Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1796. 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 20-Oct-2015 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_631G_berny .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37536 1.41548 0.51274 H 0.08338 1.04614 1.50776 H 0.25824 2.49901 0.37173 C 1.25114 0.70556 -0.28643 H 1.83619 1.23323 -1.05669 C 1.25902 -0.69196 -0.28695 H 1.84998 -1.21223 -1.05777 C 0.39192 -1.41267 0.51186 H 0.09589 -1.04741 1.50723 H 0.28579 -2.49703 0.36908 C -1.45917 0.68426 -0.25251 H -1.30676 1.23415 -1.19259 H -2.00763 1.23198 0.52835 C -1.45259 -0.69868 -0.25161 H -1.99395 -1.2509 0.53088 H -1.29521 -1.24888 -1.19058 Add virtual bond connecting atoms C11 and C1 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.01D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1008 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0989 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3819 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.118 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1018 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3976 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.1018 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3818 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1008 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0989 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1201 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0997 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1003 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.383 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1001 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.7426 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.2301 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 88.912 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 119.991 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 101.6387 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 99.3593 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 119.6545 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.1653 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.401 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3891 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.1855 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 119.6497 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.2252 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.0123 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.3294 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.7681 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 88.8486 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 101.6248 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 90.9276 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.1993 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.9309 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.2682 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.995 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.9814 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.9465 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.1685 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 90.8297 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.0047 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.0311 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.2538 