Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3464. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\g activation energy\c hair frozen coordinate 6-31G.chk Default route: MaxDisk=10GB --------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivity --------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44821 -0.00665 -0.30965 H -1.80829 -0.00104 -1.32358 C -1.07015 1.21254 0.2534 H -1.37207 2.13041 -0.2161 H -0.92268 1.2766 1.31473 C -1.11047 -1.20547 0.25258 H -0.89865 -1.27413 1.30127 H -1.37493 -2.12921 -0.22676 C 1.44817 -0.00719 0.30957 H 1.80811 -0.00164 1.32356 C 1.11008 -1.20585 -0.25257 H 1.37442 -2.12962 0.22672 H 0.89686 -1.27442 -1.30088 C 1.07068 1.21212 -0.25344 H 0.92388 1.27635 -1.31482 H 1.37274 2.12971 0.21653 Add virtual bond connecting atoms C11 and C6 Dist= 4.30D+00. Add virtual bond connecting atoms C14 and C3 Dist= 4.16D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3951 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3665 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0743 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0734 calculate D2E/DX2 analytically ! ! R6 R(3,14) 2.2 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0721 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0738 calculate D2E/DX2 analytically ! ! R9 R(6,11) 2.2773 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3664 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.3951 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0737 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.072 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.8031 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.3586 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 122.2515 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.6117 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 119.2359 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 99.82 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 114.8174 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 99.9602 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 95.4002 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 120.4957 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 120.6752 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 98.6199 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 115.4827 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 91.3933 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 98.1052 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 118.3584 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.7963 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 122.2579 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 98.6187 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 98.1163 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 91.3175 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 120.6734 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 120.5072 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 115.4965 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 99.8172 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 95.4345 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 99.9429 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 119.2328 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 119.5971 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.829 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 15.5676 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 166.1855 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -91.9069 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) -179.0416 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -28.4237 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 73.4839 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -170.1969 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -11.7795 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 93.0368 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 24.4898 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.0929 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -72.2765 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -55.0159 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 65.9359 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.6461 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.6681 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.7163 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 59.7017 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 65.9309 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -173.1173 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.6993 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.933 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.8078 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -66.2027 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -66.2056 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.6693 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 172.6588 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.8071 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -59.318 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.6715 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 93.0283 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -11.8 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -170.2932 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -72.2816 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.1099 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 24.3969 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -91.9003 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 166.1542 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 15.5462 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 73.488 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -28.4575 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) -179.0655 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 -1.448205 -0.006649 -0.309647 2 1 0 -1.808285 -0.001038 -1.323582 3 6 0 -1.070145 1.212538 0.253399 4 1 0 -1.372069 2.130414 -0.216103 5 1 0 -0.922680 1.276598 1.314731 6 6 0 -1.110468 -1.205471 0.252576 7 1 0 -0.898646 -1.274126 1.301273 8 1 0 -1.374933 -2.129214 -0.226762 9 6 0 1.448166 -0.007186 0.309572 10 1 0 1.808107 -0.001637 1.323563 11 6 0 1.110077 -1.205853 -0.252574 12 1 0 1.374420 -2.129616 0.226717 13 1 0 0.896864 -1.274422 -1.300877 14 6 0 1.070675 1.212118 -0.253437 15 1 0 0.923878 1.276351 -1.314821 16 1 0 1.372740 2.129709 0.216533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075989 0.000000 3 C 1.395123 2.122377 0.000000 4 H 2.140464 2.441287 1.074283 0.000000 5 H 2.135767 3.062244 1.073441 1.809531 0.000000 6 C 1.366505 2.102827 2.418346 3.378790 2.706308 7 H 2.122163 3.055824 2.703877 3.757320 2.550872 8 H 2.125446 2.433093 3.389802 4.259643 3.765672 9 C 2.961824 3.643035 2.798710 3.577624 2.877387 10 H 3.642935 4.481704 3.302092 4.126709 3.015155 11 C 2.825979 3.333988 3.295147 4.158492 3.570869 12 H 3.572378 4.130845 4.140846 5.087940 4.250027 13 H 2.844141 2.989959 3.531270 4.232930 4.081647 14 C 2.798806 3.302328 2.199999 2.609916 2.537080 15 H 2.878062 3.016043 2.537620 2.684767 3.213147 16 H 3.577517 4.126858 2.609646 2.778696 2.683802 6 7 8 9 10 6 C 0.000000 7 H 1.072076 0.000000 8 H 1.073782 1.814640 0.000000 9 C 2.825906 2.845370 3.572191 0.000000 10 H 3.333813 2.991026 4.130598 1.075995 0.000000 11 C 2.277278 2.540486 2.651139 1.366424 2.102758 12 H 2.651297 2.655816 2.786500 2.125326 2.432992 13 H 2.539164 3.161493 2.654328 2.122113 3.055819 14 C 3.295174 3.532245 4.140799 1.395056 2.122248 15 H 3.571377 4.082949 4.250445 2.135650 3.062056 16 H 4.158251 4.233432 5.087696 2.140249 2.440839 11 12 13 14 15 11 C 0.000000 12 H 1.073748 0.000000 13 H 1.071960 1.814651 0.000000 14 C 2.418292 3.389689 2.703742 0.000000 15 H 2.706358 3.765626 2.550954 1.073411 0.000000 16 H 3.378613 4.259337 3.757272 1.074285 1.809624 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.448205 -0.006649 -0.309647 2 1 0 -1.808285 -0.001038 -1.323582 3 6 0 -1.070145 1.212538 0.253399 4 1 0 -1.372069 2.130414 -0.216103 5 1 0 -0.922680 1.276598 1.314731 6 6 0 -1.110468 -1.205471 0.252576 7 1 0 -0.898646 -1.274126 1.301273 8 1 0 -1.374933 -2.129214 -0.226762 9 6 0 1.448166 -0.007186 0.309572 10 1 0 1.808107 -0.001637 1.323563 11 6 0 1.110077 -1.205853 -0.252574 12 1 0 1.374420 -2.129616 0.226717 13 1 0 0.896864 -1.274422 -1.300877 14 6 0 1.070675 1.212118 -0.253437 15 1 0 0.923878 1.276351 -1.314821 16 1 0 1.372740 2.129709 0.216533 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5534286 3.5854073 2.2974483 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 226.8017380498 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= 4.20D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.551254902 A.U. after 14 cycles NFock= 14 Conv=0.32D-08 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.58D-01 2.44D-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= 3.53D-02 8.26D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 2.18D-04 3.36D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 2.58D-07 1.08D-04. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.96D-10 3.26D-06. 22 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 1.59D-13 7.87D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-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 -- -10.18250 -10.18248 -10.17747 -10.17746 -10.16866 Alpha occ. eigenvalues -- -10.16864 -0.80004 -0.76208 -0.68583 -0.64162 Alpha occ. eigenvalues -- -0.55217 -0.54590 -0.47309 -0.46012 -0.43213 Alpha occ. eigenvalues -- -0.41217 -0.37464 -0.36125 -0.35539 -0.35189 Alpha occ. eigenvalues -- -0.33960 -0.22210 -0.21988 Alpha virt. eigenvalues -- 0.00472 0.02422 0.10911 0.11455 0.12548 Alpha virt. eigenvalues -- 0.13704 0.15177 0.15760 0.19379 0.19451 Alpha virt. eigenvalues -- 0.20514 0.20625 0.22855 0.31887 0.32064 Alpha virt. eigenvalues -- 0.37332 0.37487 0.49980 0.50598 0.51169 Alpha virt. eigenvalues -- 0.51774 0.56314 0.57825 0.60476 0.64620 Alpha virt. eigenvalues -- 0.64719 0.66559 0.66823 0.67863 0.72228 Alpha virt. eigenvalues -- 0.78959 0.82845 0.83841 0.86328 0.87492 Alpha virt. eigenvalues -- 0.87673 0.88519 0.90725 0.94467 0.96100 Alpha virt. eigenvalues -- 0.97282 0.98495 0.99399 1.09070 1.11226 Alpha virt. eigenvalues -- 1.17355 1.19711 1.21195 1.36033 1.39230 Alpha virt. eigenvalues -- 1.40376 1.50696 1.54617 1.54850 1.69427 Alpha virt. eigenvalues -- 1.71781 1.76578 1.78365 1.82110 1.87718 Alpha virt. eigenvalues -- 1.99188 1.99796 2.03021 2.03913 2.06897 Alpha virt. eigenvalues -- 2.10532 2.15169 2.23613 2.26775 2.28544 Alpha virt. eigenvalues -- 2.30389 2.31095 2.33971 2.52940 2.56217 Alpha virt. eigenvalues -- 2.57730 2.58704 2.77908 2.82786 2.90636 Alpha virt. eigenvalues -- 2.92917 4.16927 4.27445 4.28217 4.38609 Alpha virt. eigenvalues -- 4.40794 4.49200 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.713603 0.377260 0.550442 -0.027438 -0.034339 0.593323 2 H 0.377260 0.619416 -0.055630 -0.007033 0.005927 -0.055078 3 C 0.550442 -0.055630 5.082200 0.363588 0.373791 -0.044730 4 H -0.027438 -0.007033 0.363588 0.570871 -0.042551 0.005473 5 H -0.034339 0.005927 0.373791 -0.042551 0.567386 -0.009936 6 C 0.593323 -0.055078 -0.044730 0.005473 -0.009936 5.071962 7 H -0.034433 0.006196 -0.010616 -0.000019 0.005672 0.375069 8 H -0.027504 -0.007747 0.005633 -0.000229 -0.000044 0.364373 9 C -0.031504 -0.000132 -0.024581 0.001014 -0.003360 -0.022936 10 H -0.000132 0.000020 -0.000580 -0.000027 0.001071 -0.000848 11 C -0.022949 -0.000845 -0.019205 0.000400 -0.000011 0.091214 12 H 0.000864 -0.000020 0.000347 -0.000001 -0.000024 -0.003650 13 H -0.003364 0.001075 -0.000031 -0.000029 0.000068 -0.009983 14 C -0.024583 -0.000585 0.134351 -0.006812 -0.012111 -0.019216 15 H -0.003358 0.001069 -0.012085 -0.001069 0.001279 -0.000011 16 H 0.001015 -0.000027 -0.006814 -0.000218 -0.001071 0.000400 7 8 9 10 11 12 1 C -0.034433 -0.027504 -0.031504 -0.000132 -0.022949 0.000864 2 H 0.006196 -0.007747 -0.000132 0.000020 -0.000845 -0.000020 3 C -0.010616 0.005633 -0.024581 -0.000580 -0.019205 0.000347 4 H -0.000019 -0.000229 0.001014 -0.000027 0.000400 -0.000001 5 H 0.005672 -0.000044 -0.003360 0.001071 -0.000011 -0.000024 6 C 0.375069 0.364373 -0.022936 -0.000848 0.091214 -0.003650 7 H 0.566946 -0.043830 -0.003364 0.001073 -0.009960 -0.001083 8 H -0.043830 0.570542 0.000865 -0.000020 -0.003661 -0.000292 9 C -0.003364 0.000865 4.713469 0.377258 0.593390 -0.027493 10 H 0.001073 -0.000020 0.377258 0.619443 -0.055068 -0.007748 11 C -0.009960 -0.003661 0.593390 -0.055068 5.071788 0.364380 12 H -0.001083 -0.000292 -0.027493 -0.007748 0.364380 0.570500 13 H 0.001136 -0.001087 -0.034444 0.006198 0.375075 -0.043826 14 C -0.000032 0.000348 0.550450 -0.055648 -0.044732 0.005635 15 H 0.000068 -0.000024 -0.034336 0.005929 -0.009945 -0.000044 16 H -0.000029 -0.000001 -0.027449 -0.007042 0.005476 -0.000229 13 14 15 16 1 C -0.003364 -0.024583 -0.003358 0.001015 2 H 0.001075 -0.000585 0.001069 -0.000027 3 C -0.000031 0.134351 -0.012085 -0.006814 4 H -0.000029 -0.006812 -0.001069 -0.000218 5 H 0.000068 -0.012111 0.001279 -0.001071 6 C -0.009983 -0.019216 -0.000011 0.000400 7 H 0.001136 -0.000032 0.000068 -0.000029 8 H -0.001087 0.000348 -0.000024 -0.000001 9 C -0.034444 0.550450 -0.034336 -0.027449 10 H 0.006198 -0.055648 0.005929 -0.007042 11 C 0.375075 -0.044732 -0.009945 0.005476 12 H -0.043826 0.005635 -0.000044 -0.000229 13 H 0.566932 -0.010614 0.005672 -0.000019 14 C -0.010614 5.082279 0.373802 0.363587 15 H 0.005672 0.373802 0.567340 -0.042539 16 H -0.000019 0.363587 -0.042539 0.570888 Mulliken charges: 1 1 C -0.026903 2 H 0.116136 3 C -0.336081 4 H 0.144080 5 H 0.148251 6 C -0.335425 7 H 0.147207 8 H 0.142677 9 C -0.026849 10 H 0.116124 11 C -0.335348 12 H 0.142683 13 H 0.147241 14 C -0.336119 15 H 0.148253 16 H 0.144072 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.089233 3 C -0.043750 6 C -0.045541 9 C 0.089275 11 C -0.045424 14 C -0.043794 APT charges: 1 1 C -0.450049 2 H 0.421234 3 C -0.862693 4 H 0.505364 5 H 0.364499 6 C -0.830094 7 H 0.351755 8 H 0.499930 9 C -0.450022 10 H 0.421135 11 C -0.829599 12 H 0.499987 13 H 0.351371 14 C -0.862684 15 H 0.364641 16 H 0.505226 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.028814 3 C 0.007169 6 C 0.021591 9 C -0.028887 11 C 0.021758 14 C 0.007183 Electronic spatial extent (au): = 598.6532 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0189 Z= 0.0001 Tot= 0.0189 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7575 YY= -35.5378 ZZ= -35.9117 XY= 0.0011 XZ= 1.6930 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.0218 YY= 2.1979 ZZ= 1.8240 XY= 0.0011 XZ= 1.6930 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0008 YYY= -0.3778 ZZZ= 0.0004 XYY= -0.0008 XXY= 0.5198 XXZ= 0.0009 XZZ= -0.0008 YZZ= -0.0039 YYZ= 0.0011 XYZ= -0.1619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -428.8627 YYYY= -312.8318 ZZZZ= -91.6969 XXXY= 0.0043 XXXZ= 11.2466 YYYX= -0.0044 YYYZ= 0.0011 ZZZX= 1.5342 ZZZY= -0.0019 XXYY= -117.0718 XXZZ= -79.4500 YYZZ= -69.3174 XXYZ= -0.0052 YYXZ= 3.7911 ZZXY= 0.0057 N-N= 2.268017380498D+02 E-N=-9.959540754360D+02 KE= 2.324428407779D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 127.853 0.004 133.953 3.954 0.001 78.954 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 -0.005950363 0.007774338 0.002586986 2 1 -0.002541442 0.000023450 -0.009949448 3 6 0.015252062 -0.001167404 -0.007517183 4 1 -0.002831770 0.008211752 -0.003438499 5 1 0.001617937 0.000802020 0.009138904 6 6 0.005453172 -0.006394627 -0.001038006 7 1 0.001440624 -0.000874446 0.009533390 8 1 -0.003176481 -0.008381230 -0.003344302 9 6 0.005983882 0.007781162 -0.002530829 10 1 0.002557668 0.000009343 0.009940399 11 6 -0.005526052 -0.006421003 0.001110677 12 1 0.003170671 -0.008409324 0.003342569 13 1 -0.001389181 -0.000881571 -0.009620419 14 6 -0.015255850 -0.001115044 0.007525825 15 1 -0.001642163 0.000821674 -0.009155056 16 1 0.002837285 0.008220912 0.003414992 ------------------------------------------------------------------- Cartesian Forces: Max 0.015255850 RMS 0.006229821 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.017072462 RMS 0.004529219 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 --- -0.03259 0.00403 0.00692 0.01017 0.01297 Eigenvalues --- 0.01505 0.02231 0.02448 0.03115 0.03160 Eigenvalues --- 0.03533 0.03553 0.04267 0.04567 0.04946 Eigenvalues --- 0.05366 0.05407 0.05523 0.05593 0.05700 Eigenvalues --- 0.05883 0.06454 0.06699 0.09874 0.12388 Eigenvalues --- 0.12679 0.13042 0.14553 0.37885 0.37969 Eigenvalues --- 0.38136 0.38694 0.38730 0.38936 0.38947 Eigenvalues --- 0.39033 0.39298 0.39377 0.39543 0.45295 Eigenvalues --- 0.52218 0.55409 Eigenvectors required to have negative eigenvalues: R6 R9 A25 A6 D4 1 0.64448 -0.52755 -0.10862 -0.10850 -0.10818 D42 D1 D39 D38 D2 1 -0.10818 -0.10760 -0.10754 0.10380 0.10374 RFO step: Lambda0=1.388874293D-03 Lambda=-7.52300192D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.711 Iteration 1 RMS(Cart)= 0.02227083 RMS(Int)= 0.00566263 Iteration 2 RMS(Cart)= 0.00761386 RMS(Int)= 0.00065530 Iteration 3 RMS(Cart)= 0.00001246 RMS(Int)= 0.00065526 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065526 