 14 C -0.021664 -0.000150 0.000565 -0.040094 -0.001121 0.148981 15 H 0.000565 -0.000044 -0.000002 0.002177 -0.000048 -0.009421 16 H -0.000150 0.000066 -0.000044 -0.007680 0.001523 -0.023464 7 8 9 10 11 12 1 C 0.005481 -0.008042 0.148981 -0.023464 -0.009421 -0.040094 2 H -0.000122 0.004802 -0.023464 0.002416 -0.002095 -0.007680 3 H -0.000204 -0.000122 -0.009421 -0.002095 -0.000788 0.002177 4 C -0.028106 -0.033073 -0.040094 -0.007680 0.002177 -0.055242 5 H -0.007270 0.005616 -0.001121 0.001523 -0.000048 -0.000547 6 C 0.359541 0.375414 -0.021664 -0.000150 0.000565 -0.040094 7 H 0.577452 -0.041733 0.000565 -0.000044 -0.000002 0.002177 8 H -0.041733 0.575646 -0.000150 0.000066 -0.000044 -0.007680 9 C 0.000565 -0.000150 5.092119 0.375414 0.359541 0.552735 10 H -0.000044 0.000066 0.375414 0.575646 -0.041733 -0.033073 11 H -0.000002 -0.000044 0.359541 -0.041733 0.577452 -0.028106 12 C 0.002177 -0.007680 0.552735 -0.033073 -0.028106 4.832003 13 H -0.000048 0.001523 -0.053261 0.005616 -0.007270 0.377864 14 C -0.009421 -0.023464 -0.047645 -0.008042 0.005481 0.552735 15 H -0.000788 -0.002095 0.005481 -0.000122 -0.000204 -0.028106 16 H -0.002095 0.002416 -0.008042 0.004802 -0.000122 -0.033073 13 14 15 16 1 C -0.001121 -0.021664 0.000565 -0.000150 2 H 0.001523 -0.000150 -0.000044 0.000066 3 H -0.000048 0.000565 -0.000002 -0.000044 4 C -0.000547 -0.040094 0.002177 -0.007680 5 H 0.000027 -0.001121 -0.000048 0.001523 6 C -0.001121 0.148981 -0.009421 -0.023464 7 H -0.000048 -0.009421 -0.000788 -0.002095 8 H 0.001523 -0.023464 -0.002095 0.002416 9 C -0.053261 -0.047645 0.005481 -0.008042 10 H 0.005616 -0.008042 -0.000122 0.004802 11 H -0.007270 0.005481 -0.000204 -0.000122 12 C 0.377864 0.552735 -0.028106 -0.033073 13 H 0.616895 -0.053261 -0.007270 0.005616 14 C -0.053261 5.092119 0.359541 0.375414 15 H -0.007270 0.359541 0.577452 -0.041733 16 H 0.005616 0.375414 -0.041733 0.575646 Mulliken charges: 1 1 C -0.329975 2 H 0.150918 3 H 0.144616 4 C -0.045998 5 H 0.114881 6 C -0.329975 7 H 0.144616 8 H 0.150918 9 C -0.329975 10 H 0.150918 11 H 0.144616 12 C -0.045998 13 H 0.114881 14 C -0.329975 15 H 0.144616 16 H 0.150918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034442 4 C 0.068883 6 C -0.034442 9 C -0.034442 12 C 0.068884 14 C -0.034442 APT charges: 1 1 C 0.126481 2 H -0.029336 3 H -0.001811 4 C -0.199982 5 H 0.009315 6 C 0.126481 7 H -0.001811 8 H -0.029336 9 C 0.126481 10 H -0.029336 11 H -0.001811 12 C -0.199982 13 H 0.009314 14 C 0.126481 15 H -0.001811 16 H -0.029336 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.095334 4 C -0.190668 6 C 0.095334 9 C 0.095334 12 C -0.190667 14 C 0.095334 Electronic spatial extent (au): = 571.0178 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= -42.3971 YY= -35.5147 ZZ= -36.3868 XY= 0.0000 XZ= 1.6724 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2976 YY= 2.5849 ZZ= 1.7127 XY= 0.0000 XZ= 1.6724 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= -385.9708 YYYY= -319.8213 ZZZZ= -91.2779 XXXY= 0.0000 XXXZ= 10.2197 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4167 ZZZY= 0.0000 XXYY= -111.4127 XXZZ= -73.1041 YYZZ= -70.6225 XXYZ= 0.0000 YYXZ= 3.3112 ZZXY= 0.0000 N-N= 2.306364493587D+02 E-N=-1.003407649586D+03 KE= 2.321954768347D+02 Exact polarizability: 72.899 0.000 75.881 6.025 0.000 53.220 Approx polarizability: 136.798 0.000 119.500 14.540 0.000 78.957 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 --- -569.3088 -0.0007 -0.0006 -0.0006 4.1922 11.2794 Low frequencies --- 13.4331 195.9247 262.6108 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.6116169 1.9339139 0.4009285 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 -- -569.3088 195.9247 262.6101 Red. masses -- 10.4825 2.1498 7.9846 Frc consts -- 2.0018 0.0486 0.3244 IR Inten -- 0.0849 0.8715 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 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 3 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.04 