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -155.6338 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 34.6379 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 0.584 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -169.1443 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 109.9253 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -59.803 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 167.9199 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 52.6444 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -69.5519 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 52.8645 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -62.411 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 175.3928 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -70.5843 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 174.1402 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 51.944 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 169.848 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.027 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0055 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -169.8806 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -34.6118 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 169.0466 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 59.7342 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 155.6389 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.7028 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -110.0151 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -51.7498 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -173.9618 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 70.7788 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 69.7272 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -52.4848 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -167.7442 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -175.2062 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 62.5818 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -52.6777 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) -0.1067 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.202 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -103.2616 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 103.1428 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.5485 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0121 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.4322 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.1235 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.4129 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375357 1.415484 0.512739 2 1 0 0.083380 1.046144 1.507761 3 1 0 0.258244 2.499006 0.371731 4 6 0 1.251139 0.705564 -0.286428 5 1 0 1.836188 1.233230 -1.056688 6 6 0 1.259017 -0.691964 -0.286953 7 1 0 1.849977 -1.212231 -1.057766 8 6 0 0.391925 -1.412674 0.511859 9 1 0 0.095894 -1.047412 1.507228 10 1 0 0.285786 -2.497027 0.369077 11 6 0 -1.459169 0.684260 -0.252510 12 1 0 -1.306761 1.234146 -1.192587 13 1 0 -2.007631 1.231984 0.528352 14 6 0 -1.452588 -0.698681 -0.251607 15 1 0 -1.993948 -1.250901 0.530884 16 1 0 -1.295213 -1.248877 -1.190584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100787 0.000000 3 H 1.098917 1.852553 0.000000 4 C 1.381900 2.167665 2.153009 0.000000 5 H 2.151823 3.111870 