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.01023 0.00000 0.01836 0.01836 2.05169 R2 2.63640 0.00880 0.00000 -0.00077 -0.00077 2.63563 R3 2.58232 0.01701 0.00000 0.03993 0.03993 2.62225 R4 2.03010 0.00932 0.00000 0.01727 0.01727 2.04737 R5 2.02851 0.00931 0.00000 0.01660 0.01660 2.04511 R6 4.15740 -0.01064 0.00000 -0.08989 -0.08966 4.06774 R7 2.02593 0.00967 0.00000 0.01798 0.01798 2.04391 R8 2.02915 0.00949 0.00000 0.01772 0.01772 2.04687 R9 4.30343 0.00070 0.00000 -0.25412 -0.25435 4.04908 R10 2.03334 0.01022 0.00000 0.01835 0.01835 2.05169 R11 2.58217 0.01707 0.00000 0.04001 0.04001 2.62217 R12 2.63627 0.00887 0.00000 -0.00068 -0.00068 2.63559 R13 2.02909 0.00951 0.00000 0.01775 0.01775 2.04684 R14 2.02571 0.00974 0.00000 0.01812 0.01812 2.04383 R15 2.02845 0.00933 0.00000 0.01664 0.01664 2.04509 R16 2.03010 0.00931 0.00000 0.01727 0.01727 2.04737 A1 2.05605 -0.00030 0.00000 0.00202 0.00169 2.05774 A2 2.06575 -0.00034 0.00000 -0.00537 -0.00558 2.06017 A3 2.13369 0.00050 0.00000 -0.00894 -0.00981 2.12388 A4 2.08762 -0.00001 0.00000 0.00157 0.00155 2.08917 A5 2.08106 -0.00019 0.00000 0.00061 0.00046 2.08152 A6 1.74219 0.00198 0.00000 0.01075 0.01109 1.75328 A7 2.00394 -0.00009 0.00000 -0.00656 -0.00649 1.99745 A8 1.74464 -0.00029 0.00000 0.00966 0.00935 1.75399 A9 1.66505 -0.00121 0.00000 -0.01237 -0.01236 1.65268 A10 2.10305 -0.00038 0.00000 -0.01447 -0.01705 2.08600 A11 2.10618 0.00062 0.00000 -0.01128 -0.01320 2.09298 A12 1.72124 -0.00131 0.00000 0.03745 0.03743 1.75867 A13 2.01555 -0.00040 0.00000 -0.01402 -0.01626 1.99930 A14 1.59511 0.00047 0.00000 0.04450 0.04476 1.63987 A15 1.71226 0.00128 0.00000 0.02747 0.02776 1.74002 A16 2.06574 -0.00034 0.00000 -0.00536 -0.00557 2.06017 A17 2.05593 -0.00028 0.00000 0.00209 0.00175 2.05768 A18 2.13380 0.00048 0.00000 -0.00902 -0.00989 2.12392 A19 1.72122 -0.00132 0.00000 0.03744 0.03742 1.75864 A20 1.71245 0.00128 0.00000 0.02733 0.02761 1.74007 A21 1.59379 0.00053 0.00000 0.04539 0.04565 1.63944 A22 2.10615 0.00064 0.00000 -0.01118 -0.01312 2.09303 A23 2.10325 -0.00040 0.00000 -0.01460 -0.01722 2.08602 A24 2.01579 -0.00041 0.00000 -0.01411 -0.01638 1.99941 A25 1.74214 0.00196 0.00000 0.01073 0.01106 1.75320 A26 1.66565 -0.00122 0.00000 -0.01268 -0.01268 1.65297 A27 1.74433 -0.00028 0.00000 0.00980 0.00949 1.75382 A28 2.08101 -0.00018 0.00000 0.00066 0.00052 2.08152 A29 2.08736 0.00001 0.00000 0.00173 0.00170 2.08907 A30 2.00414 -0.00010 0.00000 -0.00668 -0.00661 1.99753 D1 0.27171 0.00080 0.00000 0.02072 0.02087 0.29257 D2 2.90048 0.00015 0.00000 0.00942 0.00944 2.90993 D3 -1.60408 -0.00013 0.00000 0.00151 0.00169 -1.60239 D4 -3.12486 0.00011 0.00000 -0.03551 -0.03537 3.12295 D5 -0.49609 -0.00054 0.00000 -0.04680 -0.04680 -0.54289 D6 1.28254 -0.00082 0.00000 -0.05471 -0.05455 1.22798 D7 -2.97050 -0.00019 0.00000 0.04943 0.04889 -2.92161 D8 -0.20559 -0.00075 0.00000 -0.07685 -0.07618 -0.28178 D9 1.62380 0.00013 0.00000 -0.02282 -0.02253 1.60127 D10 0.42743 0.00050 0.00000 0.10492 0.10419 0.53162 D11 -3.09085 -0.00007 0.00000 -0.02135 -0.02088 -3.11173 D12 -1.26146 0.00082 0.00000 0.03268 0.03277 -1.22869 D13 -0.96021 0.00046 0.00000 0.00748 0.00784 -0.95237 D14 1.15080 0.00038 0.00000 0.00719 0.00739 1.15819 D15 -3.10051 -0.00008 0.00000 -0.00089 -0.00076 -3.10127 D16 -3.10089 -0.00007 0.00000 -0.00070 -0.00056 -3.10146 D17 -0.98989 -0.00016 0.00000 -0.00099 -0.00101 -0.99090 D18 1.04199 -0.00062 0.00000 -0.00907 -0.00916 1.03283 D19 1.15071 0.00037 0.00000 0.00722 0.00742 1.15813 D20 -3.02147 0.00029 0.00000 0.00693 0.00697 -3.01450 D21 -0.98959 -0.00017 0.00000 -0.00115 -0.00118 -0.99077 D22 0.95876 -0.00097 0.00000 -0.00432 -0.00415 0.95461 D23 3.10333 -0.00031 0.00000 0.00146 0.00157 3.10490 D24 -1.15545 -0.00051 0.00000 -0.00255 -0.00268 -1.15813 D25 -1.15551 -0.00052 0.00000 -0.00261 -0.00272 -1.15822 D26 0.98907 0.00014 0.00000 0.00316 0.00300 0.99206 D27 3.01346 -0.00006 0.00000 -0.00085 -0.00125 3.01221 D28 3.10332 -0.00032 0.00000 0.00139 0.00152 3.10484 D29 -1.03530 0.00035 0.00000 0.00717 0.00724 -1.02806 D30 0.98910 0.00014 0.00000 0.00316 0.00299 0.99209 D31 1.62365 0.00013 0.00000 -0.02288 -0.02259 1.60106 D32 -0.20595 -0.00075 0.00000 -0.07676 -0.07609 -0.28204 D33 -2.97218 -0.00014 0.00000 0.05039 0.04985 -2.92233 D34 -1.26155 0.00082 0.00000 0.03263 0.03273 -1.22882 D35 -3.09115 -0.00006 0.00000 -0.02124 -0.02077 -3.11192 D36 0.42581 0.00054 0.00000 0.10590 0.10516 0.53097 D37 -1.60396 -0.00014 0.00000 0.00157 0.00174 -1.60222 D38 2.89994 0.00017 0.00000 0.00985 0.00987 2.90981 D39 0.27133 0.00080 0.00000 0.02097 0.02113 0.29246 D40 1.28261 -0.00083 0.00000 -0.05467 -0.05452 1.22809 D41 -0.49668 -0.00052 0.00000 -0.04639 -0.04639 -0.54307 D42 -3.12528 0.00012 0.00000 -0.03527 -0.03514 3.12277 Item Value Threshold Converged? Maximum Force 0.017072 0.000450 NO RMS Force 0.004529 0.000300 NO Maximum Displacement 0.125116 0.001800 NO RMS Displacement 0.027170 0.001200 NO Predicted change in Energy=-3.270716D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.436994 -0.002090 -0.312278 2 1 0 -1.799446 -0.001536 -1.335697 3 6 0 -1.048216 1.216807 0.243034 4 1 0 -1.359049 2.143292 -0.224743 5 1 0 -0.891376 1.285249 1.311644 6 6 0 -1.044369 -1.213023 0.239999 7 1 0 -0.875952 -1.282860 1.306113 8 1 0 -1.339933 -2.142659 -0.230799 9 6 0 1.436914 -0.002676 0.312330 10 1 0 1.799170 -0.002231 1.335820 11 6 0 1.043868 -1.213428 -0.239950 12 1 0 1.339103 -2.143190 0.230768 13 1 0 0.874971 -1.283096 -1.305956 14 6 0 1.048741 1.216371 -0.243024 15 1 0 0.892236 1.284921 -1.311665 16 1 0 1.359830 2.142665 0.224963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085706 0.000000 3 C 1.394715 2.130985 0.000000 4 H 2.148581 2.455291 1.083423 0.000000 5 H 2.142910 3.080392 1.082224 1.820835 0.000000 6 C 1.387633 2.126184 2.429836 3.402919 2.722718 7 H 2.138768 3.077952 2.721791 3.783572 2.568161 8 H 2.144317 2.452826 3.405236 4.285998 3.785616 9 C 2.941000 3.631806 2.769082 3.565254 2.842237 10 H 3.631664 4.481857 3.284485 4.124679 2.982822 11 C 2.761747 3.279295 3.242859 4.128173 3.520795 12 H 3.547665 4.109864 4.121774 5.085415 4.230546 13 H 2.823748 2.965769 3.513906 4.230839 4.070406 14 C 2.769174 3.284723 2.152553 2.580111 2.487125 15 H 2.842619 2.983404 2.487385 2.643196 3.172227 16 H 3.565224 4.124837 2.579966 2.755819 2.642719 6 7 8 9 10 6 C 0.000000 7 H 1.081591 0.000000 8 H 1.083158 1.821162 0.000000 9 C 2.761691 2.824150 3.547590 0.000000 10 H 3.279109 2.966002 4.109708 1.085708 0.000000 11 C 2.142682 2.465936 2.558528 1.387594 2.126154 12 H 2.558561 2.608257 2.718507 2.144299 2.452857 13 H 2.465513 3.144620 2.607798 2.138715 3.077944 14 C 3.242897 3.514317 4.121772 1.394695 2.130935 15 H 3.521055 4.070964 4.230740 2.142882 3.080336 16 H 4.128079 4.231054 5.085316 2.148502 2.455117 11 12 13 14 15 11 C 0.000000 12 H 1.083142 0.000000 13 H 1.081549 1.821181 0.000000 14 C 2.429806 3.405208 2.721646 0.000000 15 H 2.722740 3.785596 2.568082 1.082214 0.000000 16 H 3.402841 4.285908 3.783469 1.083424 1.820877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441018 -0.002423 -0.293090 2 1 0 -1.817102 -0.001881 -1.311577 3 6 0 -1.044918 1.216489 0.256991 4 1 0 -1.362012 2.142962 -0.206589 5 1 0 -0.873828 1.284931 1.323412 6 6 0 -1.040998 -1.213342 0.253889 7 1 0 -0.858359 -1.283176 1.317659 8 1 0 -1.342778 -2.142988 -0.212927 9 6 0 1.440973 -0.002879 0.293094 10 1 0 1.816861 -0.002422 1.311656 11 6 0 1.040645 -1.213645 -0.253898 12 1 0 1.342182 -2.143396 0.212831 13 1 0 0.857534 -1.283315 -1.317554 14 6 0 1.045363 1.216154 -0.257021 15 1 0 0.874601 1.284703 -1.323477 16 1 0 1.362628 2.142459 0.206777 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5179777 3.7443426 2.3492141 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 227.7071215331 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= 4.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\g activation energy\chair frozen coordinate 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 -0.000003 -0.006056 -0.000018 Ang= -0.69 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.554696161 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0098 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 -0.004808271 0.004259857 0.001384947 2 1 -0.000529487 0.000017908 -0.003306573 3 6 0.006640898 -0.000784527 -0.003399442 4 1 -0.001033753 0.002664626 -0.000977845 5 1 0.000192558 0.000417862 0.002960269 6 6 0.007152428 -0.003324979 -0.001239176 7 1 -0.000535080 -0.000469566 0.003431054 8 1 -0.001626018 -0.002783705 -0.000781689 9 6 0.004824077 0.004265850 -0.001365217 10 1 0.000537227 0.000012465 0.003302969 11 6 -0.007188053 -0.003328780 0.001258945 12 1 0.001623850 -0.002793746 0.000782888 13 1 0.000559073 -0.000476694 -0.003462069 14 6 -0.006643099 -0.000768292 0.003409092 15 1 -0.000203491 0.000423460 -0.002965037 16 1 0.001037139 0.002668262 0.000966885 ------------------------------------------------------------------- Cartesian Forces: Max 0.007188053 RMS 0.003002545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007362683 RMS 0.001696105 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 --- -0.03497 0.00404 0.00722 0.01017 0.01297 Eigenvalues --- 0.01504 0.02230 0.02447 0.03112 0.03157 Eigenvalues --- 0.03528 0.03548 0.04264 0.04565 0.04951 Eigenvalues --- 0.05361 0.05405 0.05531 0.05590 0.05697 Eigenvalues --- 0.05884 0.06445 0.06697 0.09863 0.12363 Eigenvalues --- 0.12672 0.13020 0.14532 0.37804 0.37969 Eigenvalues --- 0.38134 0.38693 0.38729 0.38934 0.38945 Eigenvalues --- 0.39033 0.39293 0.39377 0.39505 0.45290 Eigenvalues --- 0.52215 0.55108 Eigenvectors required to have negative eigenvalues: R6 R9 D4 D42 A25 1 -0.61964 0.55501 0.10893 0.10892 0.10369 A6 A12 A19 D38 D32 1 0.10362 -0.10358 -0.10356 -0.09974 0.09970 RFO step: Lambda0=7.427509098D-06 Lambda=-3.18485570D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.784 Iteration 1 RMS(Cart)= 0.02605517 RMS(Int)= 0.00077216 Iteration 2 RMS(Cart)= 0.00055462 RMS(Int)= 0.00054832 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00054832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05169 0.00330 0.00000 0.00696 0.00696 2.05865 R2 2.63563 0.00269 0.00000 0.00829 0.00832 2.64395 R3 2.62225 0.00734 0.00000 0.02130 0.02128 2.64352 R4 2.04737 0.00300 0.00000 0.00787 0.00787 2.05524 R5 2.04511 0.00297 0.00000 0.00731 0.00731 2.05241 R6 4.06774 -0.00402 0.00000 -0.19241 -0.19233 3.87541 R7 2.04391 0.00332 0.00000 0.00821 0.00821 2.05212 R8 2.04687 0.00318 0.00000 0.00815 0.00815 2.05502 R9 4.04908 -0.00174 0.00000 -0.19854 -0.19862 3.85046 R10 2.05169 0.00330 0.00000 0.00696 0.00696 2.05865 R11 2.62217 0.00736 0.00000 0.02135 0.02132 2.64349 R12 2.63559 0.00271 0.00000 0.00832 0.00835 2.64394 R13 2.04684 0.00319 0.00000 0.00817 0.00817 2.05501 R14 2.04383 0.00335 0.00000 0.00826 0.00826 2.05209 R15 2.04509 0.00298 0.00000 0.00732 0.00732 2.05241 R16 2.04737 0.00300 0.00000 0.00787 0.00787 2.05524 A1 2.05774 -0.00009 0.00000 -0.00009 -0.00046 2.05727 A2 2.06017 -0.00013 0.00000 -0.00272 -0.00306 2.05710 A3 2.12388 0.00005 0.00000 -0.01495 -0.01626 2.10763 A4 2.08917 -0.00012 0.00000 -0.00922 -0.00987 2.07930 A5 2.08152 -0.00004 0.00000 -0.00881 -0.00988 2.07165 A6 1.75328 0.00086 0.00000 0.02876 0.02912 1.78240 A7 1.99745 -0.00010 0.00000 -0.01430 -0.01489 1.98255 A8 1.75399 0.00005 0.00000 0.01569 0.01555 1.76953 A9 1.65268 -0.00043 0.00000 0.01928 0.01933 1.67201 A10 2.08600 -0.00031 0.00000 -0.01438 -0.01619 2.06980 A11 2.09298 0.00013 0.00000 -0.01359 -0.01483 2.07815 A12 1.75867 -0.00029 0.00000 0.02795 0.02819 1.78686 A13 1.99930 -0.00030 0.00000 -0.01654 -0.01819 1.98110 A14 1.63987 0.00066 0.00000 0.03641 0.03660 1.67647 A15 1.74002 0.00064 0.00000 0.02823 0.02827 1.76829 A16 2.06017 -0.00013 0.00000 -0.00272 -0.00306 2.05711 A17 2.05768 -0.00008 0.00000 -0.00006 -0.00043 2.05725 A18 2.12392 0.00004 0.00000 -0.01498 -0.01629 2.10763 A19 1.75864 -0.00029 0.00000 0.02799 0.02823 1.78687 A20 1.74007 0.00064 0.00000 0.02821 0.02825 1.76831 A21 1.63944 0.00068 0.00000 0.03674 0.03693 1.67638 A22 2.09303 0.00013 0.00000 -0.01360 -0.01484 2.07818 A23 2.08602 -0.00031 0.00000 -0.01442 -0.01625 2.06977 A24 1.99941 -0.00030 0.00000 -0.01661 -0.01828 1.98113 A25 1.75320 0.00085 0.00000 0.02881 0.02917 1.78237 A26 1.65297 -0.00043 0.00000 0.01906 0.01910 1.67207 A27 1.75382 0.00005 0.00000 0.01581 0.01567 1.76949 A28 2.08152 -0.00004 0.00000 -0.00879 -0.00985 2.07167 A29 2.08907 -0.00011 0.00000 -0.00915 -0.00981 2.07926 A30 1.99753 -0.00011 0.00000 -0.01436 -0.01495 1.98258 D1 0.29257 0.00050 0.00000 0.04900 0.04884 0.34141 D2 2.90993 -0.00008 0.00000 -0.02330 -0.02313 2.88680 D3 -1.60239 -0.00008 0.00000 0.01442 0.01444 -1.58795 D4 3.12295 -0.00015 0.00000 -0.01631 -0.01635 3.10660 D5 -0.54289 -0.00073 0.00000 -0.08861 -0.08831 -0.63119 D6 1.22798 -0.00073 0.00000 -0.05089 -0.05074 1.17724 D7 -2.92161 0.00030 0.00000 0.03939 0.03896 -2.88264 D8 -0.28178 -0.00085 0.00000 -0.06438 -0.06388 -0.34566 D9 1.60127 -0.00022 0.00000 -0.01666 -0.01659 1.58468 D10 0.53162 0.00094 0.00000 0.10435 0.10369 0.63531 D11 -3.11173 -0.00021 0.00000 0.00057 0.00085 -3.11089 D12 -1.22869 0.00042 0.00000 0.04830 0.04815 -1.18054 D13 -0.95237 0.00009 0.00000 0.00475 0.00508 -0.94729 D14 1.15819 0.00011 0.00000 0.00661 0.00691 1.16510 D15 -3.10127 -0.00009 0.00000 -0.00066 -0.00060 -3.10186 D16 -3.10146 -0.00009 0.00000 -0.00055 -0.00048 -3.10193 D17 -0.99090 -0.00007 0.00000 0.00132 0.00135 -0.98955 D18 1.03283 -0.00028 0.00000 -0.00596 -0.00616 1.02668 D19 1.15813 0.00011 0.00000 0.00663 0.00693 1.16507 D20 -3.01450 0.00014 0.00000 0.00850 0.00876 -3.00573 D21 -0.99077 -0.00007 0.00000 0.00123 0.00126 -0.98951 D22 0.95461 -0.00042 0.00000 -0.00408 -0.00436 0.95025 D23 3.10490 -0.00016 0.00000 0.00014 0.00002 3.10492 D24 -1.15813 -0.00021 0.00000 -0.00425 -0.00449 -1.16263 D25 -1.15822 -0.00021 0.00000 -0.00423 -0.00446 -1.16269 D26 0.99206 0.00004 0.00000 -0.00001 -0.00008 0.99198 D27 3.01221 -0.00001 0.00000 -0.00440 -0.00460 3.00761 D28 3.10484 -0.00016 0.00000 0.00014 0.00003 3.10487 D29 -1.02806 0.00010 0.00000 0.00436 0.00441 -1.02365 D30 0.99209 0.00004 0.00000 -0.00003 -0.00010 0.99199 D31 1.60106 -0.00022 0.00000 -0.01655 -0.01647 1.58459 D32 -0.28204 -0.00085 0.00000 -0.06426 -0.06376 -0.34580 D33 -2.92233 0.00032 0.00000 0.03990 0.03947 -2.88286 D34 -1.22882 0.00042 0.00000 0.04838 0.04823 -1.18059 D35 -3.11192 -0.00021 0.00000 0.00066 0.00094 -3.11098 D36 0.53097 0.00096 0.00000 0.10483 0.10417 0.63514 D37 -1.60222 -0.00008 0.00000 0.01431 0.01434 -1.58788 D38 2.90981 -0.00007 0.00000 -0.02317 -0.02300 2.88681 D39 0.29246 0.00050 0.00000 0.04909 0.04893 0.34138 D40 1.22809 -0.00073 0.00000 -0.05097 -0.05082 1.17727 D41 -0.54307 -0.00072 0.00000 -0.08845 -0.08815 -0.63122 D42 3.12277 -0.00014 0.00000 -0.01620 -0.01623 3.10654 Item Value Threshold Converged? Maximum Force 0.007363 0.000450 NO RMS Force 0.001696 0.000300 NO Maximum Displacement 0.097373 0.001800 NO RMS Displacement 0.025965 0.001200 NO Predicted change in Energy=-1.763118D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.425610 -0.000317 -0.312027 2 1 0 -1.788435 -0.001090 -1.339221 3 6 0 -0.999001 1.216913 0.230084 4 1 0 -1.325519 2.145761 -0.231950 5 1 0 -0.864061 1.290211 1.305264 6 6 0 -0.992913 -1.215429 0.229428 7 1 0 -0.861927 -1.287782 1.305002 8 1 0 -1.318601 -2.145030 -0.231401 9 6 0 1.425543 -0.000926 0.312100 10 1 0 1.788291 -0.001841 1.339321 11 6 0 0.992340 -1.215836 -0.229366 12 1 0 1.317656 -2.145594 0.231396 13 1 0 0.861218 -1.288055 -1.304920 14 6 0 0.999494 1.216487 -0.230026 15 1 0 0.864646 1.289875 -1.305209 16 1 0 1.326376 2.145170 0.232084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089390 0.000000 3 C 1.399117 2.137628 0.000000 4 H 2.149903 2.459534 1.087588 0.000000 5 H 2.143929 3.084676 1.086091 1.818773 0.000000 6 C 1.398891 2.137319 2.432350 3.408973 2.729883 7 H 2.142449 3.083166 2.729054 3.790298 2.577994 8 H 2.148894 2.458554 3.408485 4.290797 3.790624 9 C 2.918666 3.613380 2.714456 3.531656 2.809928 10 H 3.613324 4.468507 3.238019 4.095961 2.950514 11 C 2.707545 3.231114 3.177232 4.083235 3.475858 12 H 3.524631 4.088219 4.083302 5.061303 4.209256 13 H 2.806009 2.945864 3.477286 4.210008 4.054270 14 C 2.714492 3.238110 2.050776 2.503844 2.415654 15 H 2.810032 2.950693 2.415704 2.584810 3.130974 16 H 3.531656 4.096032 2.503806 2.692187 2.584702 6 7 8 9 10 6 C 0.000000 7 H 1.085934 0.000000 8 H 1.087471 1.817680 0.000000 9 C 2.707542 2.806132 3.524614 0.000000 10 H 3.231062 2.945926 4.088179 1.089390 0.000000 11 C 2.037578 2.407856 2.490754 1.398877 2.137312 12 H 2.490771 2.576636 2.676571 2.148896 2.458592 13 H 2.407759 3.127447 2.576521 2.142409 3.083152 14 C 3.177263 3.477437 4.083303 1.399112 2.137610 15 H 3.475944 4.054451 4.209300 2.143935 3.084670 16 H 4.083226 4.210105 5.061278 2.149875 2.459471 11 12 13 14 15 11 C 0.000000 12 H 1.087465 0.000000 13 H 1.085922 1.817684 0.000000 14 C 2.432334 3.408479 2.728965 0.000000 15 H 2.729896 3.790622 2.577932 1.086088 0.000000 16 H 3.408941 4.290773 3.790223 1.087588 1.818788 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.433307 -0.000563 -0.274409 2 1 0 -1.823057 -0.001357 -1.291692 3 6 0 -0.992651 1.216694 0.256285 4 1 0 -1.331284 2.145521 -0.196986 5 1 0 -0.829447 1.289998 1.327539 6 6 0 -0.986420 -1.215648 0.255457 7 1 0 -0.827149 -1.287996 1.327208 8 1 0 -1.324068 -2.145269 -0.196640 9 6 0 1.433294 -0.000983 0.274416 10 1 0 1.822968 -0.001877 1.291728 11 6 0 0.986063 -1.215921 -0.255459 12 1 0 1.323462 -2.145658 0.196571 13 1 0 0.826666 -1.288145 -1.327188 14 6 0 0.993034 1.216403 -0.256296 15 1 0 0.829914 1.289785 -1.327554 16 1 0 1.331910 2.145106 0.197050 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5203417 3.9344746 2.4164256 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 229.4832275947 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= 4.31D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\g activation energy\chair frozen coordinate 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000000 -0.006270 -0.000008 Ang= -0.72 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556511304 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0100 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 -0.003389801 0.001612165 0.000074993 2 1 0.000088841 0.000044115 -0.000834874 3 6 0.002739788 0.000373264 -0.000860195 4 1 -0.000433756 0.000705966 -0.000101247 5 1 -0.000531861 0.000307132 0.000910605 6 6 0.004308540 -0.001861055 -0.000404674 7 1 -0.000671844 -0.000371394 0.001147123 8 1 -0.000637117 -0.000810936 -0.000081760 9 6 0.003393989 0.001614275 -0.000068606 10 1 -0.000085590 0.000042561 0.000833722 11 6 -0.004317264 -0.001860337 0.000404947 12 1 0.000636062 -0.000813980 0.000083698 13 1 0.000677656 -0.000375792 -0.001155502 14 6 -0.002742896 0.000379369 0.000866397 15 1 0.000530747 0.000307300 -0.000911847 16 1 0.000434505 0.000707346 0.000097220 ------------------------------------------------------------------- Cartesian Forces: Max 0.004317264 RMS 0.001448339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003501948 RMS 0.000705692 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.03517 0.00404 0.00703 0.01020 0.01297 Eigenvalues --- 0.01508 0.02227 0.02445 0.03104 0.03147 Eigenvalues --- 0.03515 0.03540 0.04253 0.04557 0.04947 Eigenvalues --- 0.05349 0.05397 0.05552 0.05582 0.05688 Eigenvalues --- 0.05885 0.06427 0.06690 0.09837 0.12275 Eigenvalues --- 0.12648 0.12943 0.14462 0.37789 0.37967 Eigenvalues --- 0.38129 0.38693 0.38729 0.38934 0.38945 Eigenvalues --- 0.39033 0.39284 0.39377 0.39500 0.45275 Eigenvalues --- 0.52208 0.55020 Eigenvectors required to have negative eigenvalues: R6 R9 D36 D10 D4 1 -0.59853 0.57724 -0.10959 -0.10952 0.10896 D42 A12 A19 D32 D8 1 0.10894 -0.10649 -0.10647 0.10467 0.10459 RFO step: Lambda0=1.818595885D-05 Lambda=-8.88828704D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01744923 RMS(Int)= 0.00059084 Iteration 2 RMS(Cart)= 0.00043588 RMS(Int)= 0.00041906 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00041906 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05865 0.00077 0.00000 0.00222 0.00222 2.06087 R2 2.64395 0.00167 0.00000 0.01343 0.01343 2.65738 R3 2.64352 0.00349 0.00000 0.01331 0.01332 2.65684 R4 2.05524 0.00078 0.00000 0.00398 0.00398 2.05923 R5 2.05241 0.00085 0.00000 0.00417 0.00417 2.05658 R6 3.87541 -0.00049 0.00000 -0.15780 -0.15779 3.71761 R7 2.05212 0.00107 0.00000 0.00469 0.00469 2.05680 R8 2.05502 0.00092 0.00000 0.00427 0.00427 2.05929 R9 3.85046 -0.00098 0.00000 -0.12041 -0.12041 3.73005 R10 2.05865 0.00077 0.00000 0.00222 0.00222 2.06087 R11 2.64349 0.00350 0.00000 0.01334 0.01334 2.65684 R12 2.64394 0.00168 0.00000 0.01344 0.01344 2.65738 R13 2.05501 0.00093 0.00000 0.00428 0.00428 2.05929 R14 2.05209 0.00108 0.00000 0.00471 0.00471 2.05680 R15 2.05241 0.00085 0.00000 0.00417 0.00417 2.05658 R16 2.05524 0.00078 0.00000 0.00398 0.00398 2.05923 A1 2.05727 -0.00006 0.00000 -0.00311 -0.00347 2.05380 A2 2.05710 -0.00005 0.00000 -0.00307 -0.00343 2.05368 A3 2.10763 -0.00002 0.00000 -0.01349 -0.01447 2.09316 A4 2.07930 -0.00009 0.00000 -0.01360 -0.01433 2.06497 A5 2.07165 -0.00007 0.00000 -0.01241 -0.01382 2.05782 A6 1.78240 0.00022 0.00000 0.02627 0.02651 1.80891 A7 1.98255 -0.00016 0.00000 -0.01733 -0.01833 1.96422 A8 1.76953 0.00014 0.00000 0.01567 0.01570 1.78523 A9 1.67201 0.00020 0.00000 0.03427 0.03436 1.70637 A10 2.06980 -0.00019 0.00000 -0.01032 -0.01131 2.05849 A11 2.07815 0.00001 0.00000 -0.01226 -0.01281 2.06535 A12 1.78686 0.00004 0.00000 0.01929 0.01952 1.80639 A13 1.98110 -0.00022 0.00000 -0.01546 -0.01627 1.96483 A14 1.67647 0.00050 0.00000 0.02855 0.02860 1.70507 A15 1.76829 0.00017 0.00000 0.01831 0.01830 1.78659 A16 2.05711 -0.00005 0.00000 -0.00308 -0.00343 2.05368 A17 2.05725 -0.00006 0.00000 -0.00309 -0.00345 2.05380 A18 2.10763 -0.00003 0.00000 -0.01350 -0.01447 2.09316 A19 1.78687 0.00004 0.00000 0.01929 0.01953 1.80640 A20 1.76831 0.00017 0.00000 0.01829 0.01828 1.78659 A21 1.67638 0.00051 0.00000 0.02861 0.02866 1.70503 A22 2.07818 0.00001 0.00000 -0.01228 -0.01283 2.06535 A23 2.06977 -0.00019 0.00000 -0.01029 -0.01128 2.05850 A24 1.98113 -0.00023 0.00000 -0.01549 -0.01630 1.96484 A25 1.78237 0.00022 0.00000 0.02631 0.02655 1.80891 A26 1.67207 0.00020 0.00000 0.03422 0.03431 1.70638 A27 1.76949 0.00014 0.00000 0.01573 0.01576 1.78525 A28 2.07167 -0.00008 0.00000 -0.01243 -0.01384 2.05783 A29 2.07926 -0.00008 0.00000 -0.01357 -0.01430 2.06496 A30 1.98258 -0.00016 0.00000 -0.01737 -0.01837 1.96422 D1 0.34141 0.00035 0.00000 0.05288 0.05253 0.39394 D2 2.88680 -0.00028 0.00000 -0.03081 -0.03049 2.85631 D3 -1.58795 0.00007 0.00000 0.02187 0.02183 -1.56611 D4 3.10660 -0.00007 0.00000 -0.00579 -0.00598 3.10062 D5 -0.63119 -0.00070 0.00000 -0.08948 -0.08900 -0.72020 D6 1.17724 -0.00035 0.00000 -0.03679 -0.03668 1.14057 D7 -2.88264 0.00027 0.00000 0.02463 0.02442 -2.85823 D8 -0.34566 -0.00052 0.00000 -0.04773 -0.04747 -0.39313 D9 1.58468 -0.00028 0.00000 -0.01765 -0.01763 1.56706 D10 0.63531 0.00069 0.00000 0.08330 0.08293 0.71825 D11 -3.11089 -0.00010 0.00000 0.01093 0.01105 -3.09984 D12 -1.18054 0.00014 0.00000 0.04102 0.04089 -1.13965 D13 -0.94729 0.00000 0.00000 0.00311 0.00311 -0.94418 D14 1.16510 0.00004 0.00000 0.00722 0.00740 1.17249 D15 -3.10186 -0.00005 0.00000 0.00171 0.00168 -3.10018 D16 -3.10193 -0.00005 0.00000 0.00178 0.00175 -3.10018 D17 -0.98955 -0.00001 0.00000 0.00588 0.00603 -0.98352 D18 1.02668 -0.00009 0.00000 0.00038 0.00032 1.02700 D19 1.16507 0.00004 0.00000 0.00724 0.00742 1.17249 D20 -3.00573 0.00008 0.00000 0.01135 0.01170 -2.99403 D21 -0.98951 -0.00001 0.00000 0.00585 0.00599 -0.98352 D22 0.95025 -0.00016 0.00000 -0.00558 -0.00572 0.94453 D23 3.10492 -0.00007 0.00000 -0.00436 -0.00442 3.10049 D24 -1.16263 -0.00013 0.00000 -0.00882 -0.00897 -1.17160 D25 -1.16269 -0.00013 0.00000 -0.00877 -0.00892 -1.17160 D26 0.99198 -0.00004 0.00000 -0.00755 -0.00762 0.98436 D27 3.00761 -0.00010 0.00000 -0.01200 -0.01216 2.99545 D28 3.10487 -0.00007 0.00000 -0.00433 -0.00439 3.10048 D29 -1.02365 0.00002 0.00000 -0.00311 -0.00309 -1.02674 D30 0.99199 -0.00004 0.00000 -0.00757 -0.00763 0.98435 D31 1.58459 -0.00028 0.00000 -0.01754 -0.01751 1.56708 D32 -0.34580 -0.00052 0.00000 -0.04758 -0.04732 -0.39312 D33 -2.88286 0.00028 0.00000 0.02482 0.02461 -2.85825 D34 -1.18059 0.00014 0.00000 0.04107 0.04095 -1.13964 D35 -3.11098 -0.00010 0.00000 0.01103 0.01114 -3.09984 D36 0.63514 0.00070 0.00000 0.08344 0.08307 0.71821 D37 -1.58788 0.00007 0.00000 0.02178 0.02174 -1.56614 D38 2.88681 -0.00028 0.00000 -0.03086 -0.03054 2.85627 D39 0.34138 0.00035 0.00000 0.05289 0.05254 0.39393 D40 1.17727 -0.00035 0.00000 -0.03683 -0.03672 1.14056 D41 -0.63122 -0.00070 0.00000 -0.08948 -0.08900 -0.72022 D42 3.10654 -0.00007 0.00000 -0.00573 -0.00592 3.10062 Item Value Threshold Converged? Maximum Force 0.003502 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.077866 0.001800 NO RMS Displacement 0.017407 0.001200 NO Predicted change in Energy=-4.810135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421947 0.000508 -0.307237 2 1 0 -1.779728 0.000464 -1.337441 3 6 0 -0.957832 1.217478 0.222901 4 1 0 -1.301988 2.144978 -0.233979 5 1 0 -0.857445 1.296929 1.303641 6 6 0 -0.961479 -1.217053 0.223967 7 1 0 -0.859313 -1.295830 1.304708 8 1 0 -1.307546 -2.144215 -0.232236 9 6 0 1.421889 -0.000104 0.307304 10 1 0 1.779695 -0.000318 1.337500 11 6 0 0.960894 -1.217457 -0.223916 12 1 0 1.306566 -2.144780 0.232261 13 1 0 0.858648 -1.296168 -1.304653 14 6 0 0.958289 1.217074 -0.222807 15 1 0 0.857942 1.296597 -1.303546 16 1 0 1.302852 2.144413 0.234092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090563 0.000000 3 C 1.406224 2.142733 0.000000 4 H 2.149071 2.458618 1.089696 0.000000 5 H 2.143432 3.083301 1.088297 1.811375 0.000000 6 C 1.405938 2.142400 2.434534 3.410119 2.737996 7 H 2.143692 3.083585 2.738016 3.795086 2.592760 8 H 2.149081 2.458472 3.410341 4.289197 3.795126 9 C 2.909479 3.599381 2.674454 3.509112 2.805414 10 H 3.599399 4.452506 3.196782 4.070455 2.939133 11 C 2.677371 3.199107 3.132102 4.052987 3.458602 12 H 3.512564 4.073236 4.053686 5.042217 4.204303 13 H 2.806656 2.939959 3.457085 4.201925 4.058611 14 C 2.674450 3.196762 1.967276 2.443354 2.373459 15 H 2.805419 2.939118 2.373465 2.555195 3.120894 16 H 3.509116 4.070447 2.443364 2.646560 2.555200 6 7 8 9 10 6 C 0.000000 7 H 1.088413 0.000000 8 H 1.089731 1.811868 0.000000 9 C 2.677378 2.806707 3.512568 0.000000 10 H 3.199130 2.940033 4.073257 1.090563 0.000000 11 C 1.973859 2.378232 2.450463 1.405937 2.142401 12 H 2.450465 2.561618 2.655059 2.149085 2.458480 13 H 2.378193 3.124124 2.561574 2.143695 3.083590 14 C 3.132106 3.457118 4.053685 1.406224 2.142734 15 H 3.458616 4.058649 4.204311 2.143434 3.083300 16 H 4.052993 4.201958 5.042219 2.149066 2.458609 11 12 13 14 15 11 C 0.000000 12 H 1.089731 0.000000 13 H 1.088413 1.811872 0.000000 14 C 2.434533 3.410344 2.738011 0.000000 15 H 2.738005 3.795134 2.592765 1.088297 0.000000 16 H 3.410114 4.289195 3.795082 1.089696 1.811371 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431075 0.000214 -0.261313 2 1 0 -1.821854 0.000117 -1.279459 3 6 0 -0.950287 1.217249 0.253599 4 1 0 -1.309103 2.144701 -0.191960 5 1 0 -0.815152 1.296720 1.330544 6 6 0 -0.953575 -1.217282 0.254786 7 1 0 -0.816641 -1.296040 1.331675 8 1 0 -1.314034 -2.144493 -0.190032 9 6 0 1.431080 -0.000017 0.261310 10 1 0 1.821883 -0.000177 1.279446 11 6 0 0.953375 -1.217434 -0.254784 12 1 0 1.313684 -2.144709 0.190024 13 1 0 0.816381 -1.296165 -1.331667 14 6 0 0.950484 1.217097 -0.253596 15 1 0 0.815368 1.296600 -1.330542 16 1 0 1.309462 2.144484 0.191966 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5223699 4.0662490 2.4602916 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 230.6881653233 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= 4.39D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\g activation energy\chair frozen coordinate 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000002 -0.003577 -0.000033 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.556977243 A.U. after 12 cycles NFock= 12 Conv=0.30D-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 -0.000611007 -0.000555276 -0.000751041 2 1 0.000015711 0.000002855 -0.000005282 3 6 0.000648067 0.001047195 0.000226894 4 1 -0.000119068 0.000083611 0.000015706 5 1 -0.000000994 0.000136743 0.000198951 6 6 -0.000172318 -0.000521303 0.000150828 7 1 0.000152448 -0.000127148 0.000052765 8 1 0.000050369 -0.000066334 -0.000025339 9 6 0.000610844 -0.000555976 0.000750699 10 1 -0.000016108 0.000002570 0.000005331 11 6 0.000169699 -0.000522137 -0.000150835 12 1 -0.000050058 -0.000065930 0.000025068 13 1 -0.000149886 -0.000127210 -0.000052576 14 6 -0.000646410 0.001048076 -0.000226618 15 1 0.000000288 0.000136300 -0.000198978 16 1 0.000118424 0.000083964 -0.000015573 ------------------------------------------------------------------- Cartesian Forces: Max 0.001048076 RMS 0.000368953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001411544 RMS 0.000251355 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03528 0.00404 0.00768 0.01037 0.01295 Eigenvalues --- 0.01507 0.02222 0.02442 0.03094 0.03137 Eigenvalues --- 0.03497 0.03528 0.04238 0.04545 0.04938 Eigenvalues --- 0.05338 0.05385 0.05545 0.05570 0.05678 Eigenvalues --- 0.05868 0.06407 0.06676 0.09800 0.12142 Eigenvalues --- 0.12616 0.12828 0.14369 0.37780 0.37964 Eigenvalues --- 0.38124 0.38692 0.38729 0.38933 0.38944 Eigenvalues --- 0.39032 0.39280 0.39377 0.39499 0.45255 Eigenvalues --- 0.52197 0.55017 Eigenvectors required to have negative eigenvalues: R6 R9 D4 D42 A12 1 0.61041 -0.56662 -0.10657 -0.10655 0.10414 A19 D36 D10 A25 A6 1 0.10412 0.10101 0.10095 -0.10075 -0.10068 RFO step: Lambda0=3.546225521D-06 Lambda=-1.50382173D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00248708 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06087 0.00000 0.00000 -0.00003 -0.00003 2.06084 R2 2.65738 0.00141 0.00000 0.00239 0.00239 2.65977 R3 2.65684 0.00079 0.00000 0.00236 0.00236 2.65920 R4 2.05923 0.00010 0.00000 0.00035 0.00035 2.05958 R5 2.05658 0.00021 0.00000 0.00055 0.00055 2.05714 R6 3.71761 -0.00008 0.00000 0.00214 0.00215 3.71976 R7 2.05680 0.00008 0.00000 0.00025 0.00025 2.05706 R8 2.05929 0.00005 0.00000 0.00025 0.00025 2.05955 R9 3.73005 0.00009 0.00000 -0.01241 -0.01241 3.71765 R10 2.06087 0.00000 0.00000 -0.00003 -0.00003 2.06084 R11 2.65684 0.00079 0.00000 0.00236 0.00236 2.65920 R12 2.65738 0.00141 0.00000 0.00239 0.00239 2.65977 R13 2.05929 0.00005 0.00000 0.00025 0.00025 2.05955 R14 2.05680 0.00008 0.00000 0.00025 0.00025 2.05706 R15 2.05658 0.00021 0.00000 0.00056 0.00056 2.05714 R16 2.05923 0.00010 0.00000 0.00035 0.00035 2.05958 A1 2.05380 -0.00004 0.00000 -0.00091 -0.00091 2.05289 A2 2.05368 0.00000 0.00000 -0.00061 -0.00061 2.05307 A3 2.09316 0.00005 0.00000 0.00057 0.00057 2.09372 A4 2.06497 0.00002 0.00000 -0.00126 -0.00126 2.06371 A5 2.05782 0.00001 0.00000 0.00114 0.00114 2.05896 A6 1.80891 -0.00004 0.00000 -0.00040 -0.00040 1.80851 A7 1.96422 -0.00006 0.00000 -0.00099 -0.00099 1.96323 A8 1.78523 0.00006 0.00000 0.00236 0.00236 1.78760 A9 1.70637 0.00003 0.00000 -0.00016 -0.00016 1.70621 A10 2.05849 0.00008 0.00000 0.00074 0.00074 2.05923 A11 2.06535 0.00003 0.00000 -0.00120 -0.00120 2.06414 A12 1.80639 0.00003 0.00000 0.00261 0.00261 1.80900 A13 1.96483 -0.00003 0.00000 -0.00132 -0.00132 1.96350 A14 1.70507 -0.00015 0.00000 0.00014 0.00013 1.70521 A15 1.78659 -0.00002 0.00000 -0.00007 -0.00006 1.78652 A16 2.05368 0.00000 0.00000 -0.00061 -0.00061 2.05307 A17 2.05380 -0.00004 0.00000 -0.00091 -0.00092 2.05288 A18 2.09316 0.00005 0.00000 0.00057 0.00057 2.09373 A19 1.80640 0.00003 0.00000 0.00260 0.00259 1.80899 A20 1.78659 -0.00002 0.00000 -0.00007 -0.00007 1.78652 A21 1.70503 -0.00014 0.00000 0.00020 0.00020 1.70523 A22 2.06535 0.00003 0.00000 -0.00121 -0.00121 2.06414 A23 2.05850 0.00007 0.00000 0.00073 0.00073 2.05922 A24 1.96484 -0.00003 0.00000 -0.00133 -0.00133 1.96350 A25 1.80891 -0.00004 0.00000 -0.00040 -0.00040 1.80851 A26 1.70638 0.00003 0.00000 -0.00016 -0.00016 1.70622 A27 1.78525 0.00005 0.00000 0.00235 0.00235 1.78759 A28 2.05783 0.00001 0.00000 0.00113 0.00113 2.05896 A29 2.06496 0.00002 0.00000 -0.00125 -0.00125 2.06371 A30 1.96422 -0.00006 0.00000 -0.00099 -0.00099 1.96323 D1 0.39394 0.00006 0.00000 0.00147 0.00147 0.39542 D2 2.85631 0.00000 0.00000 -0.00059 -0.00059 2.85572 D3 -1.56611 0.00001 0.00000 -0.00057 -0.00056 -1.56668 D4 3.10062 0.00008 0.00000 -0.00105 -0.00105 3.09957 D5 -0.72020 0.00001 0.00000 -0.00312 -0.00312 -0.72331 D6 1.14057 0.00003 0.00000 -0.00309 -0.00309 1.13748 D7 -2.85823 -0.00006 0.00000 0.00147 0.00147 -2.85676 D8 -0.39313 0.00005 0.00000 -0.00175 -0.00175 -0.39488 D9 1.56706 0.00006 0.00000 -0.00063 -0.00063 1.56643 D10 0.71825 -0.00007 0.00000 0.00407 0.00407 0.72231 D11 -3.09984 0.00005 0.00000 0.00085 0.00086 -3.09899 D12 -1.13965 0.00005 0.00000 0.00197 0.00197 -1.13768 D13 -0.94418 0.00006 0.00000 0.00163 0.00163 -0.94255 D14 1.17249 0.00007 0.00000 0.00266 0.00266 1.17516 D15 -3.10018 0.00003 0.00000 0.00217 0.00217 -3.09801 D16 -3.10018 0.00003 0.00000 0.00217 0.00217 -3.09801 D17 -0.98352 0.00004 0.00000 0.00321 0.00321 -0.98031 D18 1.02700 0.00000 0.00000 0.00271 0.00271 1.02971 D19 1.17249 0.00007 0.00000 0.00267 0.00267 1.17516 D20 -2.99403 0.00008 0.00000 0.00370 0.00370 -2.99033 D21 -0.98352 0.00004 0.00000 0.00321 0.00321 -0.98031 D22 0.94453 -0.00003 0.00000 -0.00175 -0.00175 0.94278 D23 3.10049 0.00001 0.00000 -0.00203 -0.00203 3.09847 D24 -1.17160 -0.00007 0.00000 -0.00339 -0.00339 -1.17499 D25 -1.17160 -0.00007 0.00000 -0.00338 -0.00338 -1.17499 D26 0.98436 -0.00003 0.00000 -0.00366 -0.00366 0.98070 D27 2.99545 -0.00011 0.00000 -0.00503 -0.00503 2.99043 D28 3.10048 0.00001 0.00000 -0.00201 -0.00201 3.09847 D29 -1.02674 0.00005 0.00000 -0.00229 -0.00229 -1.02903 D30 0.98435 -0.00003 0.00000 -0.00365 -0.00365 0.98070 D31 1.56708 0.00006 0.00000 -0.00066 -0.00066 1.56642 D32 -0.39312 0.00005 0.00000 -0.00176 -0.00176 -0.39488 D33 -2.85825 -0.00006 0.00000 0.00150 0.00150 -2.85675 D34 -1.13964 0.00005 0.00000 0.00195 0.00196 -1.13769 D35 -3.09984 0.00005 0.00000 0.00086 0.00086 -3.09898 D36 0.71821 -0.00007 0.00000 0.00411 0.00411 0.72233 D37 -1.56614 0.00001 0.00000 -0.00053 -0.00052 -1.56666 D38 2.85627 0.00000 0.00000 -0.00055 -0.00055 2.85573 D39 0.39393 0.00006 0.00000 0.00149 0.00149 0.39542 D40 1.14056 0.00003 0.00000 -0.00307 -0.00307 1.13749 D41 -0.72022 0.00001 0.00000 -0.00309 -0.00309 -0.72331 D42 3.10062 0.00008 0.00000 -0.00105 -0.00105 3.09958 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.007106 