4 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 5 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.15 0.00 0.00 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.04 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 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 11 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.04 12 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 13 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.15 0.00 0.00 14 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 15 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.04 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 -- 372.8036 387.6424 439.2925 Red. masses -- 1.9660 4.3098 1.7849 Frc consts -- 0.1610 0.3816 0.2029 IR Inten -- 3.4678 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 0.16 0.27 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 3 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.03 -0.27 4 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 5 1 -0.34 0.00 0.25 0.00 0.11 0.00 -0.15 0.00 0.16 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 7 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 8 1 0.16 -0.27 -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 0.16 -0.27 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 11 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.03 0.27 12 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 13 1 -0.34 0.00 0.25 0.00 -0.11 0.00 0.15 0.00 -0.16 14 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 15 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 16 1 0.16 0.27 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 7 8 9 A A A Frequencies -- 488.7475 516.0928 781.1003 Red. masses -- 1.5417 2.7716 1.3907 Frc consts -- 0.2170 0.4349 0.4999 IR Inten -- 1.4018 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 -0.20 0.25 0.01 -0.07 0.14 0.08 0.12 -0.08 -0.03 3 1 0.00 -0.03 -0.23 -0.05 -0.01 -0.04 -0.27 0.02 0.16 4 6 0.10 0.00 0.03 0.24 0.00 0.02 0.11 0.00 -0.05 5 1 0.39 0.00 -0.09 0.58 0.00 -0.12 -0.47 0.00 0.17 6 6 -0.05 -0.06 0.01 -0.03 -0.06 0.08 0.00 -0.03 -0.02 7 1 0.00 0.03 -0.23 -0.05 0.01 -0.04 -0.27 -0.02 0.16 8 1 -0.20 -0.25 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 -0.20 -0.25 0.01 0.07 0.14 -0.08 -0.12 -0.08 0.03 11 1 0.00 0.03 -0.23 0.05 -0.01 0.04 0.27 0.02 -0.16 12 6 0.10 0.00 0.03 -0.24 0.00 -0.02 -0.11 0.00 0.05 13 1 0.39 0.00 -0.09 -0.58 0.00 0.12 0.47 0.00 -0.17 14 6 -0.05 0.06 0.01 0.03 -0.06 -0.08 0.00 -0.03 0.02 15 1 0.00 -0.03 -0.23 0.05 0.01 0.04 0.27 -0.02 -0.16 16 1 -0.20 0.25 0.01 0.07 -0.14 -0.08 -0.12 0.08 0.03 10 11 12 A A A Frequencies -- 791.2766 829.0621 884.0816 Red. masses -- 1.7370 1.1711 1.1203 Frc consts -- 0.6408 0.4743 0.5159 IR Inten -- 168.5335 0.0000 30.1648 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 -0.11 0.04 0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 3 1 0.33 0.03 -0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 4 6 -0.16 0.00 0.03 0.00 0.02 0.00 0.00 -0.04 0.00 5 1 0.40 0.00 -0.19 0.00 -0.07 0.00 0.00 -0.17 0.00 6 6 0.05 0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 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 -0.11 -0.04 0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 11 1 0.33 -0.03 -0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 12 6 -0.16 0.00 0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 13 1 0.40 0.00 -0.19 0.00 0.07 0.00 0.00 -0.17 0.00 14 6 0.05 -0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 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 -- 940.8976 988.9352 989.7990 Red. masses -- 1.2564 1.6924 1.1751 Frc consts -- 0.6553 0.9752 0.6783 IR Inten -- 1.0596 0.0000 18.9822 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 0.02 0.10 -0.03 -0.01 0.04 -0.03 2 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 3 1 -0.19 -0.19 -0.16 -0.25 0.15 0.27 -0.19 0.07 0.18 4 