2.476383 1.101823 0.000000 6 C 2.421094 2.761185 3.408475 1.397550 2.152206 7 H 3.397922 3.847473 4.283731 2.152094 2.445501 8 C 2.828206 2.670731 3.916471 2.421248 3.398094 9 H 2.670761 2.093593 3.727303 2.761289 3.847546 10 H 3.916171 3.727147 4.996109 3.408545 4.283849 11 C 2.117965 2.368327 2.575361 2.710603 3.436196 12 H 2.402195 3.042979 2.548764 2.764665 3.145885 13 H 2.390093 2.316486 2.600781 3.400083 4.157799 14 C 2.897464 2.915302 3.679768 3.046843 3.898266 15 H 3.567007 3.247460 4.377156 3.876382 4.833345 16 H 3.576441 3.801146 4.347491 3.334853 3.998056 6 7 8 9 10 6 C 0.000000 7 H 1.101846 0.000000 8 C 1.381800 2.151700 0.000000 9 H 2.167552 3.111778 1.100822 0.000000 10 H 2.153092 2.476544 1.098851 1.852790 0.000000 11 C 3.046918 3.898148 2.899645 2.917805 3.681280 12 H 3.333659 3.995990 3.577195 3.802887 4.347028 13 H 3.877793 4.834366 3.571043 3.252485 4.380713 14 C 2.711843 3.438104 2.120116 2.369158 2.577061 15 H 3.400448 4.159454 2.391426 2.315620 2.603113 16 H 2.766006 3.148206 2.402411 3.042032 2.547543 11 12 13 14 15 11 C 0.000000 12 H 1.099703 0.000000 13 H 1.100253 1.858186 0.000000 14 C 1.382957 2.154653 2.154965 0.000000 15 H 2.155121 3.101296 2.482924 1.100141 0.000000 16 H 2.154968 2.483051 3.101121 1.099619 1.857872 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.375357 1.415484 0.512739 2 1 0 0.083380 1.046144 1.507761 3 1 0 0.258244 2.499006 0.371731 4 6 0 1.251139 0.705564 -0.286428 5 1 0 1.836188 1.233230 -1.056688 6 6 0 1.259017 -0.691964 -0.286953 7 1 0 1.849977 -1.212231 -1.057766 8 6 0 0.391925 -1.412674 0.511859 9 1 0 0.095894 -1.047412 1.507228 10 1 0 0.285786 -2.497027 0.369077 11 6 0 -1.459169 0.684260 -0.252510 12 1 0 -1.306761 1.234146 -1.192587 13 1 0 -2.007631 1.231984 0.528352 14 6 0 -1.452588 -0.698681 -0.251607 15 1 0 -1.993948 -1.250901 0.530884 16 1 0 -1.295213 -1.248877 -1.190584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3768016 3.8584915 2.4543441 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 228.6283566850 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= 2.07D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.541211805 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 45 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.12D-01 1.55D-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= 8.60D-03 2.29D-02. 45 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 5.05D-05 1.25D-03. 45 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.09D-08 4.83D-05. 45 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 6.19D-11 9.95D-07. 25 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.14D-14 2.87D-08. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 250 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 -- -10.18911 -10.18908 -10.18318 -10.18258 -10.17142 Alpha occ. eigenvalues -- -10.17088 -0.80660 -0.73843 -0.71278 -0.61429 Alpha occ. eigenvalues -- -0.57358 -0.50903 -0.48556 -0.46149 -0.41830 Alpha occ. eigenvalues -- -0.40155 -0.39780 -0.36360 -0.35368 -0.33750 Alpha occ. eigenvalues -- -0.33227 -0.22541 -0.21153 Alpha virt. eigenvalues -- 0.00313 0.02650 0.08947 0.10638 0.13489 Alpha virt. eigenvalues -- 0.13640 0.14420 0.14922 0.17126 0.20231 Alpha virt. eigenvalues -- 0.20237 0.23634 0.24779 0.29437 0.32704 Alpha virt. eigenvalues -- 0.36783 0.42889 0.47527 0.50830 0.51987 Alpha virt. eigenvalues -- 0.56069 0.56468 0.58047 0.61246 0.63511 Alpha virt. eigenvalues -- 0.64129 0.65384 0.68949 0.69746 0.75292 Alpha virt. eigenvalues -- 0.76195 0.81579 0.84574 0.85526 0.85814 Alpha virt. eigenvalues -- 0.86435 0.87621 0.88832 0.92997 0.94788 Alpha virt. eigenvalues -- 0.95459 0.97812 1.02246 1.07187 1.10057 Alpha virt. eigenvalues -- 1.13939 1.18510 1.26406 1.27596 1.40319 Alpha virt. eigenvalues -- 1.46976 1.50325 1.56769 1.64384 1.64835 Alpha virt. eigenvalues -- 1.73136 1.78275 1.79320 1.93917 1.94409 Alpha virt. eigenvalues -- 1.96299 1.96765 2.01141 2.05143 2.06787 Alpha virt. eigenvalues -- 2.09552 2.14009 2.20945 2.21762 2.23272 Alpha virt. eigenvalues -- 2.27598 2.29254 2.44902 2.52516 2.58067 Alpha virt. eigenvalues -- 2.60878 2.61715 2.66863 2.70982 2.87609 Alpha virt. eigenvalues -- 3.05391 4.14005 4.23686 4.27678 4.30721 Alpha virt. eigenvalues -- 4.44653 4.54442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.122555 0.369183 0.361256 0.532601 -0.059934 -0.044836 2 H 0.369183 0.570158 -0.040161 -0.028642 0.004943 -0.013295 3 H 0.361256 -0.040161 0.574364 -0.027445 -0.006837 0.005413 4 C 0.532601 -0.028642 -0.027445 4.797976 0.369478 0.589177 5 H -0.059934 0.004943 -0.006837 0.369478 0.617816 -0.043484 6 C -0.044836 -0.013295 0.005413 0.589177 -0.043484 4.797522 7 H 0.006701 -0.000027 -0.000154 -0.043513 -0.008151 0.369457 8 C -0.035490 0.005828 0.000520 -0.044853 0.006698 0.532681 9 H 0.005833 0.007060 -0.000094 -0.013290 -0.000027 -0.028666 10 H 0.000518 -0.000094 -0.000009 0.005409 -0.000154 -0.027433 11 C 0.135320 -0.021502 -0.008586 -0.027205 0.001084 -0.033036 12 H -0.015518 0.001803 -0.001430 -0.004249 0.000787 0.000699 13 H -0.014122 -0.003818 0.000293 0.000674 -0.000079 0.000970 14 C -0.021102 -0.008359 0.001577 -0.033148 0.000023 -0.027032 15 H 0.001380 0.000796 -0.000044 0.000972 0.000009 0.000670 16 H 0.001289 -0.000008 -0.000047 0.000704 -0.000015 -0.004256 7 8 9 10 11 12 1 C 0.006701 -0.035490 0.005833 0.000518 0.135320 -0.015518 2 H -0.000027 0.005828 0.007060 -0.000094 -0.021502 0.001803 3 H -0.000154 0.000520 -0.000094 -0.000009 -0.008586 -0.001430 4 C -0.043513 -0.044853 -0.013290 0.005409 -0.027205 -0.004249 5 H -0.008151 0.006698 -0.000027 -0.000154 0.001084 0.000787 6 C 0.369457 0.532681 -0.028666 -0.027433 -0.033036 0.000699 7 H 0.617886 -0.059946 0.004945 -0.006835 0.000023 -0.000015 8 C -0.059946 5.122631 0.369159 0.361296 -0.020990 0.001282 9 H 0.004945 0.369159 0.570051 -0.040153 -0.008303 -0.000007 10 H -0.006835 0.361296 -0.040153 0.574244 0.001567 -0.000047 11 C 0.000023 -0.020990 -0.008303 0.001567 5.055256 0.381326 12 H -0.000015 0.001282 -0.000007 -0.000047 0.381326 0.558458 13 H 0.000009 0.001387 0.000783 -0.000044 0.373453 -0.038580 14 C 0.001091 0.135075 -0.021389 -0.008545 0.538363 -0.034285 15 H -0.000079 -0.014046 -0.003812 0.000302 -0.037923 0.004510 16 H 0.000779 -0.015446 0.001788 -0.001427 -0.034262 -0.008097 13 14 15 16 1 C -0.014122 -0.021102 0.001380 0.001289 2 H -0.003818 -0.008359 0.000796 -0.000008 3 H 0.000293 0.001577 -0.000044 -0.000047 4 C 0.000674 -0.033148 0.000972 0.000704 5 H -0.000079 0.000023 0.000009 -0.000015 6 C 0.000970 -0.027032 0.000670 -0.004256 7 H 0.000009 0.001091 -0.000079 0.000779 8 C 0.001387 0.135075 -0.014046 -0.015446 9 H 0.000783 -0.021389 -0.003812 0.001788 10 H -0.000044 -0.008545 0.000302 -0.001427 11 C 0.373453 0.538363 -0.037923 -0.034262 12 H -0.038580 -0.034285 0.004510 -0.008097 13 H 0.574309 -0.037901 -0.008051 0.004504 14 C -0.037901 