0.001800 NO RMS Displacement 0.002486 0.001200 NO Predicted change in Energy=-5.745770D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422178 0.000326 -0.306802 2 1 0 -1.780068 0.000447 -1.336951 3 6 0 -0.958383 1.219014 0.223027 4 1 0 -1.305270 2.145484 -0.234324 5 1 0 -0.857832 1.300486 1.303897 6 6 0 -0.958372 -1.218096 0.222832 7 1 0 -0.856819 -1.299585 1.303564 8 1 0 -1.304475 -2.144788 -0.234619 9 6 0 1.422109 -0.000294 0.306875 10 1 0 1.779986 -0.000347 1.337029 11 6 0 0.957787 -1.218506 -0.222788 12 1 0 1.303484 -2.145356 0.234647 13 1 0 0.856222 -1.299928 -1.303525 14 6 0 0.958844 1.218604 -0.222934 15 1 0 0.858335 1.300137 -1.303804 16 1 0 1.306126 2.144916 0.234436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090547 0.000000 3 C 1.407489 2.143269 0.000000 4 H 2.149564 2.458130 1.089883 0.000000 5 H 2.145520 3.084591 1.088590 1.811173 0.000000 6 C 1.407189 2.143118 2.437111 3.412184 2.742638 7 H 2.145385 3.084606 2.742484 3.799303 2.600071 8 H 2.149552 2.458324 3.412387 4.290272 3.799530 9 C 2.909737 3.599459 2.675909 3.512243 2.807884 10 H 3.599449 4.452433 3.197892 4.073395 2.941318 11 C 2.675227 3.197352 3.132406 4.054379 3.460138 12 H 3.510890 4.072185 4.054031 5.043495 4.205759 13 H 2.806283 2.939749 3.459512 4.205485 4.061869 14 C 2.675911 3.197903 1.968411 2.446518 2.374496 15 H 2.807893 2.941338 2.374502 2.557261 3.121751 16 H 3.512243 4.073402 2.446514 2.653135 2.557249 6 7 8 9 10 6 C 0.000000 7 H 1.088548 0.000000 8 H 1.089865 1.811290 0.000000 9 C 2.675219 2.806254 3.510887 0.000000 10 H 3.197336 2.939708 4.072174 1.090547 0.000000 11 C 1.967293 2.372577 2.444579 1.407188 2.143117 12 H 2.444575 2.554373 2.649842 2.149553 2.458325 13 H 2.372596 3.119523 2.554401 2.145382 3.084603 14 C 3.132401 3.459495 4.054030 1.407489 2.143269 15 H 3.460136 4.061856 4.205759 2.145518 3.084590 16 H 4.054373 4.205467 5.043492 2.149564 2.458132 11 12 13 14 15 11 C 0.000000 12 H 1.089865 0.000000 13 H 1.088548 1.811288 0.000000 14 C 2.437110 3.412387 2.742483 0.000000 15 H 2.742635 3.799528 2.600066 1.088590 0.000000 16 H 3.412184 4.290273 3.799301 1.089883 1.811173 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431430 -0.000232 -0.260108 2 1 0 -1.822859 -0.000219 -1.277986 3 6 0 -0.950867 1.218589 0.254248 4 1 0 -1.312793 2.144959 -0.191503 5 1 0 -0.815000 1.300100 1.331245 6 6 0 -0.950201 -1.218522 0.254060 7 1 0 -0.813295 -1.299970 1.330888 8 1 0 -1.310846 -2.145312 -0.191810 9 6 0 1.431425 -0.000074 0.260111 10 1 0 1.822841 -0.000018 1.277994 11 6 0 0.950340 -1.218418 -0.254061 12 1 0 1.311081 -2.145168 0.191813 13 1 0 0.813465 -1.299881 -1.330893 14 6 0 0.950731 1.218692 -0.254249 15 1 0 0.814863 1.300185 -1.331249 16 1 0 1.312551 2.145104 0.191501 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5152927 4.0704391 2.4591711 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 230.6311511806 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\g activation energy\chair frozen coordinate 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000286 -0.000069 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982539 A.U. after 9 cycles NFock= 9 Conv=0.28D-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 -0.000032594 0.000207226 -0.000132170 2 1 -0.000020266 -0.000006078 0.000014620 3 6 -0.000021057 0.000032182 0.000009606 4 1 0.000047712 0.000004074 -0.000019388 5 1 0.000033255 -0.000016349 -0.000006823 6 6 0.000088370 -0.000229620 0.000130729 7 1 -0.000076975 0.000006737 0.000026663 8 1 -0.000024448 0.000001690 0.000006144 9 6 0.000033607 0.000207454 0.000132432 10 1 0.000020308 -0.000005928 -0.000014542 11 6 -0.000088514 -0.000229733 -0.000131144 12 1 0.000024636 0.000001792 -0.000006002 13 1 0.000075738 0.000006687 -0.000026612 14 6 0.000021384 0.000032177 -0.000009917 15 1 -0.000033540 -0.000016299 0.000007002 16 1 -0.000047616 0.000003988 0.000019401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229733 RMS 0.000079810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248810 RMS 0.000045062 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.03513 0.00403 0.00548 0.01028 0.01295 Eigenvalues --- 0.01529 0.02222 0.02442 0.03105 0.03136 Eigenvalues --- 0.03497 0.03529 0.04237 0.04831 0.04976 Eigenvalues --- 0.05384 0.05488 0.05569 0.05605 0.05676 Eigenvalues --- 0.05886 0.06406 0.06675 0.09799 0.12151 Eigenvalues --- 0.12619 0.12823 0.14365 0.37886 0.37964 Eigenvalues --- 0.38181 0.38692 0.38729 0.38933 0.38944 Eigenvalues --- 0.39032 0.39300 0.39378 0.39554 0.45254 Eigenvalues --- 0.52197 0.54660 Eigenvectors required to have negative eigenvalues: R6 R9 A14 A21 D10 1 0.59349 -0.55569 0.11351 0.11342 0.11288 D36 D42 D4 D7 D33 1 0.11283 -0.11254 -0.11249 0.10735 0.10721 RFO step: Lambda0=4.057991686D-10 Lambda=-1.35098506D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00087742 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06084 -0.00001 0.00000 -0.00003 -0.00003 2.06080 R2 2.65977 0.00002 0.00000 0.00017 0.00017 2.65994 R3 2.65920 0.00025 0.00000 0.00078 0.00078 2.65998 R4 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 R5 2.05714 0.00000 0.00000 0.00002 0.00002 2.05716 R6 3.71976 -0.00008 0.00000 -0.00385 -0.00385 3.71590 R7 2.05706 0.00002 0.00000 0.00012 0.00012 2.05718 R8 2.05955 0.00000 0.00000 0.00006 0.00006 2.05960 R9 3.71765 0.00009 0.00000 -0.00105 -0.00105 3.71660 R10 2.06084 -0.00001 0.00000 -0.00003 -0.00003 2.06080 R11 2.65920 0.00025 0.00000 0.00078 0.00078 2.65998 R12 2.65977 0.00002 0.00000 0.00018 0.00018 2.65994 R13 2.05955 0.00000 0.00000 0.00006 0.00006 2.05960 R14 2.05706 0.00002 0.00000 0.00012 0.00012 2.05718 R15 2.05714 0.00000 0.00000 0.00002 0.00002 2.05716 R16 2.05958 0.00000 0.00000 0.00002 0.00002 2.05960 A1 2.05289 0.00000 0.00000 0.00003 0.00003 2.05292 A2 2.05307 -0.00001 0.00000 -0.00016 -0.00016 2.05291 A3 2.09372 0.00001 0.00000 -0.00006 -0.00006 2.09367 A4 2.06371 0.00001 0.00000 -0.00010 -0.00010 2.06361 A5 2.05896 0.00000 0.00000 0.00008 0.00008 2.05904 A6 1.80851 0.00003 0.00000 0.00064 0.00064 1.80915 A7 1.96323 0.00001 0.00000 0.00004 0.00004 1.96327 A8 1.78760 -0.00004 0.00000 -0.00068 -0.00068 1.78692 A9 1.70621 -0.00003 0.00000 -0.00002 -0.00002 1.70619 A10 2.05923 -0.00002 0.00000 -0.00045 -0.00045 2.05878 A11 2.06414 0.00000 0.00000 -0.00078 -0.00078 2.06336 A12 1.80900 -0.00005 0.00000 -0.00002 -0.00002 1.80898 A13 1.96350 -0.00001 0.00000 -0.00054 -0.00054 1.96297 A14 1.70521 0.00007 0.00000 0.00181 0.00181 1.70702 A15 1.78652 0.00002 0.00000 0.00103 0.00103 1.78755 A16 2.05307 -0.00001 0.00000 -0.00016 -0.00016 2.05291 A17 2.05288 0.00000 0.00000 0.00003 0.00003 2.05292 A18 2.09373 0.00001 0.00000 -0.00006 -0.00006 2.09367 A19 1.80899 -0.00005 0.00000 -0.00001 -0.00001 1.80898 A20 1.78652 0.00002 0.00000 0.00104 0.00104 1.78756 A21 1.70523 0.00007 0.00000 0.00178 0.00178 1.70701 A22 2.06414 0.00000 0.00000 -0.00078 -0.00078 2.06336 A23 2.05922 -0.00002 0.00000 -0.00044 -0.00044 2.05878 A24 1.96350 -0.00001 0.00000 -0.00053 -0.00054 1.96297 A25 1.80851 0.00003 0.00000 0.00064 0.00064 1.80915 A26 1.70622 -0.00003 0.00000 -0.00004 -0.00004 1.70618 A27 1.78759 -0.00004 0.00000 -0.00068 -0.00068 1.78692 A28 2.05896 0.00000 0.00000 0.00008 0.00008 2.05904 A29 2.06371 0.00001 0.00000 -0.00010 -0.00010 2.06361 A30 1.96323 0.00001 0.00000 0.00004 0.00004 1.96327 D1 0.39542 -0.00003 0.00000 -0.00046 -0.00046 0.39495 D2 2.85572 0.00001 0.00000 -0.00041 -0.00041 2.85530 D3 -1.56668 0.00000 0.00000 -0.00001 -0.00001 -1.56668 D4 3.09957 -0.00002 0.00000 -0.00095 -0.00095 3.09862 D5 -0.72331 0.00002 0.00000 -0.00090 -0.00090 -0.72421 D6 1.13748 0.00001 0.00000 -0.00049 -0.00049 1.13699 D7 -2.85676 0.00004 0.00000 0.00224 0.00224 -2.85452 D8 -0.39488 -0.00001 0.00000 -0.00062 -0.00062 -0.39550 D9 1.56643 -0.00001 0.00000 0.00025 0.00025 1.56668 D10 0.72231 0.00003 0.00000 0.00268 0.00268 0.72499 D11 -3.09899 -0.00002 0.00000 -0.00018 -0.00018 -3.09917 D12 -1.13768 -0.00002 0.00000 0.00069 0.00069 -1.13699 D13 -0.94255 0.00000 0.00000 0.00017 0.00017 -0.94238 D14 1.17516 0.00000 0.00000 0.00044 0.00044 1.17560 D15 -3.09801 -0.00001 0.00000 0.00030 0.00030 -3.09771 D16 -3.09801 -0.00001 0.00000 0.00031 0.00031 -3.09771 D17 -0.98031 -0.00001 0.00000 0.00058 0.00058 -0.97973 D18 1.02971 -0.00001 0.00000 0.00044 0.00044 1.03015 D19 1.17516 0.00000 0.00000 0.00045 0.00045 1.17560 D20 -2.99033 0.00000 0.00000 0.00072 0.00072 -2.98961 D21 -0.98031 -0.00001 0.00000 0.00058 0.00058 -0.97973 D22 0.94278 0.00000 0.00000 -0.00029 -0.00029 0.94249 D23 3.09847 -0.00001 0.00000 -0.00071 -0.00071 3.09775 D24 -1.17499 0.00001 0.00000 -0.00047 -0.00047 -1.17546 D25 -1.17499 0.00001 0.00000 -0.00047 -0.00047 -1.17546 D26 0.98070 0.00000 0.00000 -0.00089 -0.00089 0.97980 D27 2.99043 0.00002 0.00000 -0.00065 -0.00065 2.98978 D28 3.09847 -0.00001 0.00000 -0.00072 -0.00072 3.09775 D29 -1.02903 -0.00001 0.00000 -0.00114 -0.00114 -1.03017 D30 0.98070 0.00000 0.00000 -0.00090 -0.00090 0.97980 D31 1.56642 -0.00001 0.00000 0.00027 0.00027 1.56669 D32 -0.39488 -0.00001 0.00000 -0.00063 -0.00063 -0.39550 D33 -2.85675 0.00004 0.00000 0.00223 0.00223 -2.85452 D34 -1.13769 -0.00002 0.00000 0.00071 0.00071 -1.13698 D35 -3.09898 -0.00002 0.00000 -0.00019 -0.00019 -3.09917 D36 0.72233 0.00003 0.00000 0.00267 0.00267 0.72499 D37 -1.56666 -0.00001 0.00000 -0.00002 -0.00002 -1.56669 D38 2.85573 0.00001 0.00000 -0.00042 -0.00042 2.85531 D39 0.39542 -0.00003 0.00000 -0.00047 -0.00047 0.39496 D40 1.13749 0.00001 0.00000 -0.00051 -0.00051 1.13698 D41 -0.72331 0.00002 0.00000 -0.00090 -0.00090 -0.72421 D42 3.09958 -0.00002 0.00000 -0.00095 -0.00095 3.09862 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003064 0.001800 NO RMS Displacement 0.000877 0.001200 YES Predicted change in Energy=-6.753920D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422031 0.000452 -0.306609 2 1 0 -1.780277 0.000514 -1.336616 3 6 0 -0.957378 1.219084 0.222843 4 1 0 -1.303648 2.145584 -0.234934 5 1 0 -0.856759 1.300942 1.303688 6 6 0 -0.958065 -1.218423 0.222937 7 1 0 -0.858291 -1.300244 1.303875 8 1 0 -1.305413 -2.144631 -0.234619 9 6 0 1.421973 -0.000166 0.306677 10 1 0 1.780224 -0.000279 1.336682 11 6 0 0.957476 -1.218829 -0.222890 12 1 0 1.304432 -2.145195 0.234645 13 1 0 0.857657 -1.300587 -1.303829 14 6 0 0.957841 1.218677 -0.222748 15 1 0 0.857246 1.300599 -1.303590 16 1 0 1.304511 2.145019 0.235045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090529 0.000000 3 C 1.407582 2.143359 0.000000 4 H 2.149591 2.458089 1.089892 0.000000 5 H 2.145661 3.084672 1.088600 1.811212 0.000000 6 C 1.407601 2.143372 2.437507 3.412567 2.743262 7 H 2.145524 3.084513 2.743258 3.800001 2.601187 8 H 2.149457 2.457954 3.412474 4.290215 3.799954 9 C 2.909378 3.599280 2.674867 3.510925 2.807051 10 H 3.599284 4.452380 3.197178 4.072465 2.940738 11 C 2.675017 3.197260 3.131896 4.053653 3.459933 12 H 3.511462 4.072880 4.053924 5.043151 4.205884 13 H 2.807869 2.941535 3.460321 4.205932 4.062796 14 C 2.674864 3.197172 1.966372 2.444103 2.372667 15 H 2.807038 2.940721 2.372658 2.554504 3.120210 16 H 3.510924 4.072460 2.444104 2.650165 2.554515 6 7 8 9 10 6 C 0.000000 7 H 1.088612 0.000000 8 H 1.089895 1.811041 0.000000 9 C 2.675023 2.807884 3.511463 0.000000 10 H 3.197269 2.941555 4.072885 1.090529 0.000000 11 C 1.966739 2.373742 2.444978 1.407601 2.143372 12 H 2.444982 2.556280 2.651698 2.149455 2.457952 13 H 2.373734 3.121633 2.556265 2.145525 3.084514 14 C 3.131898 3.460329 4.053924 1.407582 2.143359 15 H 3.459929 4.062798 4.205878 2.145662 3.084673 16 H 4.053657 4.205942 5.043152 2.149592 2.458090 11 12 13 14 15 11 C 0.000000 12 H 1.089895 0.000000 13 H 1.088612 1.811042 0.000000 14 C 2.437506 3.412472 2.743257 0.000000 15 H 2.743260 3.799952 2.601186 1.088600 0.000000 16 H 3.412567 4.290214 3.800001 1.089892 1.811212 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431285 0.000030 -0.259885 2 1 0 -1.823087 0.000012 -1.277601 3 6 0 -0.949772 1.218758 0.254054 4 1 0 -1.311037 2.145185 -0.192134 5 1 0 -0.813807 1.300645 1.331021 6 6 0 -0.949977 -1.218750 0.254177 7 1 0 -0.814822 -1.300542 1.331266 8 1 0 -1.311950 -2.145030 -0.191749 9 6 0 1.431288 -0.000025 0.259883 10 1 0 1.823096 -0.000059 1.277597 11 6 0 0.949928 -1.218785 -0.254176 12 1 0 1.311871 -2.145079 0.191747 13 1 0 0.814759 -1.300572 -1.331263 14 6 0 0.949819 1.218721 -0.254053 15 1 0 0.813847 1.300614 -1.331018 16 1 0 1.311121 2.145135 0.192133 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5143248 4.0729051 2.4596746 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 230.6414720617 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\g activation energy\chair frozen coordinate 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000042 0.000037 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982759 A.U. after 8 cycles NFock= 8 Conv=0.23D-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 0.000014488 0.000007471 -0.000050228 2 1 -0.000001931 0.000003164 -0.000000046 3 6 -0.000022648 0.000012355 0.000018766 4 1 -0.000014624 -0.000000650 0.000014818 5 1 -0.000023831 -0.000016452 -0.000002419 6 6 -0.000066544 -0.000015913 -0.000002791 7 1 0.000058942 0.000018943 -0.000009311 8 1 0.000026281 -0.000008902 -0.000010090 9 6 -0.000015351 0.000007435 0.000050384 10 1 0.000002086 0.000003137 -0.000000021 11 6 0.000067001 -0.000016136 0.000002845 12 1 -0.000026592 -0.000009080 0.000010007 13 1 -0.000058413 0.000018929 0.000009336 14 6 0.000022087 0.000012759 -0.000018760 15 1 0.000024390 -0.000016422 0.000002331 16 1 0.000014658 -0.000000639 -0.000014822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067001 RMS 0.000024679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061279 RMS 0.000015778 Search for a saddle point. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.03590 0.00251 0.00442 0.01063 0.01295 Eigenvalues --- 0.01585 0.02222 0.02442 0.03113 0.03136 Eigenvalues --- 0.03496 0.03548 0.04237 0.04856 0.05196 Eigenvalues --- 0.05384 0.05531 0.05569 0.05675 0.05872 Eigenvalues --- 0.06404 0.06416 0.06675 0.09798 0.12152 Eigenvalues --- 0.12634 0.12821 0.14363 0.37910 0.37964 Eigenvalues --- 0.38197 0.38692 0.38729 0.38933 0.38944 Eigenvalues --- 0.39032 0.39302 0.39378 0.39568 0.45253 Eigenvalues --- 0.52196 0.54456 Eigenvectors required to have negative eigenvalues: R6 R9 D10 D36 A14 1 0.57561 -0.56922 0.12316 0.12305 0.11654 A21 D7 D42 D4 D33 1 0.11640 0.11620 -0.11610 -0.11604 0.11602 RFO step: Lambda0=6.222429051D-09 Lambda=-5.45880399D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054031 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R2 2.65994 0.00001 0.00000 -0.00024 -0.00024 2.65970 R3 2.65998 0.00001 0.00000 -0.00038 -0.00038 2.65960 R4 2.05960 0.00000 0.00000 -0.00005 -0.00005 2.05955 R5 2.05716 0.00000 0.00000 -0.00005 -0.00005 2.05711 R6 3.71590 0.00006 0.00000 0.00365 0.00365 3.71955 R7 2.05718 0.00000 0.00000 -0.00007 -0.00007 2.05711 R8 2.05960 0.00000 0.00000 -0.00006 -0.00006 2.05954 R9 3.71660 -0.00004 0.00000 0.00290 0.00290 3.71950 R10 2.06080 0.00000 0.00000 0.00000 0.00000 2.06080 R11 2.65998 0.00001 0.00000 -0.00038 -0.00038 2.65960 R12 2.65994 0.00001 0.00000 -0.00024 -0.00024 2.65970 R13 2.05960 0.00000 0.00000 -0.00006 -0.00006 2.05954 R14 2.05718 0.00000 0.00000 -0.00007 -0.00007 2.05711 R15 2.05716 0.00000 0.00000 -0.00005 -0.00005 2.05711 R16 2.05960 0.00000 0.00000 -0.00005 -0.00005 2.05955 A1 2.05292 0.00001 0.00000 0.00013 0.00013 2.05305 A2 2.05291 0.00001 0.00000 0.00016 0.00016 2.05308 A3 2.09367 -0.00001 0.00000 0.00015 0.00015 2.09381 A4 2.06361 -0.00001 0.00000 0.00038 0.00038 2.06398 A5 2.05904 0.00000 0.00000 0.00009 0.00009 2.05913 A6 1.80915 -0.00001 0.00000 -0.00059 -0.00059 1.80857 A7 1.96327 0.00000 0.00000 0.00031 0.00031 1.96358 A8 1.78692 0.00002 0.00000 -0.00009 -0.00009 1.78683 A9 1.70619 0.00001 0.00000 -0.00052 -0.00052 1.70567 A10 2.05878 0.00001 0.00000 0.00022 0.00022 2.05900 A11 2.06336 0.00001 0.00000 0.00060 0.00060 2.06397 A12 1.80898 0.00001 0.00000 -0.00047 -0.00047 1.80851 A13 1.96297 0.00001 0.00000 0.00049 0.00049 1.96345 A14 1.70702 -0.00004 0.00000 -0.00098 -0.00098 1.70604 A15 1.78755 -0.00002 0.00000 -0.00060 -0.00060 1.78695 A16 2.05291 0.00000 0.00000 0.00016 0.00016 2.05308 A17 2.05292 0.00001 0.00000 0.00013 0.00013 2.05305 A18 2.09367 -0.00001 0.00000 0.00015 0.00015 2.09381 A19 1.80898 0.00001 0.00000 -0.00047 -0.00047 1.80851 A20 1.78756 -0.00002 0.00000 -0.00060 -0.00060 1.78695 A21 1.70701 -0.00004 0.00000 -0.00097 -0.00097 1.70604 A22 2.06336 0.00001 0.00000 0.00060 0.00060 2.06396 A23 2.05878 0.00001 0.00000 0.00022 0.00022 2.05900 A24 1.96297 0.00001 0.00000 0.00049 0.00048 1.96345 A25 1.80915 -0.00001 0.00000 -0.00059 -0.00059 1.80857 A26 1.70618 0.00001 0.00000 -0.00051 -0.00051 1.70567 A27 1.78692 0.00002 0.00000 -0.00009 -0.00009 1.78683 A28 2.05904 0.00000 0.00000 0.00009 0.00009 2.05913 A29 2.06361 -0.00001 0.00000 0.00038 0.00038 2.06398 A30 1.96327 0.00000 0.00000 0.00031 0.00031 1.96358 D1 0.39495 0.00001 0.00000 -0.00056 -0.00056 0.39440 D2 2.85530 -0.00002 0.00000 0.00072 0.00072 2.85603 D3 -1.56668 -0.00001 0.00000 -0.00023 -0.00023 -1.56691 D4 3.09862 0.00001 0.00000 0.00058 0.00058 3.09920 D5 -0.72421 -0.00001 0.00000 0.00186 0.00186 -0.72236 D6 1.13699 0.00000 0.00000 0.00090 0.00090 1.13789 D7 -2.85452 -0.00003 0.00000 -0.00133 -0.00133 -2.85585 D8 -0.39550 