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 5 1 0.00 0.19 0.00 0.32 0.00 -0.16 0.43 0.00 -0.14 6 6 -0.01 0.00 -0.07 0.02 -0.10 -0.03 -0.01 -0.04 -0.03 7 1 0.19 -0.19 0.16 -0.25 -0.15 0.27 -0.19 -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 -0.02 0.10 0.03 -0.01 -0.04 -0.03 10 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 11 1 0.19 -0.19 0.16 0.25 0.15 -0.27 -0.19 -0.07 0.18 12 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 13 1 0.00 0.19 0.00 -0.32 0.00 0.16 0.43 0.00 -0.14 14 6 0.01 0.00 0.07 -0.02 -0.10 0.03 -0.01 0.04 -0.03 15 1 -0.19 -0.19 -0.16 0.25 -0.15 -0.27 -0.19 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 -- 1001.5305 1036.5873 1053.6391 Red. masses -- 1.0381 1.6607 1.2768 Frc consts -- 0.6135 1.0513 0.8351 IR Inten -- 0.0000 0.2614 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 -0.24 -0.23 0.03 -0.07 0.04 -0.02 0.19 -0.01 -0.02 3 1 0.26 0.16 0.08 -0.33 -0.30 -0.12 0.38 0.24 0.05 4 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 -0.03 5 1 0.00 -0.28 0.00 0.16 0.00 0.00 -0.10 0.00 0.00 6 6 0.01 0.01 0.02 0.03 0.11 -0.01 -0.02 -0.07 0.01 7 1 -0.26 0.16 -0.08 -0.33 0.30 -0.12 0.38 -0.24 0.05 8 1 0.24 -0.23 -0.03 -0.07 -0.04 -0.02 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 -0.24 0.23 0.03 -0.07 -0.04 -0.02 -0.19 -0.01 0.02 11 1 0.26 -0.16 0.08 -0.33 0.30 -0.12 -0.38 0.24 -0.05 12 6 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 0.03 13 1 0.00 0.28 0.00 0.16 0.00 0.00 0.10 0.00 0.00 14 6 0.01 -0.01 0.02 0.03 -0.11 -0.01 0.02 -0.07 -0.01 15 1 -0.26 -0.16 -0.08 -0.33 -0.30 -0.12 -0.38 -0.24 -0.05 16 1 0.24 0.23 -0.03 -0.07 0.04 -0.02 -0.19 0.01 0.02 19 20 21 A A A Frequencies -- 1055.9717 1127.5041 1127.8247 Red. masses -- 1.0476 1.2301 1.2075 Frc consts -- 0.6882 0.9213 0.9050 IR Inten -- 1.5430 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 -0.40 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 3 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.08 -0.04 -0.01 4 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 5 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 6 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 7 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.08 0.04 -0.01 8 1 0.40 -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 0.40 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 11 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.08 -0.04 0.01 12 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 13 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 14 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 15 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.08 0.04 0.01 16 1 -0.40 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 22 23 24 A A A Frequencies -- 1160.0838 1259.5237 1271.6723 Red. masses -- 1.3772 1.4138 1.8658 Frc consts -- 1.0920 1.3215 1.7778 IR Inten -- 0.5210 1.4957 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 -0.41 -0.11 0.06 -0.18 -0.21 -0.02 -0.20 -0.39 -0.02 3 1 -0.18 0.06 0.15 -0.09 -0.07 -0.03 0.13 0.08 0.03 4 6 -0.02 0.00 0.02 0.00 0.09 0.00 0.07 0.00 0.14 5 1 -0.04 0.00 0.02 0.00 0.54 0.00 0.03 0.00 0.16 6 6 0.06 -0.06 -0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 7 1 -0.18 -0.06 0.15 0.09 -0.07 0.03 0.13 -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 -0.41 0.11 0.06 0.18 -0.21 0.02 0.20 -0.39 0.02 11 1 -0.18 -0.06 0.15 0.09 -0.07 0.03 -0.13 0.08 -0.03 12 6 -0.02 0.00 0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 13 1 -0.04 0.00 0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 14 6 0.06 0.06 -0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 15 1 -0.18 0.06 0.15 -0.09 -0.07 -0.03 -0.13 -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 -- 1296.7228 1301.5661 1439.4386 Red. masses -- 1.2903 2.0195 1.4151 Frc consts -- 1.2783 2.0157 1.7276 IR Inten -- 0.0000 1.6795 0.5764 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 -0.09 -0.20 -0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 3 1 0.05 -0.02 -0.05 0.22 0.07 -0.04 -0.10 -0.20 -0.24 4 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 5 1 0.00 0.61 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 6 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 7 1 -0.05 -0.02 0.05 0.22 -0.07 -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 -0.09 0.20 -0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 11 1 0.05 0.02 -0.05 0.22 -0.07 -0.04 0.10 -0.20 0.24 12 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 13 1 0.00 -0.61 0.00 0.05 0.00 0.17 0.00 -0.46 0.00 14 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 15 1 -0.05 0.02 0.05 0.22 0.07 -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 -- 1472.9618 1549.9098 1550.8850 Red. masses -- 1.2319 1.2584 1.2355 Frc consts -- 1.5748 1.7811 1.7509 IR Inten -- 0.0000 7.3429 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 0.03 -0.01 -0.06 -0.03 2 1 -0.10 0.26 -0.01 0.09 -0.32 0.05 -0.09 0.32 -0.05 3 1 0.06 0.19 0.30 -0.07 -0.15 -0.32 0.05 0.15 0.33 4 6 0.00 -0.09 0.00 -0.03 0.00 -0.02 0.02 0.00 0.02 5 1 0.00 0.26 0.00 -0.01 0.00 -0.04 0.02 0.00 0.03 6 6 -0.01 0.00 0.02 0.01 -0.06 0.03 -0.01 0.06 -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 0.26 0.01 0.09 0.32 0.05 -0.09 -0.32 -0.05 9 6 0.01 0.00 -0.02 0.01 -0.06 0.03 0.01 -0.06 0.03 10 1 -0.10 -0.26 -0.01 0.09 0.32 0.05 0.09 0.32 0.05 11 1 0.06 -0.19 0.30 -0.07 0.15 -0.32 -0.05 0.15 -0.33 12 6 0.00 0.09 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.02 13 1 0.00 -0.26 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.03 14 6 -0.01 0.00 0.02 0.01 0.06 0.03 0.01 0.06 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 -0.26 0.01 0.09 -0.32 0.05 0.09 -0.32 0.05 31 32 33 A A A Frequencies -- 1556.6120 1609.3494 3127.1815 Red. masses -- 1.6034 2.9031 1.0584 Frc consts -- 2.2891 4.4301 6.0984 IR Inten -- 0.0016 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 -0.11 0.34 -0.04 -0.04 0.31 -0.07 0.05 0.02 0.34 3 1 -0.01 0.07 0.29 0.03 0.01 0.22 -0.11 0.30 -0.16 4 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 5 1 0.00 -0.21 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 6 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 -0.03 0.02 7 1 0.01 0.07 -0.29 -0.03 0.01 -0.22 0.11 0.30 0.16 8 1 0.11 0.34 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 0.11 0.34 0.04 -0.04 -0.31 -0.07 0.05 -0.02 0.34 11 1 0.01 0.07 -0.29 0.03 -0.01 0.22 -0.11 -0.30 -0.16 12 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 13 1 0.00 -0.21 0.00 0.00 0.32 0.00 0.00 0.00 0.00 14 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 0.03 0.02 15 1 -0.01 0.07 0.29 -0.03 -0.01 -0.22 0.11 -0.30 0.16 16 1 -0.11 0.34 -0.04 0.04 -0.31 0.07 -0.05 -0.02 -0.34 34 35 36 A A A Frequencies -- 3128.1293 3131.4034 3131.8530 Red. masses -- 1.0587 1.0574 1.0604 Frc consts -- 6.1037 6.1087 6.1283 IR Inten -- 25.3239 53.0083 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 -0.05 -0.01 -0.29 -0.05 -0.02 -0.35 0.05 0.01 0.28 3 1 0.12 -0.31 0.16 0.11 -0.29 0.15 -0.11 0.29 -0.15 4 6 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 5 1 -0.08 0.00 -0.20 0.00 0.00 0.00 0.11 0.00 0.29 6 6 -0.01 -0.03 0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 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 -0.29 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 -0.05 0.01 -0.29 0.05 -0.02 0.35 -0.05 0.01 -0.28 11 1 0.12 0.31 0.16 -0.11 -0.29 -0.15 0.11 0.29 0.15 12 6 0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 0.02 13 1 -0.08 0.00 -0.20 0.00 0.00 0.00 -0.11 0.00 -0.29 14 6 -0.01 0.03 0.01 0.00 0.03 0.02 0.00 0.03 0.01 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 -0.29 -0.05 -0.02 -0.35 -0.05 -0.01 -0.28 37 38 39 A A A Frequencies -- 3142.6827 3143.9560 3195.4573 Red. masses -- 1.0884 1.0858 1.1148 Frc consts -- 6.3335 6.3234 6.7067 IR Inten -- 21.8138 0.0000 11.1934 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 -0.03 -0.01 -0.19 -0.03 -0.02 -0.23 -0.05 -0.03 -0.34 3 1 0.01 -0.04 0.02 0.03 -0.08 0.04 -0.12 0.30 -0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.01 0.04 0.02 0.03 0.08 0.04 0.12 0.30 0.14 8 1 -0.03 0.01 -0.19 -0.03 0.02 -0.23 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 -0.03 0.01 -0.19 0.03 -0.02 0.23 0.05 -0.03 0.34 11 1 0.01 0.04 0.02 -0.03 -0.08 -0.04 0.12 0.30 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 14 6 0.00 0.01 0.01 0.00 -0.01 -0.02 0.01 -0.02 0.04 15 1 0.01 -0.04 0.02 -0.03 0.08 -0.04 -0.12 0.30 -0.14 16 1 -0.03 -0.01 -0.19 0.03 0.02 0.23 -0.05 -0.03 -0.34 40 41 42 A A A Frequencies -- 3198.7575 3199.6256 3201.8155 Red. masses -- 1.1143 1.1139 1.1120 Frc consts -- 6.7178 6.7186 6.7165 IR Inten -- 0.0000 0.0000 62.0964 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 0.05 0.03 0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 3 1 0.11 -0.30 0.14 0.11 -0.29 0.14 -0.11 0.28 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 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 -0.36 -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 -0.05 0.03 -0.34 0.05 -0.03 0.36 -0.05 0.03 -0.35 11 1 -0.11 -0.30 -0.14 0.11 0.29 0.14 -0.11 -0.28 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 15 1 -0.11 0.30 -0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.13 16 1 -0.05 -0.03 -0.34 -0.05 -0.03 -0.36 -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 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 399.68897 443.25906 733.78798 X 0.99990 0.00000 0.01411 Y 0.00000 1.00000 0.00000 Z -0.01411 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21670 0.19540 0.11804 Rotational constants (GHZ): 4.51536 4.07153 2.45949 1 imaginary frequencies ignored. Zero-point vibrational energy 372881.4 (Joules/Mol) 89.12080 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 281.89 377.84 536.38 557.73 632.04 (Kelvin) 703.20 742.54 1123.83 1138.47 1192.83 1271.99 1353.74 1422.86 1424.10 1440.98 1491.42 1515.95 1519.31 1622.22 1622.69 1669.10 1812.17 1829.65 1865.69 1872.66 2071.03 2119.26 2229.97 2231.37 2239.61 2315.49 4499.31 4500.67 4505.39 4506.03 4521.61 4523.45 4597.54 4602.29 4603.54 4606.69 Zero-point correction= 0.142023 (Hartree/Particle) Thermal correction to Energy= 0.147951 Thermal correction to Enthalpy= 0.148896 Thermal correction to Gibbs Free Energy= 0.113130 Sum of electronic and zero-point Energies= -234.414908 Sum of electronic and thermal Energies= -234.408980 Sum of electronic and thermal Enthalpies= -234.408035 Sum of electronic and thermal Free Energies= -234.443801 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.841 23.290 75.274 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.366 Vibrational 91.063 17.329 9.779 Vibration 1 0.636 1.846 2.171 Vibration 2 0.670 1.741 1.644 Vibration 3 0.744 1.528 1.068 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.385 0.829 Vibration 6 0.845 1.275 0.687 Vibration 7 0.871 1.214 0.619 Q Log10(Q) Ln(Q) Total Bot 0.919923D-52 -52.036249 -119.817890 Total V=0 0.194840D+14 13.289677 30.600613 Vib (Bot) 0.243855D-64 -64.612867 -148.776626 Vib (Bot) 1 0.101929D+01 0.008296 0.019102 Vib (Bot) 2 0.738667D+00 -0.131551 -0.302908 Vib (Bot) 3 0.487414D+00 -0.312102 -0.718641 Vib (Bot) 4 0.463916D+00 -0.333561 -0.768052 Vib (Bot) 5 0.393743D+00 -0.404787 -0.932056 Vib (Bot) 6 0.339617D+00 -0.469010 -1.079936 Vib (Bot) 7 0.313880D+00 -0.503236 -1.158743 Vib (V=0) 0.516486D+01 0.713058 1.641877 Vib (V=0) 1 0.163532D+01 0.213602 0.491836 Vib (V=0) 2 0.139198D+01 0.143633 0.330727 Vib (V=0) 3 0.119826D+01 0.078553 0.180874 Vib (V=0) 4 0.118207D+01 0.072643 0.167266 Vib (V=0) 5 0.113642D+01 0.055540 0.127885 Vib (V=0) 6 0.110443D+01 0.043140 0.099333 Vib (V=0) 7 0.109036D+01 0.037569 0.086505 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129069D+06 5.110822 11.768102 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001549 -0.000028754 0.000017663 2 1 0.000002569 0.000000485 -0.000007010 3 1 -0.000002180 0.000006698 0.000000820 4 6 0.000017897 -0.000000124 -0.000035983 5 1 -0.000003544 0.000000008 0.000010672 6 6 -0.000001759 0.000028892 0.000017693 7 1 -0.000002127 -0.000006662 0.000000829 8 1 0.000002623 -0.000000513 -0.000006977 9 6 0.000001794 -0.000028805 -0.000017705 10 1 -0.000002616 0.000000499 0.000007011 11 1 0.000002114 0.000006678 -0.000000777 12 6 -0.000018023 -0.000000241 0.000036053 13 1 0.000003533 0.000000009 -0.000010674 14 6 0.000001720 0.000029002 -0.000017808 15 1 0.000002167 -0.000006656 -0.000000782 16 1 -0.000002620 -0.000000516 0.000006976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036053 RMS 0.000013319 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025771 RMS 0.000006205 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 --- -0.04060 0.00463 0.00738 0.00934 0.01137 Eigenvalues --- 0.01541 0.02392 0.02546 0.03878 0.04041 Eigenvalues --- 0.04292 0.04575 0.05224 0.05369 0.05469 Eigenvalues --- 0.05721 0.05798 0.05827 0.06036 0.07169 Eigenvalues --- 0.07335 0.07571 0.08818 0.10552 0.11477 Eigenvalues --- 0.13857 0.15115 0.15280 0.34218 0.34784 Eigenvalues --- 0.34927 0.35038 0.35121 0.35210 0.35257 Eigenvalues --- 0.35511 0.35565 0.35667 0.35865 0.41648 Eigenvalues --- 0.45010 0.47018 Eigenvectors required to have negative eigenvalues: R4 R9 R3 R12 R6 1 0.56569 -0.56569 -0.11366 -0.11366 0.11366 R14 D38 D36 D16 D4 1 0.11366 -0.10804 -0.10804 -0.10804 -0.10804 Angle between quadratic step and forces= 64.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003207 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 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R2 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R3 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R4 3.71652 0.00001 0.00000 0.00017 0.00017 3.71668 R5 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R6 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R7 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R8 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R9 3.71651 0.00001 0.00000 0.00017 0.00017 3.71668 R10 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 R11 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R12 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R13 2.06083 -0.00001 0.00000 -0.00004 -0.00004 2.06079 R14 2.65997 0.00003 0.00000 0.00005 0.00005 2.66002 R15 2.05964 -0.00001 0.00000 -0.00002 -0.00002 2.05962 R16 2.05718 -0.00001 0.00000 -0.00002 -0.00002 2.05715 A1 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A2 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A3 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A4 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A5 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A6 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A7 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A8 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A9 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A10 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A11 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A12 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A13 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A14 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A15 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A16 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A17 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A18 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A19 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 A20 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A21 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A22 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A23 2.09310 0.00000 0.00000 0.00000 0.00000 2.09310 A24 2.05320 0.00000 0.00000 0.00002 0.00002 2.05322 A25 1.80934 0.00000 0.00000 -0.00003 -0.00003 1.80931 A26 1.78713 0.00000 0.00000 -0.00001 -0.00001 1.78712 A27 1.70621 0.00000 0.00000 -0.00001 -0.00001 1.70620 A28 2.06377 0.00000 0.00000 -0.00001 -0.00001 2.06376 A29 2.05885 0.00000 0.00000 0.00001 0.00001 2.05886 A30 1.96301 0.00000 0.00000 0.00003 0.00003 1.96304 D1 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D2 -0.72452 0.00000 0.00000 0.00007 0.00007 -0.72444 D3 0.39509 0.00000 0.00000 -0.00008 -0.00008 0.39501 D4 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D5 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D6 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D7 -2.99034 0.00000 0.00000 -0.00002 -0.00002 -2.99036 D8 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98067 D9 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D10 -0.98067 0.00000 0.00000 0.00001 0.00001 -0.98067 D11 1.02899 0.00000 0.00000 0.00003 0.00003 1.02903 D12 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D13 1.17501 0.00000 0.00000 -0.00002 -0.00002 1.17499 D14 -3.09851 0.00000 0.00000 0.00001 0.00001 -3.09850 D15 -0.94282 0.00000 0.00000 -0.00002 -0.00002 -0.94284 D16 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D17 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72444 D18 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D19 -0.39509 0.00000 0.00000 0.00007 0.00007 -0.39501 D20 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 D21 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D22 0.94282 0.00000 0.00000 0.00002 0.00002 0.94284 D23 3.09851 0.00000 0.00000 -0.00001 -0.00001 3.09850 D24 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D25 3.09851 0.00000 0.00000 0.00000 0.00000 3.09850 D26 -1.02899 0.00000 0.00000 -0.00003 -0.00003 -1.02903 D27 0.98067 0.00000 0.00000 0.00000 0.00000 0.98067 D28 -1.17501 0.00000 0.00000 0.00002 0.00002 -1.17499 D29 0.98067 0.00000 0.00000 0.00000 0.00000 0.98067 D30 2.99034 0.00000 0.00000 0.00002 0.00002 2.99036 D31 -1.56702 0.00000 0.00000 -0.00004 -0.00004 -1.56706 D32 1.13674 0.00000 0.00000 0.00005 0.00005 1.13679 D33 2.85490 0.00000 0.00000 -0.00002 -0.00002 2.85489 D34 -0.72451 0.00000 0.00000 0.00007 0.00007 -0.72444 D35 0.39509 0.00000 0.00000 -0.00008 -0.00008 0.39501 D36 3.09885 0.00000 0.00000 0.00002 0.00002 3.09887 D37 -1.13674 0.00000 0.00000 -0.00005 -0.00005 -1.13679 D38 -3.09885 0.00000 0.00000 -0.00002 -0.00002 -3.09887 D39 0.72452 0.00000 0.00000 -0.00007 -0.00007 0.72444 D40 1.56702 0.00000 0.00000 0.00004 0.00004 1.56706 D41 -0.39509 0.00000 0.00000 0.00008 0.00008 -0.39501 D42 -2.85490 0.00000 0.00000 0.00002 0.00002 -2.85489 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-4.938899D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0886 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,4) 1.4076 -DE/DX = 0.0 ! ! R4 R(1,9) 1.9667 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0905 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4076 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0899 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0886 -DE/DX = 0.0 ! ! R9 R(6,14) 1.9667 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0886 -DE/DX = 0.0 ! ! R11 R(9,11) 1.0899 -DE/DX = 0.0 ! ! R12 R(9,12) 1.4076 -DE/DX = 0.0 ! ! R13 R(12,13) 1.0905 -DE/DX = 0.0 ! ! R14 R(12,14) 1.4076 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0899 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0886 -DE/DX = 0.0 ! ! A1 A(2,1,3) 112.4722 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.9632 -DE/DX = 0.0 ! ! A3 A(2,1,9) 97.7587 -DE/DX = 0.0 ! ! A4 A(3,1,4) 118.2454 -DE/DX = 0.0 ! ! A5 A(3,1,9) 102.3953 -DE/DX = 0.0 ! ! A6 A(4,1,9) 103.6673 -DE/DX = 0.0 ! ! A7 A(1,4,5) 117.6399 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.9257 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.64 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.2453 -DE/DX = 0.0 ! ! A11 A(4,6,8) 117.9632 -DE/DX = 0.0 ! ! A12 A(4,6,14) 103.6674 