5.055382 0.373474 0.381362 15 H -0.008051 0.373474 0.574368 -0.038627 16 H 0.004504 0.381362 -0.038627 0.558361 Mulliken charges: 1 1 C -0.345633 2 H 0.156135 3 H 0.141382 4 C -0.074647 5 H 0.117842 6 C -0.074552 7 H 0.117828 8 C -0.345786 9 H 0.156121 10 H 0.141406 11 C -0.294584 12 H 0.153362 13 H 0.146214 14 C -0.294585 15 H 0.146101 16 H 0.153397 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.048116 4 C 0.043195 6 C 0.043276 8 C -0.048259 11 C 0.004992 14 C 0.004912 APT charges: 1 1 C -0.800250 2 H 0.331658 3 H 0.510973 4 C -0.506199 5 H 0.486404 6 C -0.506409 7 H 0.486377 8 C -0.799934 9 H 0.331567 10 H 0.510983 11 C -0.856147 12 H 0.385226 13 H 0.448319 14 C -0.855915 15 H 0.447871 16 H 0.385476 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042380 4 C -0.019795 6 C -0.020032 8 C 0.042616 11 C -0.022602 14 C -0.022568 Electronic spatial extent (au): = 581.8459 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4789 Y= -0.0017 Z= 0.0507 Tot= 0.4816 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1532 YY= -35.7497 ZZ= -36.9512 XY= -0.0297 XZ= -2.6885 YZ= -0.0131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2019 YY= 2.2017 ZZ= 1.0002 XY= -0.0297 XZ= -2.6885 YZ= -0.0131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.8890 YYY= -0.0211 ZZZ= 0.4780 XYY= -1.1889 XXY= 0.0259 XXZ= -1.2483 XZZ= -0.9439 YZZ= -0.0061 YYZ= -1.5400 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.5071 YYYY= -310.6693 ZZZZ= -106.8423 XXXY= -0.1437 XXXZ= -16.2730 YYYX= -0.1162 YYYZ= -0.0520 ZZZX= -3.0060 ZZZY= -0.0232 XXYY= -115.3533 XXZZ= -77.2103 YYZZ= -72.4055 XXYZ= -0.0302 YYXZ= -4.6851 ZZXY= 0.0003 N-N= 2.286283566850D+02 E-N=-9.993374174137D+02 KE= 2.321127643448D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 125.876 -0.052 132.860 -8.549 -0.060 76.638 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 -0.026343533 0.006233761 0.005125995 2 1 0.006161148 0.004997767 -0.007819596 3 1 0.004037783 -0.006748939 0.004178076 4 6 0.024586062 -0.010471435 -0.008697748 5 1 -0.006229654 -0.003583086 0.004967617 6 6 0.024480906 0.010736244 -0.008790422 7 1 -0.006280321 0.003502175 0.004965412 8 6 -0.026330601 -0.006390866 0.005175347 9 1 0.006208883 -0.004952868 -0.007854189 10 1 0.003991952 0.006754194 0.004203464 11 6 0.006508772 0.036628758 0.004351392 12 1 -0.007732105 -0.005760202 0.007818289 13 1 -0.001018107 -0.005242384 -0.009896397 14 6 0.006873731 -0.036638820 0.004367318 15 1 -0.001143786 0.005215827 -0.009852958 16 1 -0.007771129 0.005719874 0.007758400 ------------------------------------------------------------------- Cartesian Forces: Max 0.036638820 RMS 0.012104475 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023446157 RMS 0.005390219 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04508 0.00183 0.00581 0.01279 0.01479 Eigenvalues --- 0.01562 0.01985 0.02481 0.03134 0.03233 Eigenvalues --- 0.03393 0.03447 0.04283 0.04780 0.05290 Eigenvalues --- 0.05385 0.05452 0.05562 0.06207 0.06254 Eigenvalues --- 0.06692 0.07289 0.07618 0.11863 0.12143 Eigenvalues --- 0.13187 0.16994 0.17321 0.32748 0.32766 Eigenvalues --- 0.32790 0.32962 0.33006 0.33080 0.33416 Eigenvalues --- 0.33462 0.33699 0.33725 0.38541 0.46640 Eigenvalues --- 0.46876 0.51960 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D2 1 -0.56451 -0.56381 -0.20107 0.20052 0.17971 D20 D23 D1 R14 A3 1 -0.17969 -0.16452 0.16450 0.12270 0.10691 RFO step: Lambda0=4.677066690D-03 