0.00002 0.00000 0.00082 0.00082 -0.39468 D9 1.56668 0.00001 0.00000 0.00006 0.00006 1.56674 D10 0.72499 -0.00004 0.00000 -0.00245 -0.00245 0.72254 D11 -3.09917 0.00001 0.00000 -0.00030 -0.00030 -3.09947 D12 -1.13699 0.00000 0.00000 -0.00107 -0.00107 -1.13805 D13 -0.94238 -0.00001 0.00000 -0.00020 -0.00020 -0.94258 D14 1.17560 -0.00001 0.00000 -0.00048 -0.00048 1.17512 D15 -3.09771 -0.00001 0.00000 -0.00033 -0.00033 -3.09804 D16 -3.09771 -0.00001 0.00000 -0.00033 -0.00033 -3.09804 D17 -0.97973 -0.00001 0.00000 -0.00061 -0.00061 -0.98034 D18 1.03015 0.00000 0.00000 -0.00046 -0.00046 1.02969 D19 1.17560 -0.00001 0.00000 -0.00048 -0.00048 1.17513 D20 -2.98961 -0.00002 0.00000 -0.00075 -0.00075 -2.99036 D21 -0.97973 -0.00001 0.00000 -0.00060 -0.00060 -0.98034 D22 0.94249 0.00000 0.00000 0.00047 0.00047 0.94296 D23 3.09775 0.00001 0.00000 0.00068 0.00068 3.09844 D24 -1.17546 0.00000 0.00000 0.00074 0.00074 -1.17472 D25 -1.17546 0.00000 0.00000 0.00074 0.00074 -1.17472 D26 0.97980 0.00001 0.00000 0.00095 0.00095 0.98075 D27 2.98978 0.00000 0.00000 0.00101 0.00101 2.99079 D28 3.09775 0.00001 0.00000 0.00068 0.00068 3.09844 D29 -1.03017 0.00001 0.00000 0.00089 0.00089 -1.02928 D30 0.97980 0.00001 0.00000 0.00095 0.00095 0.98075 D31 1.56669 0.00001 0.00000 0.00005 0.00005 1.56674 D32 -0.39550 0.00002 0.00000 0.00082 0.00082 -0.39468 D33 -2.85452 -0.00003 0.00000 -0.00133 -0.00133 -2.85585 D34 -1.13698 0.00000 0.00000 -0.00107 -0.00107 -1.13805 D35 -3.09917 0.00001 0.00000 -0.00030 -0.00030 -3.09947 D36 0.72499 -0.00004 0.00000 -0.00245 -0.00245 0.72254 D37 -1.56669 -0.00001 0.00000 -0.00022 -0.00022 -1.56691 D38 2.85531 -0.00002 0.00000 0.00073 0.00073 2.85603 D39 0.39496 0.00001 0.00000 -0.00055 -0.00055 0.39440 D40 1.13698 0.00000 0.00000 0.00091 0.00091 1.13789 D41 -0.72421 -0.00001 0.00000 0.00186 0.00186 -0.72235 D42 3.09862 0.00001 0.00000 0.00058 0.00058 3.09920 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001816 0.001800 NO RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-2.698384D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422169 0.000400 -0.306859 2 1 0 -1.780277 0.000418 -1.336913 3 6 0 -0.958339 1.219033 0.222973 4 1 0 -1.304420 2.145649 -0.234650 5 1 0 -0.857256 1.300491 1.303778 6 6 0 -0.958813 -1.218295 0.223107 7 1 0 -0.857971 -1.299582 1.303948 8 1 0 -1.305452 -2.144832 -0.234245 9 6 0 1.422108 -0.000219 0.306929 10 1 0 1.780214 -0.000375 1.336983 11 6 0 0.958226 -1.218702 -0.223061 12 1 0 1.304468 -2.145398 0.234273 13 1 0 0.857349 -1.299925 -1.303904 14 6 0 0.958802 1.218624 -0.222879 15 1 0 0.857749 1.300146 -1.303682 16 1 0 1.305281 2.145083 0.234760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090528 0.000000 3 C 1.407454 2.143327 0.000000 4 H 2.149692 2.458342 1.089866 0.000000 5 H 2.145581 3.084706 1.088574 1.811355 0.000000 6 C 1.407402 2.143298 2.437328 3.412493 2.742708 7 H 2.145454 3.084606 2.742627 3.799503 2.600073 8 H 2.149632 2.458339 3.412496 4.290482 3.799559 9 C 2.909751 3.599651 2.675846 3.511696 2.807321 10 H 3.599650 4.452732 3.198070 4.073133 2.941021 11 C 2.675727 3.197862 3.132846 4.054450 3.460282 12 H 3.511669 4.072935 4.054604 5.043735 4.206072 13 H 2.807337 2.940926 3.460234 4.205773 4.062270 14 C 2.675845 3.198070 1.968302 2.445748 2.373910 15 H 2.807316 2.941017 2.373906 2.555911 3.120912 16 H 3.511695 4.073133 2.445748 2.651581 2.555915 6 7 8 9 10 6 C 0.000000 7 H 1.088575 0.000000 8 H 1.089863 1.811278 0.000000 9 C 2.675729 2.807339 3.511670 0.000000 10 H 3.197862 2.940927 4.072934 1.090528 0.000000 11 C 1.968275 2.374210 2.445829 1.407402 2.143298 12 H 2.445830 2.556511 2.651639 2.149631 2.458338 13 H 2.374210 3.121412 2.556510 2.145454 3.084606 14 C 3.132846 3.460235 4.054604 1.407454 2.143326 15 H 3.460279 4.062268 4.206068 2.145581 3.084706 16 H 4.054451 4.205775 5.043736 2.149692 2.458343 11 12 13 14 15 11 C 0.000000 12 H 1.089863 0.000000 13 H 1.088575 1.811278 0.000000 14 C 2.437327 3.412494 2.742626 0.000000 15 H 2.742706 3.799557 2.600071 1.088574 0.000000 16 H 3.412492 4.290481 3.799501 1.089866 1.811356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431401 -0.000053 -0.260296 2 1 0 -1.822950 -0.000122 -1.278107 3 6 0 -0.950778 1.218684 0.254106 4 1 0 -1.311814 2.145222 -0.191975 5 1 0 -0.814476 1.300175 1.331034 6 6 0 -0.950727 -1.218644 0.254262 7 1 0 -0.814630 -1.299899 1.331235 8 1 0 -1.311916 -2.145260 -0.191526 9 6 0 1.431402 -0.000058 0.260295 10 1 0 1.822949 -0.000128 1.278108 11 6 0 0.950722 -1.218646 -0.254262 12 1 0 1.311910 -2.145263 0.191525 13 1 0 0.814625 -1.299900 -1.331235 14 6 0 0.950783 1.218681 -0.254106 15 1 0 0.814476 1.300170 -1.331034 16 1 0 1.311821 2.145218 0.191974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145239 4.0695738 2.4587356 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 230.6128719420 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\g activation energy\chair frozen coordinate 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000085 -0.000009 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982993 A.U. after 8 cycles NFock= 8 Conv=0.13D-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 -0.000025323 0.000049592 -0.000037903 2 1 -0.000003695 0.000000966 0.000000918 3 6 0.000029388 0.000005093 -0.000000094 4 1 -0.000001265 -0.000000493 0.000002821 5 1 -0.000017800 -0.000007385 -0.000001858 6 6 0.000029081 -0.000049968 0.000009768 7 1 0.000011546 0.000004903 -0.000000458 8 1 0.000005870 -0.000002713 -0.000008280 9 6 0.000024993 0.000049602 0.000038029 10 1 0.000003850 0.000000978 -0.000000964 11 6 -0.000028810 -0.000050187 -0.000009783 12 1 -0.000005992 -0.000002810 0.000008248 13 1 -0.000011532 0.000004878 0.000000475 14 6 -0.000029699 0.000005396 0.000000082 15 1 0.000018100 -0.000007357 0.000001831 16 1 0.000001288 -0.000000495 -0.000002832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050187 RMS 0.000019948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055868 RMS 0.000010257 Search for a saddle point. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.03604 0.00383 0.00769 0.01097 0.01295 Eigenvalues --- 0.01487 0.02222 0.02442 0.03107 0.03136 Eigenvalues --- 0.03497 0.03535 0.04237 0.04797 0.05247 Eigenvalues --- 0.05384 0.05518 0.05569 0.05675 0.05877 Eigenvalues --- 0.06406 0.06676 0.07394 0.09799 0.12140 Eigenvalues --- 0.12689 0.12824 0.14365 0.37887 0.37964 Eigenvalues --- 0.38142 0.38691 0.38729 0.38933 0.38944 Eigenvalues --- 0.39032 0.39298 0.39377 0.39542 0.45254 Eigenvalues --- 0.52197 0.54115 Eigenvectors required to have negative eigenvalues: R6 R9 D7 A14 D42 1 -0.58768 0.54728 -0.11728 -0.11714 0.11704 D33 D4 A21 D10 D36 1 -0.11701 0.11695 -0.11686 -0.11387 -0.11368 RFO step: Lambda0=3.543865552D-09 Lambda=-1.12019814D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026814 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 -0.00001 -0.00001 2.06079 R2 2.65970 0.00001 0.00000 0.00010 0.00010 2.65980 R3 2.65960 0.00006 0.00000 0.00016 0.00016 2.65977 R4 2.05955 0.00000 0.00000 0.00001 0.00001 2.05956 R5 2.05711 0.00000 0.00000 0.00001 0.00001 2.05712 R6 3.71955 0.00000 0.00000 -0.00122 -0.00122 3.71833 R7 2.05711 0.00000 0.00000 0.00001 0.00001 2.05712 R8 2.05954 0.00000 0.00000 0.00002 0.00002 2.05956 R9 3.71950 -0.00003 0.00000 -0.00113 -0.00113 3.71837 R10 2.06080 0.00000 0.00000 -0.00001 -0.00001 2.06079 R11 2.65960 0.00006 0.00000 0.00016 0.00016 2.65977 R12 2.65970 0.00001 0.00000 0.00010 0.00010 2.65980 R13 2.05954 0.00000 0.00000 0.00002 0.00002 2.05956 R14 2.05711 0.00000 0.00000 0.00001 0.00001 2.05712 R15 2.05711 0.00000 0.00000 0.00001 0.00001 2.05712 R16 2.05955 0.00000 0.00000 0.00001 0.00001 2.05956 A1 2.05305 0.00000 0.00000 0.00009 0.00009 2.05314 A2 2.05308 0.00000 0.00000 0.00006 0.00006 2.05314 A3 2.09381 -0.00001 0.00000 -0.00019 -0.00019 2.09363 A4 2.06398 -0.00001 0.00000 -0.00007 -0.00007 2.06391 A5 2.05913 0.00000 0.00000 -0.00020 -0.00020 2.05892 A6 1.80857 0.00000 0.00000 0.00016 0.00016 1.80872 A7 1.96358 0.00000 0.00000 -0.00010 -0.00011 1.96347 A8 1.78683 0.00000 0.00000 0.00010 0.00010 1.78693 A9 1.70567 0.00000 0.00000 0.00033 0.00033 1.70601 A10 2.05900 0.00000 0.00000 -0.00004 -0.00004 2.05896 A11 2.06397 0.00000 0.00000 -0.00011 -0.00011 2.06385 A12 1.80851 0.00000 0.00000 0.00026 0.00026 1.80877 A13 1.96345 0.00000 0.00000 -0.00002 -0.00002 1.96343 A14 1.70604 -0.00001 0.00000 -0.00009 -0.00009 1.70595 A15 1.78695 0.00000 0.00000 0.00009 0.00009 1.78704 A16 2.05308 0.00000 0.00000 0.00006 0.00006 2.05314 A17 2.05305 0.00000 0.00000 0.00009 0.00009 2.05314 A18 2.09381 -0.00001 0.00000 -0.00019 -0.00019 2.09363 A19 1.80851 0.00000 0.00000 0.00026 0.00026 1.80877 A20 1.78695 0.00000 0.00000 0.00009 0.00009 1.78704 A21 1.70604 -0.00001 0.00000 -0.00009 -0.00009 1.70595 A22 2.06396 0.00000 0.00000 -0.00011 -0.00011 2.06385 A23 2.05900 0.00000 0.00000 -0.00004 -0.00004 2.05896 A24 1.96345 0.00000 0.00000 -0.00002 -0.00002 1.96343 A25 1.80857 0.00000 0.00000 0.00016 0.00016 1.80872 A26 1.70567 0.00000 0.00000 0.00034 0.00034 1.70601 A27 1.78683 0.00000 0.00000 0.00010 0.00010 1.78693 A28 2.05913 0.00000 0.00000 -0.00020 -0.00020 2.05892 A29 2.06398 -0.00001 0.00000 -0.00007 -0.00007 2.06391 A30 1.96358 0.00000 0.00000 -0.00011 -0.00011 1.96347 D1 0.39440 0.00000 0.00000 0.00007 0.00007 0.39447 D2 2.85603 -0.00001 0.00000 -0.00054 -0.00054 2.85549 D3 -1.56691 0.00000 0.00000 -0.00013 -0.00013 -1.56704 D4 3.09920 0.00000 0.00000 0.00001 0.00001 3.09921 D5 -0.72236 -0.00001 0.00000 -0.00060 -0.00060 -0.72296 D6 1.13789 -0.00001 0.00000 -0.00019 -0.00019 1.13770 D7 -2.85585 -0.00001 0.00000 0.00045 0.00045 -2.85540 D8 -0.39468 0.00000 0.00000 0.00017 0.00017 -0.39451 D9 1.56674 0.00000 0.00000 0.00041 0.00041 1.56715 D10 0.72254 -0.00001 0.00000 0.00050 0.00050 0.72304 D11 -3.09947 0.00000 0.00000 0.00022 0.00022 -3.09925 D12 -1.13805 0.00000 0.00000 0.00046 0.00046 -1.13759 D13 -0.94258 -0.00001 0.00000 -0.00032 -0.00032 -0.94290 D14 1.17512 -0.00001 0.00000 -0.00037 -0.00037 1.17476 D15 -3.09804 -0.00001 0.00000 -0.00035 -0.00035 -3.09839 D16 -3.09804 -0.00001 0.00000 -0.00035 -0.00035 -3.09839 D17 -0.98034 -0.00001 0.00000 -0.00040 -0.00040 -0.98074 D18 1.02969 0.00000 0.00000 -0.00038 -0.00038 1.02930 D19 1.17513 -0.00001 0.00000 -0.00037 -0.00037 1.17476 D20 -2.99036 -0.00001 0.00000 -0.00042 -0.00042 -2.99078 D21 -0.98034 -0.00001 0.00000 -0.00040 -0.00040 -0.98074 D22 0.94296 0.00000 0.00000 -0.00030 -0.00030 0.94267 D23 3.09844 0.00000 0.00000 -0.00027 -0.00027 3.09816 D24 -1.17472 0.00000 0.00000 -0.00030 -0.00030 -1.17502 D25 -1.17472 0.00000 0.00000 -0.00030 -0.00030 -1.17502 D26 0.98075 0.00000 0.00000 -0.00027 -0.00027 0.98048 D27 2.99079 0.00000 0.00000 -0.00030 -0.00030 2.99049 D28 3.09844 0.00000 0.00000 -0.00027 -0.00027 3.09816 D29 -1.02928 0.00000 0.00000 -0.00025 -0.00025 -1.02953 D30 0.98075 0.00000 0.00000 -0.00028 -0.00028 0.98048 D31 1.56674 0.00000 0.00000 0.00041 0.00041 1.56715 D32 -0.39468 0.00000 0.00000 0.00018 0.00018 -0.39451 D33 -2.85585 -0.00001 0.00000 0.00045 0.00045 -2.85540 D34 -1.13805 0.00000 0.00000 0.00046 0.00046 -1.13759 D35 -3.09947 0.00000 0.00000 0.00022 0.00022 -3.09925 D36 0.72254 -0.00001 0.00000 0.00050 0.00050 0.72304 D37 -1.56691 0.00000 0.00000 -0.00013 -0.00013 -1.56704 D38 2.85603 -0.00001 0.00000 -0.00055 -0.00055 2.85549 D39 0.39440 0.00000 0.00000 0.00007 0.00007 0.39447 D40 1.13789 -0.00001 0.00000 -0.00019 -0.00019 1.13770 D41 -0.72235 -0.00001 0.00000 -0.00060 -0.00060 -0.72296 D42 3.09920 0.00000 0.00000 0.00001 0.00001 3.09921 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000767 0.001800 YES RMS Displacement 0.000268 0.001200 YES Predicted change in Energy=-5.423815D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4074 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9683 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9683 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4074 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.631 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6327 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9667 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2575 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9794 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6232 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.5046 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3777 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.728 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9721 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2565 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6199 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4974 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7487 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3849 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6327 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.631 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9666 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.62 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3849 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7487 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2565 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.972 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4975 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6233 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7277 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3777 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9794 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2576 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.5046 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.5974 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6384 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7774 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5711 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.388 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.1963 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6283 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6133 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7676 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.3984 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5866 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.2057 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.0057 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 67.3297 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.5046 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5045 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.1691 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 58.9966 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.3297 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -171.3349 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.1691 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0279 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.5273 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -67.3063 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -67.3063 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.1931 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 171.3595 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.5273 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -58.9733 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.1931 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7674 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6136 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6284 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.2057 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.5867 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.3985 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7772 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 163.6387 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 22.5976 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1963 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.3878 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) 177.5711 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422169 0.000400 -0.306859 2 1 0 -1.780277 0.000418 -1.336913 3 6 0 -0.958339 1.219033 0.222973 4 1 0 -1.304420 2.145649 -0.234650 5 1 0 -0.857256 1.300491 1.303778 6 6 0 -0.958813 -1.218295 0.223107 7 1 0 -0.857971 -1.299582 1.303948 8 1 0 -1.305452 -2.144832 -0.234245 9 6 0 1.422108 -0.000219 0.306929 10 1 0 1.780214 -0.000375 1.336983 11 6 0 0.958226 -1.218702 -0.223061 12 1 0 1.304468 -2.145398 0.234273 13 1 0 0.857349 -1.299925 -1.303904 14 6 0 0.958802 1.218624 -0.222879 15 1 0 0.857749 1.300146 -1.303682 16 1 0 1.305281 2.145083 0.234760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090528 0.000000 3 C 1.407454 2.143327 0.000000 4 H 2.149692 2.458342 1.089866 0.000000 5 H 2.145581 3.084706 1.088574 1.811355 0.000000 6 C 1.407402 2.143298 2.437328 3.412493 2.742708 7 H 2.145454 3.084606 2.742627 3.799503 2.600073 8 H 2.149632 2.458339 3.412496 4.290482 3.799559 9 C 2.909751 3.599651 2.675846 3.511696 2.807321 10 H 3.599650 4.452732 3.198070 4.073133 2.941021 11 C 2.675727 3.197862 3.132846 4.054450 3.460282 12 H 3.511669 4.072935 4.054604 5.043735 4.206072 13 H 2.807337 2.940926 3.460234 4.205773 4.062270 