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4722 -DE/DX = 0.0 ! ! A14 A(7,6,14) 102.3953 -DE/DX = 0.0 ! ! A15 A(8,6,14) 97.7586 -DE/DX = 0.0 ! ! A16 A(1,9,10) 97.7586 -DE/DX = 0.0 ! ! A17 A(1,9,11) 102.3953 -DE/DX = 0.0 ! ! A18 A(1,9,12) 103.6673 -DE/DX = 0.0 ! ! A19 A(10,9,11) 112.4722 -DE/DX = 0.0 ! ! A20 A(10,9,12) 117.9632 -DE/DX = 0.0 ! ! A21 A(11,9,12) 118.2454 -DE/DX = 0.0 ! ! A22 A(9,12,13) 117.64 -DE/DX = 0.0 ! ! A23 A(9,12,14) 119.9257 -DE/DX = 0.0 ! ! A24 A(13,12,14) 117.64 -DE/DX = 0.0 ! ! A25 A(6,14,12) 103.6674 -DE/DX = 0.0 ! ! A26 A(6,14,15) 102.3953 -DE/DX = 0.0 ! ! A27 A(6,14,16) 97.7586 -DE/DX = 0.0 ! ! A28 A(12,14,15) 118.2454 -DE/DX = 0.0 ! ! A29 A(12,14,16) 117.9632 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.4722 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 163.5739 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -41.5117 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 22.6368 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.5512 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -89.7839 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) 65.1305 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) -171.3339 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) -56.1885 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) 67.3231 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -56.1885 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 58.9569 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) -177.5314 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 67.3232 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -177.5314 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) -54.0198 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -177.5512 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 41.5118 -DE/DX = 0.0 ! ! D18 D(1,4,6,14) -65.1305 -DE/DX = 0.0 ! ! D19 D(5,4,6,7) -22.6368 -DE/DX = 0.0 ! ! D20 D(5,4,6,8) -163.5738 -DE/DX = 0.0 ! ! D21 D(5,4,6,14) 89.7839 -DE/DX = 0.0 ! ! D22 D(4,6,14,12) 54.0197 -DE/DX = 0.0 ! ! D23 D(4,6,14,15) 177.5313 -DE/DX = 0.0 ! ! D24 D(4,6,14,16) -67.3233 -DE/DX = 0.0 ! ! D25 D(7,6,14,12) 177.5313 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) -58.957 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.1884 -DE/DX = 0.0 ! ! D28 D(8,6,14,12) -67.3233 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.1884 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) 171.3338 -DE/DX = 0.0 ! ! D31 D(1,9,12,13) -89.7839 -DE/DX = 0.0 ! ! D32 D(1,9,12,14) 65.1306 -DE/DX = 0.0 ! ! D33 D(10,9,12,13) 163.5739 -DE/DX = 0.0 ! ! D34 D(10,9,12,14) -41.5116 -DE/DX = 0.0 ! ! D35 D(11,9,12,13) 22.6368 -DE/DX = 0.0 ! ! D36 D(11,9,12,14) 177.5512 -DE/DX = 0.0 ! ! D37 D(9,12,14,6) -65.1306 -DE/DX = 0.0 ! ! D38 D(9,12,14,15) -177.5513 -DE/DX = 0.0 ! ! D39 D(9,12,14,16) 41.5117 -DE/DX = 0.0 ! ! D40 D(13,12,14,6) 89.7839 -DE/DX = 0.0 ! ! D41 D(13,12,14,15) -22.6368 -DE/DX = 0.0 ! ! D42 D(13,12,14,16) -163.5739 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RB3LYP|6-31G(d)|C6H10|AM5713|29-Ja n-2016|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G (d) Freq||ChairTS_guess_Opt_FreqtoTSBerny_DFT||0,1|C,0.9538467495,-1.2 170394437,0.2467140629|H,0.8264076165,-1.2987246553,1.3247497452|H,1.3 132081775,-2.1431723812,-0.2016689509|C,1.4297004745,0.0022686178,-0.2 711469613|H,1.8140272033,0.0028658892,-1.2917224821|C,0.9499800956,1.2 200730576,0.2466844611|H,1.3064006142,2.1473305302,-0.2017216799|H,0.8 222827545,1.3013803296,1.3247181265|C,-0.9499502307,-1.2200655179,-0.2 466811725|H,-0.8222519205,-1.3013711554,-1.3247148885|H,-1.3063707927, -2.1473237474,0.2017232397|C,-1.4296699368,-0.0022614412,0.2711514912| H,-1.8139963856,-0.0028595884,1.2917270876|C,-0.9538165453,1.217046591 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Job cpu time: 0 days 0 hours 3 minutes 2.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 29 12:39:01 2016.