Lambda=-9.22232177D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.832 Iteration 1 RMS(Cart)= 0.04694060 RMS(Int)= 0.00056488 Iteration 2 RMS(Cart)= 0.00052660 RMS(Int)= 0.00030638 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00030638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08019 -0.01038 0.00000 -0.02777 -0.02777 2.05242 R2 2.07665 -0.00762 0.00000 -0.01868 -0.01868 2.05797 R3 2.61141 0.01720 0.00000 0.00366 0.00344 2.61485 R4 4.00237 0.00029 0.00000 0.19561 0.19574 4.19812 R5 2.08214 -0.00850 0.00000 -0.02050 -0.02050 2.06165 R6 2.64099 -0.00739 0.00000 0.01080 0.01039 2.65138 R7 2.08219 -0.00850 0.00000 -0.02053 -0.02053 2.06166 R8 2.61122 0.01722 0.00000 0.00377 0.00356 2.61478 R9 2.08025 -0.01041 0.00000 -0.02783 -0.02783 2.05242 R10 2.07653 -0.00760 0.00000 -0.01859 -0.01859 2.05794 R11 4.00644 0.00027 0.00000 0.19421 0.19435 4.20079 R12 2.07814 -0.01064 0.00000 -0.02559 -0.02559 2.05255 R13 2.07918 -0.00913 0.00000 -0.02292 -0.02292 2.05625 R14 2.61341 0.02345 0.00000 0.00692 0.00733 2.62074 R15 2.07897 -0.00906 0.00000 -0.02273 -0.02273 2.05623 R16 2.07798 -0.01060 0.00000 -0.02546 -0.02546 2.05251 A1 2.00264 -0.00013 0.00000 -0.00056 -0.00024 2.00239 A2 2.11586 -0.00161 0.00000 -0.00602 -0.00541 2.11045 A3 1.55181 -0.00168 0.00000 -0.04575 -0.04578 1.50603 A4 2.09424 -0.00118 0.00000 0.00172 0.00073 2.09497 A5 1.77393 -0.00019 0.00000 0.02520 0.02535 1.79928 A6 1.73415 0.00871 0.00000 0.02957 0.02902 1.76317 A7 2.08837 0.00007 0.00000 -0.01240 -0.01262 2.07575 A8 2.11473 -0.00194 0.00000 0.00978 0.00962 2.12435 A9 2.06649 0.00154 0.00000 -0.00333 -0.00365 2.06284 A10 2.06628 0.00156 0.00000 -0.00318 -0.00351 2.06277 A11 2.11509 -0.00196 0.00000 0.00961 0.00947 2.12456 A12 2.08828 0.00007 0.00000 -0.01238 -0.01260 2.07568 A13 2.11578 -0.00158 0.00000 -0.00584 -0.00522 2.11056 A14 2.09461 -0.00119 0.00000 0.00142 0.00040 2.09501 A15 1.73362 0.00874 0.00000 0.02990 0.02937 1.76299 A16 2.00308 -0.00014 0.00000 -0.00079 -0.00047 2.00261 A17 1.55070 -0.00168 0.00000 -0.04551 -0.04554 1.50516 A18 1.77369 -0.00020 0.00000 0.02556 0.02572 1.79940 A19 1.58699 0.00387 0.00000 0.00024 0.00010 1.58709 A20 1.57427 0.00408 0.00000 0.00216 0.00207 1.57634 A21 1.91866 -0.00287 0.00000 -0.01073 -0.01044 1.90822 A22 2.01181 -0.00053 0.00000 -0.00044 -0.00043 2.01138 A23 2.09431 -0.00095 0.00000 0.00054 0.00075 2.09505 A24 2.09407 -0.00058 0.00000 0.00363 0.00334 2.09741 A25 1.91893 -0.00295 0.00000 -0.01102 -0.01074 1.90819 A26 1.57374 0.00412 0.00000 0.00278 0.00270 1.57643 A27 1.58528 0.00392 0.00000 0.00075 0.00060 1.58588 A28 2.09448 -0.00058 0.00000 0.00332 0.00303 2.09751 A29 2.09494 -0.00096 0.00000 0.00024 0.00045 2.09539 A30 2.01156 -0.00051 0.00000 -0.00015 -0.00015 2.01141 D1 -2.71632 0.00326 0.00000 -0.06142 -0.06144 -2.77777 D2 0.60455 0.00522 0.00000 -0.02218 -0.02197 0.58258 D3 0.01019 -0.00496 0.00000 -0.07517 -0.07506 -0.06487 D4 -2.95212 -0.00301 0.00000 -0.03593 -0.03559 -2.98771 D5 1.91856 0.00019 0.00000 -0.02412 -0.02375 1.89480 D6 -1.04376 0.00215 0.00000 0.01512 0.01572 -1.02804 D7 2.93075 -0.00013 0.00000 -0.00967 -0.00965 2.92110 D8 0.91882 0.00028 0.00000 -0.00928 -0.00926 0.90956 D9 -1.21391 -0.00018 0.00000 -0.01166 -0.01136 -1.22527 D10 0.92266 0.00039 0.00000 -0.00100 -0.00063 0.92203 D11 -1.08928 0.00080 0.00000 -0.00061 -0.00024 -1.08951 D12 3.06118 0.00034 0.00000 -0.00299 -0.00234 3.05884 D13 -1.23193 -0.00138 