14 C 2.675845 3.198070 1.968302 2.445748 2.373910 15 H 2.807316 2.941017 2.373906 2.555911 3.120912 16 H 3.511695 4.073133 2.445748 2.651581 2.555915 6 7 8 9 10 6 C 0.000000 7 H 1.088575 0.000000 8 H 1.089863 1.811278 0.000000 9 C 2.675729 2.807339 3.511670 0.000000 10 H 3.197862 2.940927 4.072934 1.090528 0.000000 11 C 1.968275 2.374210 2.445829 1.407402 2.143298 12 H 2.445830 2.556511 2.651639 2.149631 2.458338 13 H 2.374210 3.121412 2.556510 2.145454 3.084606 14 C 3.132846 3.460235 4.054604 1.407454 2.143326 15 H 3.460279 4.062268 4.206068 2.145581 3.084706 16 H 4.054451 4.205775 5.043736 2.149692 2.458343 11 12 13 14 15 11 C 0.000000 12 H 1.089863 0.000000 13 H 1.088575 1.811278 0.000000 14 C 2.437327 3.412494 2.742626 0.000000 15 H 2.742706 3.799557 2.600071 1.088574 0.000000 16 H 3.412492 4.290481 3.799501 1.089866 1.811356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431401 -0.000053 -0.260296 2 1 0 -1.822950 -0.000122 -1.278107 3 6 0 -0.950778 1.218684 0.254106 4 1 0 -1.311814 2.145222 -0.191975 5 1 0 -0.814476 1.300175 1.331034 6 6 0 -0.950727 -1.218644 0.254262 7 1 0 -0.814630 -1.299899 1.331235 8 1 0 -1.311916 -2.145260 -0.191526 9 6 0 1.431402 -0.000058 0.260295 10 1 0 1.822949 -0.000128 1.278108 11 6 0 0.950722 -1.218646 -0.254262 12 1 0 1.311910 -2.145263 0.191525 13 1 0 0.814625 -1.299900 -1.331235 14 6 0 0.950783 1.218681 -0.254106 15 1 0 0.814476 1.300170 -1.331034 16 1 0 1.311821 2.145218 0.191974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145239 4.0695738 2.4587356 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80652 -0.74819 -0.69937 -0.62961 Alpha occ. eigenvalues -- -0.55615 -0.54153 -0.46973 -0.44896 -0.43222 Alpha occ. eigenvalues -- -0.40028 -0.37180 -0.36417 -0.35734 -0.34745 Alpha occ. eigenvalues -- -0.33449 -0.26402 -0.19356 Alpha virt. eigenvalues -- -0.01112 0.06334 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14647 0.15194 0.15431 0.18922 0.19151 Alpha virt. eigenvalues -- 0.19793 0.19915 0.22335 0.30424 0.31675 Alpha virt. eigenvalues -- 0.35237 0.35289 0.50255 0.51130 0.51634 Alpha virt. eigenvalues -- 0.52399 0.57503 0.57616 0.60942 0.62539 Alpha virt. eigenvalues -- 0.63436 0.64912 0.66888 0.74321 0.74744 Alpha virt. eigenvalues -- 0.79553 0.80643 0.81033 0.83904 0.85959 Alpha virt. eigenvalues -- 0.86128 0.87827 0.90601 0.93795 0.94172 Alpha virt. eigenvalues -- 0.94241 0.96057 0.97654 1.04824 1.16478 Alpha virt. eigenvalues -- 1.17987 1.22316 1.24442 1.37524 1.39596 Alpha virt. eigenvalues -- 1.40535 1.52926 1.56346 1.58510 1.71512 Alpha virt. eigenvalues -- 1.73403 1.74573 1.80023 1.80901 1.89200 Alpha virt. eigenvalues -- 1.95351 2.01546 2.03997 2.08495 2.08583 Alpha virt. eigenvalues -- 2.09161 2.24250 2.24529 2.26390 2.27468 Alpha virt. eigenvalues -- 2.28680 2.29605 2.30984 2.47315 2.51663 Alpha virt. eigenvalues -- 2.58617 2.59391 2.76192 2.79167 2.81342 Alpha virt. eigenvalues -- 2.84737 4.14471 4.25312 4.26650 4.42161 Alpha virt. eigenvalues -- 4.42263 4.50736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831232 0.377851 0.552928 -0.028094 -0.033087 0.552924 2 H 0.377851 0.616949 -0.053274 -0.007270 0.005619 -0.053279 3 C 0.552928 -0.053274 5.092111 0.359574 0.375385 -0.047601 4 H -0.028094 -0.007270 0.359574 0.577341 -0.041723 0.005477 5 H -0.033087 0.005619 0.375385 -0.041723 0.575583 -0.008051 6 C 0.552924 -0.053279 -0.047601 0.005477 -0.008051 5.092060 7 H -0.033098 0.005620 -0.008055 -0.000121 0.004808 0.375386 8 H -0.028093 -0.007272 0.005477 -0.000204 -0.000121 0.359572 9 C -0.055213 -0.000546 -0.040014 0.002168 -0.007648 -0.040015 10 H -0.000546 0.000027 -0.001119 -0.000048 0.001523 -0.001120 11 C -0.040015 -0.001120 -0.021652 0.000564 -0.000149 0.148671 12 H 0.002168 -0.000048 0.000564 -0.000002 -0.000044 -0.009376 13 H -0.007646 0.001523 -0.000149 -0.000044 0.000066 -0.023368 14 C -0.040014 -0.001119 0.148645 -0.009378 -0.023380 -0.021652 15 H -0.007648 0.001523 -0.023380 -0.002090 0.002408 -0.000149 16 H 0.002168 -0.000048 -0.009378 -0.000785 -0.002090 0.000564 7 8 9 10 11 12 1 C -0.033098 -0.028093 -0.055213 -0.000546 -0.040015 0.002168 2 H 0.005620 -0.007272 -0.000546 0.000027 -0.001120 -0.000048 3 C -0.008055 0.005477 -0.040014 -0.001119 -0.021652 0.000564 4 H -0.000121 -0.000204 0.002168 -0.000048 0.000564 -0.000002 5 H 0.004808 -0.000121 -0.007648 0.001523 -0.000149 -0.000044 6 C 0.375386 0.359572 -0.040015 -0.001120 0.148671 -0.009376 7 H 0.575601 -0.041730 -0.007646 0.001523 -0.023368 -0.002086 8 H -0.041730 0.577347 0.002168 -0.000048 -0.009376 -0.000786 9 C -0.007646 0.002168 4.831232 0.377851 0.552924 -0.028093 10 H 0.001523 -0.000048 0.377851 0.616949 -0.053279 -0.007272 11 C -0.023368 -0.009376 0.552924 -0.053279 5.092061 0.359572 12 H -0.002086 -0.000786 -0.028093 -0.007272 0.359572 0.577347 13 H 0.002407 -0.002086 -0.033098 0.005620 0.375386 -0.041730 14 C -0.000149 0.000564 0.552928 -0.053274 -0.047601 0.005477 15 H 0.000066 -0.000044 -0.033087 0.005619 -0.008051 -0.000121 16 H -0.000044 -0.000002 -0.028094 -0.007270 0.005477 -0.000204 13 14 15 16 1 C -0.007646 -0.040014 -0.007648 0.002168 2 H 0.001523 -0.001119 0.001523 -0.000048 3 C -0.000149 0.148645 -0.023380 -0.009378 4 H -0.000044 -0.009378 -0.002090 -0.000785 5 H 0.000066 -0.023380 0.002408 -0.002090 6 C -0.023368 -0.021652 -0.000149 0.000564 7 H 0.002407 -0.000149 0.000066 -0.000044 8 H -0.002086 0.000564 -0.000044 -0.000002 9 C -0.033098 0.552928 -0.033087 -0.028094 10 H 0.005620 -0.053274 0.005619 -0.007270 11 C 0.375386 -0.047601 -0.008051 0.005477 12 H -0.041730 0.005477 -0.000121 -0.000204 13 H 0.575601 -0.008055 0.004808 -0.000121 14 C -0.008055 5.092110 0.375385 0.359574 15 H 0.004808 0.375385 0.575583 -0.041723 16 H -0.000121 0.359574 -0.041723 0.577341 Mulliken charges: 1 1 C -0.045818 2 H 0.114865 3 C -0.330062 4 H 0.144635 5 H 0.150900 6 C -0.330040 7 H 0.150886 8 H 0.144634 9 C -0.045818 10 H 0.114865 11 C -0.330041 12 H 0.144634 13 H 0.150886 14 C -0.330062 15 H 0.150900 16 H 0.144635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069047 3 C -0.034527 6 C -0.034520 9 C 0.069047 11 C -0.034520 14 C -0.034527 Electronic spatial extent (au): = 571.1490 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= -42.3965 YY= -35.5124 ZZ= -36.3834 XY= 0.0000 XZ= 1.6702 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5851 ZZ= 1.7140 XY= 0.0000 XZ= 1.6702 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0003 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0025 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0006 YYZ= 0.0000 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.1257 YYYY= -319.8299 ZZZZ= -91.2976 XXXY= 0.0001 XXXZ= 10.2042 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4139 ZZZY= 0.0000 XXYY= -111.4236 XXZZ= -73.1293 YYZZ= -70.6270 XXYZ= 0.0000 YYXZ= 3.3173 ZZXY= 0.0000 N-N= 2.306128719420D+02 E-N=-1.003361081965D+03 KE= 2.321957016023D+02 1|1| IMPERIAL COLLEGE-CHWS-265|FTS|RB3LYP|6-31G(d)|C6H10|YQ711|02-Dec- 2013|0||# opt=(calcfc,ts,noeigen) freq b3lyp/6-31g(d) geom=connectivit y||Title Card Required||0,1|C,-1.4221694526,0.0003995113,-0.3068591294 |H,-1.7802771981,0.0004176236,-1.3369127983|C,-0.95833924,1.2190329016 ,0.2229730415|H,-1.3044195787,2.1456492068,-0.2346495428|H,-0.85725578 94,1.3004910282,1.3037784043|C,-0.9588134569,-1.2182949628,0.223107132 2|H,-0.8579708882,-1.299582365,1.3039484062|H,-1.3054520566,-2.1448324 882,-0.2342454922|C,1.4221081624,-0.0002185611,0.3069291101|H,1.780214 0621,-0.000375083,1.3369834056|C,0.9582261085,-1.2187023788,-0.2230611 528|H,1.3044675331,-2.1453976875,0.2342726472|H,0.8573485228,-1.299924 5066,-1.3039040776|C,0.9588017043,1.2186243156,-0.222878839|H,0.857748 8648,1.300146116,-1.3036822145|H,1.3052806626,2.1450833498,0.234760489 6||Version=EM64W-G09RevD.01|State=1-A|HF=-234.556983|RMSD=1.340e-009|R MSF=1.995e-005|Dipole=-0.000002,0.0000163,-0.0000001|Quadrupole=-3.272 549,1.9219277,1.3506212,0.0011068,1.0931746,-0.0002299|PG=C01 [X(C6H10 )]||@ A FOOL CAN ASK MORE QUESTIONS THAN A WISE MAN CAN ANSWER. Job cpu time: 0 days 0 hours 3 minutes 3.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 15:47:45 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\g activation energy\chair frozen coordinate 6-31G.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4221694526,0.0003995113,-0.3068591294 H,0,-1.7802771981,0.0004176236,-1.3369127983 C,0,-0.95833924,1.2190329016,0.2229730415 H,0,-1.3044195787,2.1456492068,-0.2346495428 H,0,-0.8572557894,1.3004910282,1.3037784043 C,0,-0.9588134569,-1.2182949628,0.2231071322 H,0,-0.8579708882,-1.299582365,1.3039484062 H,0,-1.3054520566,-2.1448324882,-0.2342454922 C,0,1.4221081624,-0.0002185611,0.3069291101 H,0,1.7802140621,-0.000375083,1.3369834056 C,0,0.9582261085,-1.2187023788,-0.2230611528 H,0,1.3044675331,-2.1453976875,0.2342726472 H,0,0.8573485228,-1.2999245066,-1.3039040776 C,0,0.9588017043,1.2186243156,-0.222878839 H,0,0.8577488648,1.300146116,-1.3036822145 H,0,1.3052806626,2.1450833498,0.2347604896 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4075 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.4074 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0899 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0886 calculate D2E/DX2 analytically ! ! R6 R(3,14) 1.9683 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0886 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.0899 calculate D2E/DX2 analytically ! ! R9 R(6,11) 1.9683 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0905 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.4074 calculate D2E/DX2 analytically ! ! R12 R(9,14) 1.4075 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0899 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0886 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0886 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0899 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.631 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 117.6327 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 119.9667 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.2575 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 117.9794 calculate D2E/DX2 analytically ! ! A6 A(1,3,14) 103.6232 calculate D2E/DX2 analytically ! ! A7 A(4,3,5) 112.5046 calculate D2E/DX2 analytically ! ! A8 A(4,3,14) 102.3777 calculate D2E/DX2 analytically ! ! A9 A(5,3,14) 97.728 calculate D2E/DX2 analytically ! ! A10 A(1,6,7) 117.9721 calculate D2E/DX2 analytically ! ! A11 A(1,6,8) 118.2565 calculate D2E/DX2 analytically ! ! A12 A(1,6,11) 103.6199 calculate D2E/DX2 analytically ! ! A13 A(7,6,8) 112.4974 calculate D2E/DX2 analytically ! ! A14 A(7,6,11) 97.7487 calculate D2E/DX2 analytically ! ! A15 A(8,6,11) 102.3849 calculate D2E/DX2 analytically ! ! A16 A(10,9,11) 117.6327 calculate D2E/DX2 analytically ! ! A17 A(10,9,14) 117.631 calculate D2E/DX2 analytically ! ! A18 A(11,9,14) 119.9666 calculate D2E/DX2 analytically ! ! A19 A(6,11,9) 103.62 calculate D2E/DX2 analytically ! ! A20 A(6,11,12) 102.3849 calculate D2E/DX2 analytically ! ! A21 A(6,11,13) 97.7487 calculate D2E/DX2 analytically ! ! A22 A(9,11,12) 118.2565 calculate D2E/DX2 analytically ! ! A23 A(9,11,13) 117.972 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 112.4975 calculate D2E/DX2 analytically ! ! A25 A(3,14,9) 103.6233 calculate D2E/DX2 analytically ! ! A26 A(3,14,15) 97.7277 calculate D2E/DX2 analytically ! ! A27 A(3,14,16) 102.3777 calculate D2E/DX2 analytically ! ! A28 A(9,14,15) 117.9794 calculate D2E/DX2 analytically ! ! A29 A(9,14,16) 118.2576 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 112.5046 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 22.5974 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 163.6384 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,14) -89.7774 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,4) 177.5711 calculate D2E/DX2 analytically ! ! D5 D(6,1,3,5) -41.388 calculate D2E/DX2 analytically ! ! D6 D(6,1,3,14) 65.1963 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,7) -163.6283 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,8) -22.6133 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,11) 89.7676 calculate D2E/DX2 analytically ! ! D10 D(3,1,6,7) 41.3984 calculate D2E/DX2 analytically ! ! D11 D(3,1,6,8) -177.5866 calculate D2E/DX2 analytically ! ! D12 D(3,1,6,11) -65.2057 calculate D2E/DX2 analytically ! ! D13 D(1,3,14,9) -54.0057 calculate D2E/DX2 analytically ! ! D14 D(1,3,14,15) 67.3297 calculate D2E/DX2 analytically ! ! D15 D(1,3,14,16) -177.5046 calculate D2E/DX2 analytically ! ! D16 D(4,3,14,9) -177.5045 calculate D2E/DX2 analytically ! ! D17 D(4,3,14,15) -56.1691 calculate D2E/DX2 analytically ! ! D18 D(4,3,14,16) 58.9966 calculate D2E/DX2 analytically ! ! D19 D(5,3,14,9) 67.3297 calculate D2E/DX2 analytically ! ! D20 D(5,3,14,15) -171.3349 calculate D2E/DX2 analytically ! ! D21 D(5,3,14,16) -56.1691 calculate D2E/DX2 analytically ! ! D22 D(1,6,11,9) 54.0279 calculate D2E/DX2 analytically ! ! D23 D(1,6,11,12) 177.5273 calculate D2E/DX2 analytically ! ! D24 D(1,6,11,13) -67.3063 calculate D2E/DX2 analytically ! ! D25 D(7,6,11,9) -67.3063 calculate D2E/DX2 analytically ! ! D26 D(7,6,11,12) 56.1931 calculate D2E/DX2 analytically ! ! D27 D(7,6,11,13) 171.3595 calculate D2E/DX2 analytically ! ! D28 D(8,6,11,9) 177.5273 calculate D2E/DX2 analytically ! ! D29 D(8,6,11,12) -58.9733 calculate D2E/DX2 analytically ! ! D30 D(8,6,11,13) 56.1931 calculate D2E/DX2 analytically ! ! D31 D(10,9,11,6) 89.7674 calculate D2E/DX2 analytically ! ! D32 D(10,9,11,12) -22.6136 calculate D2E/DX2 analytically ! ! D33 D(10,9,11,13) -163.6284 calculate D2E/DX2 analytically ! ! D34 D(14,9,11,6) -65.2057 calculate D2E/DX2 analytically ! ! D35 D(14,9,11,12) -177.5867 calculate D2E/DX2 analytically ! ! D36 D(14,9,11,13) 41.3985 calculate D2E/DX2 analytically ! ! D37 D(10,9,14,3) -89.7772 calculate D2E/DX2 analytically ! ! D38 D(10,9,14,15) 163.6387 calculate D2E/DX2 analytically ! ! D39 D(10,9,14,16) 22.5976 calculate D2E/DX2 analytically ! ! D40 D(11,9,14,3) 65.1963 calculate D2E/DX2 analytically ! ! D41 D(11,9,14,15) -41.3878 calculate D2E/DX2 analytically ! ! D42 D(11,9,14,16) 177.5711 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.422169 0.000400 -0.306859 2 1 0 -1.780277 0.000418 -1.336913 3 6 0 -0.958339 1.219033 0.222973 4 1 0 -1.304420 2.145649 -0.234650 5 1 0 -0.857256 1.300491 1.303778 6 6 0 -0.958813 -1.218295 0.223107 7 1 0 -0.857971 -1.299582 1.303948 8 1 0 -1.305452 -2.144832 -0.234245 9 6 0 1.422108 -0.000219 0.306929 10 1 0 1.780214 -0.000375 1.336983 11 6 0 0.958226 -1.218702 -0.223061 12 1 0 1.304468 -2.145398 0.234273 13 1 0 0.857349 -1.299925 -1.303904 14 6 0 0.958802 1.218624 -0.222879 15 1 0 0.857749 1.300146 -1.303682 16 1 0 1.305281 2.145083 0.234760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.090528 0.000000 3 C 1.407454 2.143327 0.000000 4 H 2.149692 2.458342 1.089866 0.000000 5 H 2.145581 3.084706 1.088574 1.811355 0.000000 6 C 1.407402 2.143298 2.437328 3.412493 2.742708 7 H 2.145454 3.084606 2.742627 3.799503 2.600073 8 H 2.149632 2.458339 3.412496 4.290482 3.799559 9 C 2.909751 3.599651 2.675846 3.511696 2.807321 10 H 3.599650 4.452732 3.198070 4.073133 2.941021 11 C 2.675727 3.197862 3.132846 4.054450 3.460282 12 H 3.511669 4.072935 4.054604 5.043735 4.206072 13 H 2.807337 2.940926 3.460234 4.205773 4.062270 14 C 2.675845 3.198070 1.968302 2.445748 2.373910 15 H 2.807316 2.941017 2.373906 2.555911 3.120912 16 H 3.511695 4.073133 2.445748 2.651581 2.555915 6 7 8 9 10 6 C 0.000000 7 H 1.088575 0.000000 8 H 1.089863 1.811278 0.000000 9 C 2.675729 2.807339 3.511670 0.000000 10 H 3.197862 2.940927 4.072934 1.090528 0.000000 11 C 1.968275 2.374210 2.445829 1.407402 2.143298 12 H 2.445830 2.556511 2.651639 2.149631 2.458338 13 H 2.374210 3.121412 2.556510 2.145454 3.084606 14 C 3.132846 3.460235 4.054604 1.407454 2.143326 15 H 3.460279 4.062268 4.206068 2.145581 3.084706 16 H 4.054451 4.205775 5.043736 2.149692 2.458343 11 12 13 14 15 11 C 0.000000 12 H 1.089863 0.000000 13 H 1.088575 1.811278 0.000000 14 C 2.437327 3.412494 2.742626 0.000000 15 H 2.742706 3.799557 2.600071 1.088574 0.000000 16 H 3.412492 4.290481 3.799501 1.089866 1.811356 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431401 -0.000053 -0.260296 2 1 0 -1.822950 -0.000122 -1.278107 3 6 0 -0.950778 1.218684 0.254106 4 1 0 -1.311814 2.145222 -0.191975 5 1 0 -0.814476 1.300175 1.331034 6 6 0 -0.950727 -1.218644 0.254262 7 1 0 -0.814630 -1.299899 1.331235 8 1 0 -1.311916 -2.145260 -0.191526 9 6 0 1.431402 -0.000058 0.260295 10 1 0 1.822949 -0.000128 1.278108 11 6 0 0.950722 -1.218646 -0.254262 12 1 0 1.311910 -2.145263 0.191525 13 1 0 0.814625 -1.299900 -1.331235 14 6 0 0.950783 1.218681 -0.254106 15 1 0 0.814476 1.300170 -1.331034 16 1 0 1.311821 2.145218 0.191974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5145239 4.0695738 2.4587356 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 230.6128719420 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: "\\ic.ac.uk\homes\yq711\Desktop\phy com\chair and boat\g activation energy\chair frozen coordinate 6-31G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19626819. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.556982993 A.U. after 1 cycles NFock= 1 Conv=0.11D-08 -V/T= 2.0102 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19573683. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.25D+02 8.84D+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= 2.03D+01 8.83D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 1.11D-01 7.20D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 1.81D-04 2.60D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 1.09D-07 7.16D-05. 21 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.98D-11 1.21D-06. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.50D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 264 with 51 vectors. Isotropic polarizability for W= 0.000000 67.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.18656 -10.18655 -10.18654 -10.18653 -10.16937 Alpha occ. eigenvalues -- -10.16937 -0.80652 -0.74819 -0.69937 -0.62961 Alpha occ. eigenvalues -- -0.55615 -0.54153 -0.46973 -0.44896 -0.43222 Alpha occ. eigenvalues -- -0.40028 -0.37180 -0.36417 -0.35734 -0.34745 Alpha occ. eigenvalues -- -0.33449 -0.26402 -0.19356 Alpha virt. eigenvalues -- -0.01112 0.06334 0.10945 0.11177 0.13036 Alpha virt. eigenvalues -- 0.14647 0.15194 0.15431 0.18922 0.19151 Alpha virt. eigenvalues -- 0.19793 0.19915 0.22335 0.30424 0.31675 Alpha virt. eigenvalues -- 0.35237 0.35289 0.50255 0.51130 0.51634 Alpha virt. eigenvalues -- 0.52399 0.57503 0.57616 0.60942 0.62539 Alpha virt. eigenvalues -- 0.63436 0.64912 0.66888 0.74321 0.74744 Alpha virt. eigenvalues -- 0.79553 0.80643 0.81033 0.83904 0.85959 Alpha virt. eigenvalues -- 0.86128 0.87827 0.90601 0.93795 0.94172 Alpha virt. eigenvalues -- 0.94241 0.96057 0.97654 1.04824 1.16478 Alpha virt. eigenvalues -- 1.17987 1.22316 1.24442 1.37524 1.39596 Alpha virt. eigenvalues -- 1.40535 1.52926 1.56346 1.58510 1.71512 Alpha virt. eigenvalues -- 1.73403 1.74573 1.80023 1.80901 1.89200 Alpha virt. eigenvalues -- 1.95351 2.01546 2.03997 2.08495 2.08583 Alpha virt. eigenvalues -- 2.09161 2.24250 2.24529 2.26390 2.27468 Alpha virt. eigenvalues -- 2.28680 2.29605 2.30984 2.47315 2.51663 Alpha virt. eigenvalues -- 2.58617 2.59391 2.76192 2.79167 2.81342 Alpha virt. eigenvalues -- 2.84737 4.14471 4.25312 4.26650 4.42161 Alpha virt. eigenvalues -- 4.42263 4.50736 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.831232 0.377851 0.552928 -0.028094 -0.033087 0.552924 2 H 0.377851 0.616949 -0.053274 -0.007270 0.005619 -0.053279 3 C 0.552928 -0.053274 5.092111 0.359574 0.375385 -0.047601 4 H -0.028094 -0.007270 0.359574 0.577341 -0.041723 0.005477 5 H -0.033087 0.005619 0.375385 -0.041723 0.575583 -0.008051 6 C 0.552924 -0.053279 -0.047601 0.005477 -0.008051 5.092060 7 H -0.033098 0.005620 -0.008055 -0.000121 0.004808 0.375386 8 H -0.028093 -0.007272 0.005477 -0.000204 -0.000121 0.359572 9 C -0.055213 -0.000546 -0.040014 0.002168 -0.007648 -0.040015 10 H -0.000546 0.000027 -0.001119 -0.000048 0.001523 -0.001120 11 C -0.040015 -0.001120 -0.021652 0.000564 -0.000149 0.148671 12 H 0.002168 -0.000048 0.000564 -0.000002 -0.000044 -0.009376 13 H -0.007646 0.001523 -0.000149 -0.000044 0.000066 -0.023368 14 C -0.040014 -0.001119 0.148645 -0.009378 -0.023380 -0.021652 15 H -0.007648 0.001523 -0.023380 -0.002090 0.002408 -0.000149 16 H 0.002168 -0.000048 -0.009378 -0.000785 -0.002090 0.000564 7 8 9 10 11 12 1 C -0.033098 -0.028093 -0.055213 -0.000546 -0.040015 0.002168 2 H 0.005620 -0.007272 -0.000546 0.000027 -0.001120 -0.000048 3 C -0.008055 0.005477 -0.040014 -0.001119 -0.021652 0.000564 4 H -0.000121 -0.000204 0.002168 -0.000048 0.000564 -0.000002 5 H 0.004808 -0.000121 -0.007648 0.001523 -0.000149 -0.000044 6 C 0.375386 0.359572 -0.040015 -0.001120 0.148671 -0.009376 7 H 0.575601 -0.041730 -0.007646 0.001523 -0.023368 -0.002086 8 H -0.041730 0.577347 0.002168 -0.000048 -0.009376 -0.000786 9 C -0.007646 0.002168 4.831232 0.377851 0.552924 -0.028093 10 H 0.001523 -0.000048 0.377851 0.616949 -0.053279 -0.007272 11 C -0.023368 -0.009376 0.552924 -0.053279 5.092061 0.359572 12 H -0.002086 -0.000786 -0.028093 -0.007272 0.359572 0.577347 13 H 0.002407 -0.002086 -0.033098 0.005620 0.375386 -0.041730 14 C -0.000149 0.000564 0.552928 -0.053274 -0.047601 0.005477 15 H 0.000066 -0.000044 -0.033087 0.005619 -0.008051 -0.000121 16 H -0.000044 -0.000002 -0.028094 -0.007270 0.005477 -0.000204 13 14 15 16 1 C -0.007646 -0.040014 -0.007648 0.002168 2 H 0.001523 -0.001119 0.001523 -0.000048 3 C -0.000149 0.148645 -0.023380 -0.009378 4 H -0.000044 -0.009378 -0.002090 -0.000785 5 H 0.000066 -0.023380 0.002408 -0.002090 6 C -0.023368 -0.021652 -0.000149 0.000564 7 H 0.002407 -0.000149 0.000066 -0.000044 8 H -0.002086 0.000564 -0.000044 -0.000002 9 C -0.033098 0.552928 -0.033087 -0.028094 10 H 0.005620 -0.053274 0.005619 -0.007270 11 C 0.375386 -0.047601 -0.008051 0.005477 12 H -0.041730 0.005477 -0.000121 -0.000204 13 H 0.575601 -0.008055 0.004808 -0.000121 14 C -0.008055 5.092110 0.375385 0.359574 15 H 0.004808 0.375385 0.575583 -0.041723 16 H -0.000121 0.359574 -0.041723 0.577341 Mulliken charges: 1 1 C -0.045818 2 H 0.114865 3 C -0.330062 4 H 0.144635 5 H 0.150900 6 C -0.330040 7 H 0.150886 8 H 0.144634 9 C -0.045818 10 H 0.114865 11 C -0.330041 12 H 0.144634 13 H 0.150886 14 C -0.330062 15 H 0.150900 16 H 0.144635 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.069047 3 C -0.034527 6 C -0.034520 9 C 0.069047 11 C -0.034520 14 C -0.034527 APT charges: 1 1 C -0.199512 2 H 0.009209 3 C 0.126181 4 H -0.001763 5 H -0.029272 6 C 0.126215 7 H -0.029292 8 H -0.001766 9 C -0.199513 10 H 0.009209 11 C 0.126215 12 H -0.001766 13 H -0.029292 14 C 0.126181 15 H -0.029272 16 H -0.001763 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.190303 3 C 0.095146 6 C 0.095157 9 C -0.190304 11 C 0.095158 14 C 0.095147 Electronic spatial extent (au): = 571.1490 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= -42.3965 YY= -35.5124 ZZ= -36.3834 XY= 0.0000 XZ= 1.6702 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.2991 YY= 2.5851 ZZ= 1.7140 XY= 0.0000 XZ= 1.6702 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0003 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0025 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0006 YYZ= 0.0000 XYZ= 0.0014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.1257 YYYY= -319.8299 ZZZZ= -91.2976 XXXY= 0.0001 XXXZ= 10.2042 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.4139 ZZZY= 0.0000 XXYY= -111.4236 XXZZ= -73.1293 YYZZ= -70.6270 XXYZ= 0.0000 YYXZ= 3.3173 ZZXY= 0.0000 N-N= 2.306128719420D+02 E-N=-1.003361082089D+03 KE= 2.321957016727D+02 Exact polarizability: 72.849 0.000 75.914 6.011 0.000 53.236 Approx polarizability: 136.504 0.000 119.621 14.492 0.000 78.983 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -565.6459 -0.0007 -0.0005 0.0008 21.6654 27.3013 Low frequencies --- 39.8572 194.4387 267.6764 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.5228532 1.9459588 0.4003155 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -565.6459 194.4387 267.6428 Red. masses -- 10.4770 2.1452 7.9608 Frc consts -- 1.9750 0.0478 0.3360 IR Inten -- 0.0800 0.8670 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 0.00 0.06 0.00 0.14 0.00 0.00 2 1 0.00 -0.03 0.00 0.00 0.21 0.00 0.16 0.00 0.00 3 6 0.45 0.04 -0.08 0.04 -0.03 0.15 0.38 0.00 -0.08 4 1 0.14 -0.03 0.01 0.01 0.05 0.33 0.24 -0.02 -0.03 5 1 -0.11 0.03 0.01 0.17 -0.20 0.15 0.14 0.04 -0.04 6 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 0.38 0.00 -0.08 7 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 0.14 -0.04 -0.04 8 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 0.24 0.02 -0.03 9 6 0.00 -0.07 0.00 0.00 0.06 0.00 -0.14 0.00 0.00 10 1 0.00 -0.03 0.00 0.00 0.21 0.00 -0.16 0.00 0.00 11 6 0.45 0.04 -0.08 0.04 -0.03 0.15 -0.38 0.00 0.08 12 1 0.14 -0.03 0.01 0.01 0.05 0.33 -0.24 0.02 0.03 13 1 -0.11 0.03 0.01 0.17 -0.20 0.15 -0.14 -0.04 0.04 14 6 -0.45 0.04 0.08 -0.04 -0.03 -0.15 -0.38 0.00 0.08 15 1 0.11 0.03 -0.01 -0.17 -0.20 -0.15 -0.14 0.04 0.04 16 1 -0.14 -0.03 -0.01 -0.01 0.05 -0.33 -0.24 -0.02 0.03 4 5 6 A A A Frequencies -- 375.5850 387.5885 439.3371 Red. masses -- 1.9547 4.2989 1.7818 Frc consts -- 0.1625 0.3805 0.2026 IR Inten -- 3.3056 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.00 0.15 0.00 0.12 0.00 -0.01 0.00 0.11 2 1 -0.35 0.00 0.25 0.00 0.11 0.00 -0.16 0.00 0.16 3 6 0.04 0.06 -0.06 -0.19 0.17 0.04 -0.01 0.09 -0.06 4 1 -0.03 -0.02 -0.18 -0.14 0.14 -0.06 -0.07 -0.04 -0.27 5 1 0.16 0.26 -0.09 -0.26 0.24 0.05 -0.03 0.34 -0.08 6 6 0.04 -0.06 -0.06 0.19 0.17 -0.04 -0.01 -0.09 -0.06 7 1 0.16 -0.26 -0.09 0.26 0.24 -0.05 -0.03 -0.34 -0.08 8 1 -0.03 0.02 -0.18 0.14 0.14 0.06 -0.07 0.03 -0.27 9 6 -0.07 0.00 0.15 0.00 -0.12 0.00 0.01 0.00 -0.11 10 1 -0.35 0.00 0.25 0.00 -0.11 0.00 0.16 0.00 -0.16 11 6 0.04 0.06 -0.06 0.19 -0.17 -0.04 0.01 -0.09 0.06 12 1 -0.03 -0.02 -0.18 0.14 -0.14 0.06 0.07 0.03 0.27 13 1 0.16 0.26 -0.09 0.26 -0.24 -0.05 0.03 -0.34 0.08 14 6 0.04 -0.06 -0.06 -0.19 -0.17 0.04 0.01 0.09 0.06 15 1 0.16 -0.26 -0.09 -0.26 -0.24 0.05 0.03 0.34 0.08 16 1 -0.03 0.02 -0.18 -0.14 -0.14 -0.06 0.07 -0.04 0.27 7 8 9 A A A Frequencies -- 486.7796 518.2152 780.2073 Red. masses -- 1.5362 2.7512 1.3928 Frc consts -- 0.2145 0.4353 0.4995 IR Inten -- 1.2416 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 0.24 0.00 0.02 -0.11 0.00 0.05 2 1 -0.39 0.00 0.08 0.58 0.00 -0.12 0.46 0.00 -0.17 3 6 0.05 -0.06 -0.01 -0.03 0.06 0.08 0.00 -0.03 0.02 4 1 0.00 0.03 0.23 -0.05 -0.01 -0.04 0.27 -0.01 -0.16 5 1 0.20 -0.26 -0.01 -0.07 0.14 0.08 -0.12 0.08 0.03 6 6 0.05 0.06 -0.01 -0.03 -0.06 0.08 0.00 0.03 0.02 7 1 0.20 0.26 -0.01 -0.07 -0.14 0.08 -0.12 -0.08 0.03 8 1 0.00 -0.03 0.23 -0.05 0.01 -0.04 0.27 0.01 -0.16 9 6 -0.10 0.00 -0.03 -0.24 0.00 -0.02 0.11 0.00 -0.05 10 1 -0.39 0.00 0.08 -0.58 0.00 0.12 -0.46 0.00 0.17 11 6 0.05 -0.06 -0.01 0.03 -0.06 -0.08 0.00 0.03 -0.02 12 1 0.00 0.03 0.23 0.05 0.01 0.04 -0.27 0.01 0.16 13 1 0.20 -0.26 -0.01 0.07 -0.14 -0.08 0.12 -0.08 -0.03 14 6 0.05 0.06 -0.01 0.03 0.06 -0.08 0.00 -0.03 -0.02 15 1 0.20 0.26 -0.01 0.07 0.14 -0.08 0.12 0.08 -0.03 16 1 0.00 -0.03 0.23 0.05 -0.01 0.04 -0.27 -0.01 0.16 10 11 12 A A A Frequencies -- 791.3677 828.3816 882.4492 Red. masses -- 1.7469 1.1724 1.1202 Frc consts -- 0.6446 0.4740 0.5140 IR Inten -- 167.8524 0.0000 30.2941 Atom AN X Y Z X Y Z X Y Z 1 6 0.16 0.00 -0.03 0.00 0.02 0.00 0.00 -0.04 0.00 2 1 -0.40 0.00 0.19 0.00 -0.07 0.00 0.00 -0.16 0.00 3 6 -0.05 0.03 0.00 -0.02 0.03 -0.05 0.00 0.04 -0.02 4 1 -0.33 -0.03 0.11 -0.19 0.12 0.27 -0.40 0.01 0.22 5 1 0.11 -0.04 -0.02 0.27 -0.21 -0.07 -0.10 -0.12 0.01 6 6 -0.05 -0.03 0.00 0.02 0.03 0.05 0.00 0.04 0.02 7 1 0.11 0.04 -0.02 -0.27 -0.21 0.07 0.10 -0.12 -0.01 8 1 -0.33 0.03 0.11 0.19 0.12 -0.27 0.40 0.01 -0.22 9 6 0.16 0.00 -0.03 0.00 -0.02 0.00 0.00 -0.04 0.00 10 1 -0.40 0.00 0.19 0.00 0.07 0.00 0.00 -0.16 0.00 11 6 -0.05 0.03 0.00 0.02 -0.03 0.05 0.00 0.04 -0.02 12 1 -0.33 -0.03 0.11 0.19 -0.12 -0.27 -0.40 0.01 0.22 13 1 0.11 -0.04 -0.02 -0.27 0.21 0.07 -0.10 -0.12 0.01 14 6 -0.05 -0.03 0.00 -0.02 -0.03 -0.05 0.00 0.04 0.02 15 1 0.11 0.04 -0.02 0.27 0.21 -0.07 0.10 -0.12 -0.01 16 1 -0.33 0.03 0.11 -0.19 -0.12 0.27 0.40 0.01 -0.22 13 14 15 A A A Frequencies -- 940.4178 988.7946 990.0022 Red. masses -- 1.2571 1.6840 1.1776 Frc consts -- 0.6550 0.9701 0.6800 IR Inten -- 1.0839 0.0000 19.0107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.00 0.09 0.00 -0.01 -0.03 0.00 0.05 2 1 0.00 0.19 0.00 -0.33 0.00 0.16 0.43 0.00 -0.14 3 6 0.01 0.00 0.07 -0.03 -0.10 0.03 -0.01 0.04 -0.03 4 1 -0.19 -0.19 -0.16 0.25 -0.14 -0.27 -0.19 0.07 0.18 5 1 -0.20 0.29 0.08 0.06 0.10 -0.01 0.24 -0.07 -0.05 6 6 -0.01 0.00 -0.07 -0.03 0.10 0.03 -0.01 -0.04 -0.03 7 1 0.20 0.29 -0.08 0.06 -0.10 -0.01 0.25 0.07 -0.05 8 1 0.19 -0.19 0.16 0.25 0.14 -0.27 -0.20 -0.07 0.18 9 6 0.00 -0.03 0.00 -0.09 0.00 0.01 -0.03 0.00 0.05 10 1 0.00 0.19 0.00 0.33 0.00 -0.16 0.43 0.00 -0.14 11 6 0.01 0.00 0.07 0.03 0.10 -0.03 -0.01 0.04 -0.03 12 1 -0.19 -0.19 -0.16 -0.25 0.14 0.27 -0.20 0.07 0.18 13 1 -0.20 0.29 0.08 -0.06 -0.10 0.01 0.25 -0.07 -0.05 14 6 -0.01 0.00 -0.07 0.03 -0.10 -0.03 -0.01 -0.04 -0.03 15 1 0.20 0.29 -0.08 -0.06 0.10 0.01 0.24 0.07 -0.05 16 1 0.19 -0.19 0.16 -0.25 -0.14 0.27 -0.19 -0.07 0.18 16 17 18 A A A Frequencies -- 1001.9754 1036.7402 1053.2242 Red. masses -- 1.0375 1.6523 1.2832 Frc consts -- 0.6137 1.0464 0.8386 IR Inten -- 0.0000 0.2427 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 0.03 2 1 0.00 -0.27 0.00 -0.16 0.00 0.00 0.10 0.00 0.00 3 6 -0.01 0.01 -0.02 -0.03 0.11 0.01 0.02 -0.07 -0.01 4 1 0.26 0.16 0.07 0.33 0.30 0.12 -0.37 -0.25 -0.05 5 1 -0.24 -0.23 0.03 0.08 -0.04 0.01 -0.19 0.01 0.02 6 6 0.01 0.01 0.02 -0.03 -0.11 0.01 0.02 0.07 -0.01 7 1 0.24 -0.23 -0.03 0.08 0.04 0.01 -0.19 -0.01 0.02 8 1 -0.26 0.16 -0.07 0.33 -0.30 0.12 -0.37 0.25 -0.05 9 6 0.00 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 -0.03 10 1 0.00 0.27 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 11 6 0.01 -0.01 0.02 -0.03 0.11 0.01 -0.02 0.07 0.01 12 1 -0.26 -0.16 -0.07 0.33 0.30 0.12 0.37 0.25 0.05 13 1 0.24 0.23 -0.03 0.08 -0.04 0.01 0.19 -0.01 -0.02 14 6 -0.01 -0.01 -0.02 -0.03 -0.11 0.01 -0.02 -0.07 0.01 15 1 -0.24 0.23 0.03 0.08 0.04 0.01 0.19 0.01 -0.02 16 1 0.26 -0.16 0.07 0.33 -0.30 0.12 0.37 -0.25 0.05 19 20 21 A A A Frequencies -- 1055.6464 1126.8073 1127.2773 Red. masses -- 1.0487 1.2299 1.2087 Frc consts -- 0.6886 0.9200 0.9049 IR Inten -- 1.4574 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 -0.04 2 1 0.00 -0.16 0.00 0.00 0.03 0.00 -0.26 0.00 0.06 3 6 -0.01 0.01 0.02 -0.06 -0.02 0.02 0.03 0.03 0.05 4 1 0.20 0.09 0.02 0.34 0.08 -0.08 0.07 0.04 0.01 5 1 -0.41 -0.12 0.09 0.33 0.06 -0.04 -0.43 0.02 0.12 6 6 0.01 0.01 -0.02 0.06 -0.02 -0.02 0.03 -0.03 0.05 7 1 0.41 -0.12 -0.09 -0.33 0.06 0.04 -0.43 -0.02 0.12 8 1 -0.20 0.09 -0.02 -0.34 0.08 0.08 0.07 -0.04 0.01 9 6 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 0.00 0.04 10 1 0.00 -0.16 0.00 0.00 -0.03 0.00 0.26 0.00 -0.06 11 6 -0.01 0.01 0.02 0.06 0.02 -0.02 -0.03 -0.03 -0.05 12 1 0.20 0.09 0.02 -0.34 -0.08 0.08 -0.07 -0.04 -0.01 13 1 -0.41 -0.12 0.09 -0.33 -0.06 0.04 0.43 -0.02 -0.12 14 6 0.01 0.01 -0.02 -0.06 0.02 0.02 -0.03 0.03 -0.05 15 1 0.41 -0.12 -0.09 0.33 -0.06 -0.04 0.43 0.02 -0.12 16 1 -0.20 0.09 -0.02 0.34 -0.08 -0.08 -0.07 0.04 -0.01 22 23 24 A A A Frequencies -- 1160.4822 1260.1008 1271.6515 Red. masses -- 1.3815 1.4098 1.8656 Frc consts -- 1.0962 1.3189 1.7775 IR Inten -- 0.5147 1.4974 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 0.09 0.00 0.07 0.00 0.14 2 1 0.04 0.00 -0.02 0.00 0.54 0.00 0.03 0.00 0.16 3 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 -0.03 -0.01 -0.08 4 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 0.12 0.08 0.03 5 1 0.41 0.11 -0.06 -0.18 -0.22 -0.02 -0.20 -0.39 -0.02 6 6 -0.06 0.06 0.03 0.00 -0.04 0.05 -0.03 0.01 -0.08 7 1 0.41 -0.11 -0.06 0.18 -0.21 0.02 -0.20 0.39 -0.03 8 1 0.18 0.06 -0.15 0.09 -0.08 0.03 0.12 -0.08 0.03 9 6 0.02 0.00 -0.02 0.00 0.09 0.00 -0.07 0.00 -0.14 10 1 0.04 0.00 -0.02 0.00 0.54 0.00 -0.03 0.00 -0.16 11 6 -0.06 -0.06 0.03 0.00 -0.04 -0.05 0.03 0.01 0.08 12 1 0.18 -0.06 -0.15 -0.09 -0.08 -0.03 -0.12 -0.08 -0.03 13 1 0.41 0.11 -0.06 -0.18 -0.21 -0.02 0.20 0.39 0.03 14 6 -0.06 0.06 0.03 0.00 -0.04 0.05 0.03 -0.01 0.08 15 1 0.41 -0.11 -0.06 0.18 -0.22 0.02 0.20 -0.39 0.02 16 1 0.18 0.06 -0.15 0.09 -0.08 0.03 -0.12 0.08 -0.03 25 26 27 A A A Frequencies -- 1297.1907 1301.6040 1439.5964 Red. masses -- 1.2885 2.0185 1.4083 Frc consts -- 1.2775 2.0148 1.7196 IR Inten -- 0.0001 1.7085 0.5857 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 2 1 0.00 -0.62 0.00 0.05 -0.01 0.17 0.00 -0.46 0.00 3 6 0.03 0.04 0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 4 1 -0.05 0.02 0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 5 1 0.09 0.20 0.04 -0.09 -0.38 -0.05 0.03 -0.17 0.02 6 6 -0.03 0.04 -0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 7 1 -0.09 0.20 -0.04 -0.09 0.39 -0.05 -0.03 -0.17 -0.02 8 1 0.05 0.02 -0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 9 6 0.00 0.06 0.00 0.08 0.00 0.15 0.00 0.13 0.00 10 1 0.00 0.62 0.00 0.05 0.01 0.17 0.00 -0.46 0.00 11 6 -0.03 -0.04 -0.05 -0.05 -0.04 -0.07 0.02 -0.01 0.02 12 1 0.05 -0.02 -0.05 0.22 0.06 -0.04 -0.10 -0.20 -0.24 13 1 -0.09 -0.20 -0.04 -0.09 -0.39 -0.05 0.03 -0.17 0.02 14 6 0.03 -0.04 0.05 -0.05 0.04 -0.07 -0.02 -0.01 -0.02 15 1 0.09 -0.20 0.04 -0.09 0.38 -0.05 -0.03 -0.17 -0.02 16 1 -0.05 -0.02 0.05 0.22 -0.06 -0.04 0.10 -0.20 0.24 28 29 30 A A A Frequencies -- 1472.5413 1549.5191 1550.5101 Red. masses -- 1.2270 1.2603 1.2373 Frc consts -- 1.5676 1.7829 1.7526 IR Inten -- 0.0000 7.2910 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 0.00 0.03 0.00 0.02 -0.02 0.00 -0.02 2 1 0.00 0.26 0.00 0.01 0.00 0.04 -0.02 0.00 -0.03 3 6 0.01 0.00 -0.02 -0.01 -0.06 -0.04 0.01 0.06 0.04 4 1 0.06 0.19 0.30 0.07 0.15 0.32 -0.05 -0.15 -0.33 5 1 -0.10 0.27 -0.02 -0.09 0.32 -0.05 0.09 -0.32 0.05 6 6 -0.01 0.00 0.02 -0.01 0.06 -0.04 0.01 -0.06 0.03 7 1 0.10 0.27 0.02 -0.09 -0.32 -0.05 0.09 0.32 0.05 8 1 -0.06 0.19 -0.30 0.07 -0.15 0.32 -0.05 0.15 -0.33 9 6 0.00 0.09 0.00 0.03 0.00 0.02 0.02 0.00 0.02 10 1 0.00 -0.26 0.00 0.01 0.00 0.04 0.02 0.00 0.03 11 6 -0.01 0.00 0.02 -0.01 -0.06 -0.04 -0.01 -0.06 -0.03 12 1 -0.06 -0.19 -0.30 0.07 0.15 0.32 0.05 0.15 0.33 13 1 0.10 -0.27 0.02 -0.09 0.32 -0.05 -0.09 0.32 -0.05 14 6 0.01 0.00 -0.02 -0.01 0.06 -0.04 -0.01 0.06 -0.04 15 1 -0.10 -0.27 -0.02 -0.09 -0.32 -0.05 -0.09 -0.32 -0.05 16 1 0.06 -0.19 0.30 0.07 -0.15 0.32 0.05 -0.15 0.33 31 32 33 A A A Frequencies -- 1556.1301 1609.7140 3128.0517 Red. masses -- 1.6168 2.9427 1.0584 Frc consts -- 2.3067 4.4925 6.1014 IR Inten -- 0.0019 0.0000 0.0045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 2 1 0.00 -0.22 0.00 0.00 0.33 0.00 0.00 0.00 0.00 3 6 0.01 -0.08 -0.03 0.03 0.13 0.03 0.00 -0.03 -0.02 4 1 -0.01 0.07 0.28 -0.03 -0.01 -0.22 -0.12 0.31 -0.16 5 1 -0.11 0.33 -0.04 0.04 -0.31 0.07 0.05 0.02 0.35 6 6 -0.01 -0.08 0.03 -0.03 0.13 -0.03 0.00 -0.03 0.02 7 1 0.11 0.34 0.04 -0.04 -0.31 -0.07 -0.05 0.02 -0.34 8 1 0.01 0.07 -0.29 0.03 -0.01 0.22 0.11 0.30 0.15 9 6 0.00 0.11 0.00 0.00 0.22 0.00 0.00 0.00 0.00 10 1 0.00 -0.22 0.00 0.00 -0.33 0.00 0.00 0.00 0.00 11 6 0.01 -0.08 -0.03 -0.03 -0.13 -0.03 0.00 0.03 0.02 12 1 -0.01 0.07 0.29 0.03 0.01 0.22 0.11 -0.30 0.15 13 1 -0.11 0.34 -0.04 -0.04 0.31 -0.07 -0.05 -0.02 -0.34 14 6 -0.01 -0.08 0.03 0.03 -0.13 0.03 0.00 0.03 -0.02 15 1 0.11 0.33 0.04 0.04 0.31 0.07 0.05 -0.02 0.35 16 1 0.01 0.07 -0.28 -0.03 0.01 -0.22 -0.12 -0.31 -0.16 34 35 36 A A A Frequencies -- 3129.0845 3132.2487 3132.7717 Red. masses -- 1.0586 1.0573 1.0602 Frc consts -- 6.1067 6.1118 6.1306 IR Inten -- 25.2734 52.6896 0.0234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 0.02 2 1 0.08 0.00 0.20 0.00 0.00 -0.01 -0.11 0.00 -0.28 3 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 0.03 0.01 4 1 -0.12 0.31 -0.16 0.12 -0.30 0.15 0.11 -0.29 0.15 5 1 0.04 0.01 0.29 -0.05 -0.02 -0.36 -0.04 -0.01 -0.27 6 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 -0.03 0.01 7 1 0.05 -0.01 0.30 0.05 -0.02 0.35 -0.05 0.01 -0.29 8 1 -0.12 -0.32 -0.16 -0.11 -0.29 -0.15 0.12 0.30 0.15 9 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.02 10 1 0.08 0.00 0.20 0.00 0.00 0.01 0.11 0.00 0.28 11 6 0.01 -0.03 -0.01 0.00 0.03 0.02 0.00 -0.03 -0.01 12 1 -0.12 0.32 -0.16 0.11 -0.29 0.15 -0.12 0.30 -0.15 13 1 0.05 0.01 0.30 -0.05 -0.02 -0.35 0.05 0.01 0.29 14 6 0.01 0.03 -0.01 0.00 0.03 -0.02 0.00 0.03 -0.01 15 1 0.04 -0.01 0.29 0.05 -0.02 0.36 0.04 -0.01 0.27 16 1 -0.12 -0.31 -0.16 -0.12 -0.30 -0.15 -0.11 -0.29 -0.15 37 38 39 A A A Frequencies -- 3143.7784 3145.0634 3196.6112 Red. masses -- 1.0885 1.0860 1.1149 Frc consts -- 6.3385 6.3291 6.7120 IR Inten -- 21.8314 0.0000 11.1759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 2 1 0.24 0.00 0.60 0.23 0.00 0.57 0.00 0.00 0.00 3 6 0.00 0.01 0.01 0.00 0.01 0.02 -0.01 0.02 -0.04 4 1 0.01 -0.03 0.02 0.03 -0.07 0.04 0.12 -0.30 0.14 5 1 -0.03 -0.01 -0.19 -0.03 -0.02 -0.22 0.05 0.03 0.34 6 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.01 0.02 0.04 7 1 -0.03 0.01 -0.19 -0.03 0.02 -0.22 -0.05 0.03 -0.34 8 1 0.01 0.03 0.02 0.03 0.07 0.04 -0.12 -0.30 -0.14 9 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 10 1 0.24 0.00 0.60 -0.23 0.00 -0.57 0.00 0.00 0.00 11 6 0.00 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.02 -0.04 12 1 0.01 -0.03 0.02 -0.03 0.07 -0.04 0.12 -0.30 0.14 13 1 -0.03 -0.01 -0.19 0.03 0.02 0.22 0.05 0.03 0.34 14 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 -0.03 0.01 -0.19 0.03 -0.02 0.22 -0.05 0.03 -0.34 16 1 0.01 0.03 0.02 -0.03 -0.07 -0.04 -0.12 -0.30 -0.14 40 41 42 A A A Frequencies -- 3199.9221 3200.7346 3202.9573 Red. masses -- 1.1144 1.1139 1.1121 Frc consts -- 6.7229 6.7238 6.7217 IR Inten -- 0.0000 0.0011 61.9899 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 1 0.06 0.00 0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 3 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 4 1 0.11 -0.30 0.14 -0.11 0.29 -0.14 -0.11 0.28 -0.14 5 1 0.05 0.03 0.34 -0.05 -0.03 -0.35 -0.05 -0.03 -0.35 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 7 1 0.05 -0.03 0.34 0.05 -0.03 0.36 -0.05 0.03 -0.35 8 1 0.11 0.30 0.14 0.11 0.30 0.14 -0.11 -0.28 -0.13 9 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 10 1 -0.06 0.00 -0.15 0.00 0.00 0.00 -0.06 0.00 -0.16 11 6 0.01 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 12 1 -0.11 0.30 -0.14 0.11 -0.30 0.14 -0.11 0.28 -0.13 13 1 -0.05 -0.03 -0.34 0.05 0.03 0.36 -0.05 -0.03 -0.35 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.05 0.03 -0.34 -0.05 0.03 -0.35 -0.05 0.03 -0.35 16 1 -0.11 -0.30 -0.14 -0.11 -0.29 -0.14 -0.11 -0.28 -0.14 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 399.76335 443.47180 734.01190 X 0.99990 0.00000 0.01409 Y 0.00000 1.00000 0.00000 Z -0.01409 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21666 0.19531 0.11800 Rotational constants (GHZ): 4.51452 4.06957 2.45874 1 imaginary frequencies ignored. Zero-point vibrational energy 372954.6 (Joules/Mol) 89.13829 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 279.75 385.08 540.38 557.65 632.11 (Kelvin) 700.37 745.60 1122.54 1138.60 1191.85 1269.65 1353.05 1422.65 1424.39 1441.62 1491.64 1515.35 1518.84 1621.22 1621.90 1669.67 1813.00 1829.62 1866.37 1872.72 2071.26 2118.66 2229.41 2230.84 2238.92 2316.02 4500.56 4502.05 4506.60 4507.35 4523.19 4525.04 4599.20 4603.97 4605.14 4608.34 Zero-point correction= 0.142051 (Hartree/Particle) Thermal correction to Energy= 0.147973 Thermal correction to Enthalpy= 0.148917 Thermal correction to Gibbs Free Energy= 0.113164 Sum of electronic and zero-point Energies= -234.414932 Sum of electronic and thermal Energies= -234.409010 Sum of electronic and thermal Enthalpies= -234.408066 Sum of electronic and thermal Free Energies= -234.443819 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.854 23.283 75.248 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.367 Vibrational 91.077 17.322 9.751 Vibration 1 0.635 1.848 2.185 Vibration 2 0.673 1.733 1.611 Vibration 3 0.746 1.522 1.057 Vibration 4 0.756 1.497 1.009 Vibration 5 0.799 1.384 0.829 Vibration 6 0.843 1.279 0.692 Vibration 7 0.873 1.210 0.614 Q Log10(Q) Ln(Q) Total Bot 0.887350D-52 -52.051905 -119.853941 Total V=0 0.193570D+14 13.286838 30.594075 Vib (Bot) 0.235107D-64 -64.628735 -148.813162 Vib (Bot) 1 0.102764D+01 0.011843 0.027270 Vib (Bot) 2 0.722952D+00 -0.140891 -0.324413 Vib (Bot) 3 0.482878D+00 -0.316163 -0.727992 Vib (Bot) 4 0.463998D+00 -0.333484 -0.767875 Vib (Bot) 5 0.393689D+00 -0.404846 -0.932193 Vib (Bot) 6 0.341574D+00 -0.466515 -1.074191 Vib (Bot) 7 0.311990D+00 -0.505860 -1.164785 Vib (V=0) 0.512871D+01 0.710008 1.634854 Vib (V=0) 1 0.164283D+01 0.215592 0.496419 Vib (V=0) 2 0.137901D+01 0.139568 0.321366 Vib (V=0) 3 0.119511D+01 0.077406 0.178234 Vib (V=0) 4 0.118212D+01 0.072663 0.167314 Vib (V=0) 5 0.113639D+01 0.055527 0.127856 Vib (V=0) 6 0.110554D+01 0.043573 0.100330 Vib (V=0) 7 0.108935D+01 0.037169 0.085584 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.129132D+06 5.111032 11.768587 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025349 0.000049589 -0.000037906 2 1 -0.000003697 0.000000966 0.000000911 3 6 0.000029409 0.000005107 -0.000000086 4 1 -0.000001268 -0.000000490 0.000002817 5 1 -0.000017802 -0.000007386 -0.000001858 6 6 0.000029099 -0.000049986 0.000009779 7 1 0.000011543 0.000004905 -0.000000461 8 1 0.000005868 -0.000002713 -0.000008283 9 6 0.000024970 0.000049600 0.000038030 10 1 0.000003847 0.000000978 -0.000000973 11 6 -0.000028793 -0.000050169 -0.000009777 12 1 -0.000005994 -0.000002808 0.000008245 13 1 -0.000011534 0.000004877 0.000000476 14 6 -0.000029685 0.000005375 0.000000090 15 1 0.000018098 -0.000007354 0.000001829 16 1 0.000001288 -0.000000493 -0.000002833 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050169 RMS 0.000019948 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000055849 RMS 0.000010257 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 --- -0.03988 0.00455 0.00759 0.00944 0.01136 Eigenvalues --- 0.01542 0.02425 0.02543 0.03862 0.04035 Eigenvalues --- 0.04294 0.04566 0.05223 0.05362 0.05463 Eigenvalues --- 0.05728 0.05790 0.05829 0.06039 0.07180 Eigenvalues --- 0.07371 0.07576 0.08826 0.10564 0.11488 Eigenvalues --- 0.13863 0.15132 0.15267 0.34250 0.34810 Eigenvalues --- 0.34955 0.35061 0.35142 0.35236 0.35280 Eigenvalues --- 0.35533 0.35587 0.35690 0.35887 0.41754 Eigenvalues --- 0.45082 0.47094 Eigenvectors required to have negative eigenvalues: R9 R6 R2 R12 R3 1 0.56434 -0.56426 0.11335 0.11335 -0.11333 R11 D42 D4 D11 D35 1 -0.11333 0.10868 0.10868 0.10865 0.10865 Angle between quadratic step and forces= 64.64 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022714 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06080 0.00000 0.00000 -0.00002 -0.00002 2.06078 R2 2.65970 0.00001 0.00000 0.00012 0.00012 2.65983 R3 2.65960 0.00006 0.00000 0.00022 0.00022 2.65983 R4 2.05955 0.00000 0.00000 0.00001 0.00001 2.05956 R5 2.05711 0.00000 0.00000 0.00001 0.00001 2.05712 R6 3.71955 0.00000 0.00000 -0.00133 -0.00133 3.71823 R7 2.05711 0.00000 0.00000 0.00001 0.00001 2.05712 R8 2.05954 0.00000 0.00000 0.00002 0.00002 2.05956 R9 3.71950 -0.00003 0.00000 -0.00127 -0.00127 3.71823 R10 2.06080 0.00000 0.00000 -0.00002 -0.00002 2.06078 R11 2.65960 0.00006 0.00000 0.00022 0.00022 2.65983 R12 2.65970 0.00001 0.00000 0.00012 0.00012 2.65983 R13 2.05954 0.00000 0.00000 0.00002 0.00002 2.05956 R14 2.05711 0.00000 0.00000 0.00001 0.00001 2.05712 R15 2.05711 0.00000 0.00000 0.00001 0.00001 2.05712 R16 2.05955 0.00000 0.00000 0.00001 0.00001 2.05956 A1 2.05305 0.00000 0.00000 0.00009 0.00009 2.05314 A2 2.05308 0.00000 0.00000 0.00006 0.00006 2.05314 A3 2.09381 -0.00001 0.00000 -0.00026 -0.00026 2.09356 A4 2.06398 -0.00001 0.00000 -0.00008 -0.00008 2.06390 A5 2.05913 0.00000 0.00000 -0.00025 -0.00025 2.05888 A6 1.80857 0.00000 0.00000 0.00018 0.00018 1.80874 A7 1.96358 0.00000 0.00000 -0.00015 -0.00015 1.96342 A8 1.78683 0.00000 0.00000 0.00020 0.00020 1.78702 A9 1.70567 0.00000 0.00000 0.00038 0.00038 1.70606 A10 2.05900 0.00000 0.00000 -0.00013 -0.00013 2.05888 A11 2.06397 0.00000 0.00000 -0.00006 -0.00006 2.06390 A12 1.80851 0.00000 0.00000 0.00023 0.00023 1.80874 A13 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A14 1.70604 -0.00001 0.00000 0.00002 0.00002 1.70606 A15 1.78695 0.00000 0.00000 0.00007 0.00007 1.78702 A16 2.05308 0.00000 0.00000 0.00006 0.00006 2.05314 A17 2.05305 0.00000 0.00000 0.00009 0.00009 2.05314 A18 2.09381 -0.00001 0.00000 -0.00025 -0.00025 2.09356 A19 1.80851 0.00000 0.00000 0.00023 0.00023 1.80874 A20 1.78695 0.00000 0.00000 0.00007 0.00007 1.78702 A21 1.70604 -0.00001 0.00000 0.00002 0.00002 1.70606 A22 2.06396 0.00000 0.00000 -0.00006 -0.00006 2.06390 A23 2.05900 0.00000 0.00000 -0.00013 -0.00013 2.05888 A24 1.96345 0.00000 0.00000 -0.00003 -0.00003 1.96342 A25 1.80857 0.00000 0.00000 0.00018 0.00018 1.80874 A26 1.70567 0.00000 0.00000 0.00039 0.00039 1.70606 A27 1.78683 0.00000 0.00000 0.00020 0.00020 1.78702 A28 2.05913 0.00000 0.00000 -0.00025 -0.00025 2.05888 A29 2.06398 -0.00001 0.00000 -0.00008 -0.00008 2.06390 A30 1.96358 0.00000 0.00000 -0.00016 -0.00016 1.96342 D1 0.39440 0.00000 0.00000 0.00036 0.00036 0.39476 D2 2.85603 -0.00001 0.00000 -0.00044 -0.00044 2.85559 D3 -1.56691 0.00000 0.00000 0.00003 0.00003 -1.56688 D4 3.09920 0.00000 0.00000 0.00013 0.00013 3.09933 D5 -0.72236 -0.00001 0.00000 -0.00067 -0.00067 -0.72302 D6 1.13789 -0.00001 0.00000 -0.00020 -0.00020 1.13769 D7 -2.85585 -0.00001 0.00000 0.00026 0.00026 -2.85559 D8 -0.39468 0.00000 0.00000 -0.00008 -0.00008 -0.39476 D9 1.56674 0.00000 0.00000 0.00014 0.00014 1.56688 D10 0.72254 -0.00001 0.00000 0.00048 0.00048 0.72302 D11 -3.09947 0.00000 0.00000 0.00014 0.00014 -3.09933 D12 -1.13805 0.00000 0.00000 0.00036 0.00036 -1.13769 D13 -0.94258 -0.00001 0.00000 -0.00029 -0.00029 -0.94286 D14 1.17512 -0.00001 0.00000 -0.00036 -0.00036 1.17476 D15 -3.09804 -0.00001 0.00000 -0.00036 -0.00036 -3.09840 D16 -3.09804 -0.00001 0.00000 -0.00036 -0.00036 -3.09840 D17 -0.98034 -0.00001 0.00000 -0.00044 -0.00044 -0.98077 D18 1.02969 0.00000 0.00000 -0.00043 -0.00043 1.02925 D19 1.17513 -0.00001 0.00000 -0.00036 -0.00036 1.17476 D20 -2.99036 -0.00001 0.00000 -0.00044 -0.00044 -2.99080 D21 -0.98034 -0.00001 0.00000 -0.00043 -0.00043 -0.98077 D22 0.94296 0.00000 0.00000 -0.00010 -0.00010 0.94286 D23 3.09844 0.00000 0.00000 -0.00004 -0.00004 3.09840 D24 -1.17472 0.00000 0.00000 -0.00005 -0.00005 -1.17476 D25 -1.17472 0.00000 0.00000 -0.00005 -0.00005 -1.17476 D26 0.98075 0.00000 0.00000 0.00002 0.00002 0.98077 D27 2.99079 0.00000 0.00000 0.00001 0.00001 2.99080 D28 3.09844 0.00000 0.00000 -0.00004 -0.00004 3.09840 D29 -1.02928 0.00000 0.00000 0.00002 0.00002 -1.02926 D30 0.98075 0.00000 0.00000 0.00002 0.00002 0.98077 D31 1.56674 0.00000 0.00000 0.00014 0.00014 1.56688 D32 -0.39468 0.00000 0.00000 -0.00007 -0.00007 -0.39476 D33 -2.85585 -0.00001 0.00000 0.00026 0.00026 -2.85559 D34 -1.13805 0.00000 0.00000 0.00036 0.00036 -1.13770 D35 -3.09947 0.00000 0.00000 0.00014 0.00014 -3.09933 D36 0.72254 -0.00001 0.00000 0.00048 0.00048 0.72302 D37 -1.56691 0.00000 0.00000 0.00003 0.00003 -1.56688 D38 2.85603 -0.00001 0.00000 -0.00044 -0.00044 2.85559 D39 0.39440 0.00000 0.00000 0.00035 0.00035 0.39476 D40 1.13789 -0.00001 0.00000 -0.00019 -0.00019 1.13770 D41 -0.72235 -0.00001 0.00000 -0.00067 -0.00067 -0.72302 D42 3.09920 0.00000 0.00000 0.00013 0.00013 3.09933 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000673 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-5.982390D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4075 -DE/DX = 0.0 ! ! R3 R(1,6) 1.4074 -DE/DX = 0.0001 ! ! R4 R(3,4) 1.0899 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0886 -DE/DX = 0.0 ! ! R6 R(3,14) 1.9683 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0886 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0899 -DE/DX = 0.0 ! ! R9 R(6,11) 1.9683 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0905 -DE/DX = 0.0 ! ! R11 R(9,11) 1.4074 -DE/DX = 0.0001 ! ! R12 R(9,14) 1.4075 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0899 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0886 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0886 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0899 -DE/DX = 0.0 ! ! A1 A(2,1,3) 117.631 -DE/DX = 0.0 ! ! A2 A(2,1,6) 117.6327 -DE/DX = 0.0 ! ! A3 A(3,1,6) 119.9667 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.2575 -DE/DX = 0.0 ! ! A5 A(1,3,5) 117.9794 -DE/DX = 0.0 ! ! A6 A(1,3,14) 103.6232 -DE/DX = 0.0 ! ! A7 A(4,3,5) 112.5046 -DE/DX = 0.0 ! ! A8 A(4,3,14) 102.3777 -DE/DX = 0.0 ! ! A9 A(5,3,14) 97.728 -DE/DX = 0.0 ! ! A10 A(1,6,7) 117.9721 -DE/DX = 0.0 ! ! A11 A(1,6,8) 118.2565 -DE/DX = 0.0 ! ! A12 A(1,6,11) 103.6199 -DE/DX = 0.0 ! ! A13 A(7,6,8) 112.4974 -DE/DX = 0.0 ! ! A14 A(7,6,11) 97.7487 -DE/DX = 0.0 ! ! A15 A(8,6,11) 102.3849 -DE/DX = 0.0 ! ! A16 A(10,9,11) 117.6327 -DE/DX = 0.0 ! ! A17 A(10,9,14) 117.631 -DE/DX = 0.0 ! ! A18 A(11,9,14) 119.9666 -DE/DX = 0.0 ! ! A19 A(6,11,9) 103.62 -DE/DX = 0.0 ! ! A20 A(6,11,12) 102.3849 -DE/DX = 0.0 ! ! A21 A(6,11,13) 97.7487 -DE/DX = 0.0 ! ! A22 A(9,11,12) 118.2565 -DE/DX = 0.0 ! ! A23 A(9,11,13) 117.972 -DE/DX = 0.0 ! ! A24 A(12,11,13) 112.4975 -DE/DX = 0.0 ! ! A25 A(3,14,9) 103.6233 -DE/DX = 0.0 ! ! A26 A(3,14,15) 97.7277 -DE/DX = 0.0 ! ! A27 A(3,14,16) 102.3777 -DE/DX = 0.0 ! ! A28 A(9,14,15) 117.9794 -DE/DX = 0.0 ! ! A29 A(9,14,16) 118.2576 -DE/DX = 0.0 ! ! A30 A(15,14,16) 112.5046 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 22.5974 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 163.6384 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -89.7774 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.5711 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -41.388 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 65.1963 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -163.6283 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -22.6133 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 89.7676 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 41.3984 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.5866 -DE/DX = 0.0 ! ! D12 D(3,1,6,11) -65.2057 -DE/DX = 0.0 ! ! D13 D(1,3,14,9) -54.0057 -DE/DX = 0.0 ! ! D14 D(1,3,14,15) 67.3297 -DE/DX = 0.0 ! ! D15 D(1,3,14,16) -177.5046 -DE/DX = 0.0 ! ! D16 D(4,3,14,9) -177.5045 -DE/DX = 0.0 ! ! D17 D(4,3,14,15) -56.1691 -DE/DX = 0.0 ! ! D18 D(4,3,14,16) 58.9966 -DE/DX = 0.0 ! ! D19 D(5,3,14,9) 67.3297 -DE/DX = 0.0 ! ! D20 D(5,3,14,15) -171.3349 -DE/DX = 0.0 ! ! D21 D(5,3,14,16) -56.1691 -DE/DX = 0.0 ! ! D22 D(1,6,11,9) 54.0279 -DE/DX = 0.0 ! ! D23 D(1,6,11,12) 177.5273 -DE/DX = 0.0 ! ! D24 D(1,6,11,13) -67.3063 -DE/DX = 0.0 ! ! D25 D(7,6,11,9) -67.3063 -DE/DX = 0.0 ! ! D26 D(7,6,11,12) 56.1931 -DE/DX = 0.0 ! ! D27 D(7,6,11,13) 171.3595 -DE/DX = 0.0 ! ! D28 D(8,6,11,9) 177.5273 -DE/DX = 0.0 ! ! D29 D(8,6,11,12) -58.9733 -DE/DX = 0.0 ! ! D30 D(8,6,11,13) 56.1931 -DE/DX = 0.0 ! ! D31 D(10,9,11,6) 89.7674 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) -22.6136 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) -163.6284 -DE/DX = 0.0 ! ! D34 D(14,9,11,6) -65.2057 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) -177.5867 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) 41.3985 -DE/DX = 0.0 ! ! D37 D(10,9,14,3) -89.7772 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) 163.6387 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) 22.5976 -DE/DX = 0.0 ! ! D40 D(11,9,14,3) 65.1963 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) -41.3878 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 15:49:16 2013.