0.00000 -0.02177 -0.02189 -1.25381 D14 3.03932 -0.00097 0.00000 -0.02138 -0.02150 3.01782 D15 0.90659 -0.00143 0.00000 -0.02377 -0.02360 0.88299 D16 2.96441 -0.00207 0.00000 -0.03961 -0.04002 2.92438 D17 -0.00047 0.00000 0.00000 0.00015 0.00014 -0.00033 D18 -0.00010 0.00001 0.00000 0.00009 0.00008 -0.00002 D19 -2.96498 0.00208 0.00000 0.03984 0.04025 -2.92473 D20 -0.60409 -0.00521 0.00000 0.02204 0.02183 -0.58226 D21 2.95042 0.00304 0.00000 0.03690 0.03655 2.98696 D22 1.04256 -0.00212 0.00000 -0.01471 -0.01532 1.02724 D23 2.71641 -0.00326 0.00000 0.06134 0.06136 2.77777 D24 -0.01227 0.00499 0.00000 0.07619 0.07607 0.06381 D25 -1.92013 -0.00017 0.00000 0.02458 0.02421 -1.89591 D26 -0.90320 0.00143 0.00000 0.02335 0.02318 -0.88003 D27 -3.03621 0.00097 0.00000 0.02110 0.02121 -3.01499 D28 1.23532 0.00136 0.00000 0.02119 0.02130 1.25663 D29 1.21697 0.00019 0.00000 0.01151 0.01121 1.22818 D30 -0.91603 -0.00027 0.00000 0.00926 0.00925 -0.90679 D31 -2.92769 0.00013 0.00000 0.00936 0.00934 -2.91835 D32 -3.05793 -0.00034 0.00000 0.00269 0.00203 -3.05590 D33 1.09226 -0.00079 0.00000 0.00044 0.00006 1.09232 D34 -0.91940 -0.00040 0.00000 0.00054 0.00015 -0.91925 D35 -0.00186 0.00001 0.00000 0.00028 0.00027 -0.00160 D36 1.78376 0.00292 0.00000 -0.00197 -0.00206 1.78170 D37 -1.80226 -0.00245 0.00000 0.00669 0.00654 -1.79572 D38 1.80018 0.00246 0.00000 -0.00643 -0.00629 1.79389 D39 -2.69738 0.00537 0.00000 -0.00867 -0.00861 -2.70599 D40 -0.00021 0.00001 0.00000 -0.00001 -0.00001 -0.00023 D41 -1.78778 -0.00291 0.00000 0.00295 0.00302 -1.78475 D42 -0.00216 0.00000 0.00000 0.00070 0.00070 -0.00145 D43 2.69501 -0.00537 0.00000 0.00936 0.00930 2.70431 Item Value Threshold Converged? Maximum Force 0.023446 0.000450 NO RMS Force 0.005390 0.000300 NO Maximum Displacement 0.154529 0.001800 NO RMS Displacement 0.046936 0.001200 NO Predicted change in Energy=-2.313316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.413883 1.430853 0.511435 2 1 0 0.089840 1.060198 1.479531 3 1 0 0.332225 2.509550 0.386014 4 6 0 1.302578 0.708636 -0.265288 5 1 0 1.868747 1.227503 -1.040181 6 6 0 1.310357 -0.694389 -0.265850 7 1 0 1.882254 -1.206259 -1.041200 8 6 0 0.430118 -1.427258 0.510461 9 1 0 0.101957 -1.061132 1.478893 10 1 0 0.360014 -2.506585 0.383606 11 6 0 -1.530238 0.685600 -0.263334 12 1 0 -1.388534 1.229454 -1.192793 13 1 0 -2.057128 1.230424 0.517412 14 6 0 -1.523570 -0.701219 -0.262538 15 1 0 -2.044029 -1.250266 0.519546 16 1 0 -1.376877 -1.245060 -1.191207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086093 0.000000 3 H 1.089030 1.831707 0.000000 4 C 1.383718 2.153769 2.146875 0.000000 5 H 2.136702 3.088924 2.457352 1.090976 0.000000 6 C 2.434029 2.759456 3.412756 1.403047 2.145940 7 H 3.394282 3.834535 4.271624 2.145900 2.433800 8 C 2.858157 2.691156 3.939991 2.434136 3.394392 9 H 2.691332 2.121365 3.741281 2.759663 3.834728 10 H 3.939882 3.741122 5.016213 3.412791 4.271635 11 C 2.221548 2.408850 2.686488 2.832911 3.528491 12 H 2.488706 3.058685 2.663135 2.893718 3.260855 13 H 2.479133 2.358839 2.713381 3.488912 4.223576 14 C 2.983034 2.956432 3.764789 3.158293 3.979009 15 H 3.637279 3.288345 4.449790 3.956392 4.886912 16 H 3.642297 3.820775 4.416532 3.442925 4.082947 6 7 8 9 10 6 C 0.000000 7 H 1.090983 0.000000 8 C 1.383682 2.136631 0.000000 9 H 2.153801 3.088914 1.086093 0.000000 10 H 2.146858 2.457262 1.089016 1.831825 0.000000 11 C 3.158063 3.978607 2.984280 2.958123 3.765851 12 H 3.441571 4.080899 3.642346 3.821813 4.415931 13 H 3.957065 4.887272 3.640015 3.292009 4.452608 14 C 2.833937 3.530016 2.222961 2.409244 2.687887 15 H 3.489663 4.225347 2.480486 2.358256 2.715923 16 H 2.894952 3.262812 2.488795 3.057812 2.662381 11 12 13 14 15 11 C 0.000000 12 H 1.086163 0.000000 13 H 1.088123 1.836252 0.000000 14 C 1.386836 2.147349 2.150408 0.000000 15 H 2.150456 3.083957 2.480726 1.088111 0.000000 16 H 2.147538 2.474543 3.083853 1.086144 1.836245 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.424894 1.429339 0.501261 2 1 0 0.118094 1.060029 1.475470 3 1 0 0.344905 2.508320 0.377215 4 6 0 1.295799 0.703681 -0.292227 5 1 0 1.848944 1.220314 -1.077943 6 6 0 1.298286 -0.699364 -0.292660 7 1 0 1.853270 -1.213481 -1.078737 8 6 0 0.430352 -1.428813 0.500543 9 1 0 0.122213 -1.061333 1.475020 10 1 0 0.353765 -2.507885 0.375270 11 6 0 -1.536525 0.691315 -0.235917 12 1 0 -1.410635 1.234514 -1.168031 13 1 0 -2.046283 1.238219 0.554687 14 6 0 -1.535061 -0.695520 -0.234973 15 1 0 -2.042481 -1.242504 0.557062 16 1 0 -1.408262 -1.240026 -1.166178 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3485565 3.5916578 2.3240063 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 225.6044746210 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= 2.21D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_631G_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000079 -0.008440 0.001877 Ang= 0.99 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543570711 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.007242824 0.001200349 -0.001251571 2 1 0.001389128 0.000911225 -0.000727786 3 1 0.001384301 -0.000949854 0.001449955 4 6 0.006612707 -0.002594458 -0.000741931 5 1 -0.001374139 -0.000611160 0.000526509 6 6 0.006583963 0.002653302 -0.000758661 7 1 -0.001385242 0.000594510 0.000522505 8 6 -0.007245482 -0.001233611 -0.001254505 9 1 0.001400525 -0.000901129 -0.000734712 10 1 0.001377496 0.000958430 0.001464731 11 6 0.002935565 0.007887260 0.001845010 12 1 -0.002376432 -0.000991782 0.000902207 13 1 -0.001336780 -0.001106322 -0.001990404 14 6 0.003025340 -0.007889617 0.001849357 15 1 -0.001365563 0.001089875 -0.001993168 16 1 -0.002382561 0.000982981 0.000892466 ------------------------------------------------------------------- Cartesian Forces: Max 0.007889617 RMS 0.002931629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005380883 RMS 0.001280438 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.04232 0.00182 0.00581 0.01290 0.01479 Eigenvalues --- 0.01627 0.01984 0.02481 0.03121 0.03232 Eigenvalues --- 0.03362 0.03446 0.04189 0.04778 0.05289 Eigenvalues --- 0.05384 0.05441 0.05562 0.06203 0.06208 Eigenvalues --- 0.06568 0.07275 0.07616 0.11857 0.12125 Eigenvalues --- 0.13179 0.16850 0.17318 0.32755 0.32766 Eigenvalues --- 0.32816 0.32962 0.33006 0.33085 0.33417 Eigenvalues --- 0.33503 0.33722 0.33753 0.38374 0.46608 Eigenvalues --- 0.46868 0.51917 Eigenvectors required to have negative eigenvalues: R4 R11 D43 D39 D20 1 -0.57157 -0.57114 -0.19760 0.19716 -0.17636 D2 D23 D1 R14 A3 1 0.17632 -0.15419 0.15414 0.11920 0.11173 RFO step: Lambda0=4.168067439D-04 Lambda=-9.41984157D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02335246 RMS(Int)= 0.00016648 Iteration 2 RMS(Cart)= 0.00015119 RMS(Int)= 0.00010430 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010430 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05242 -0.00137 0.00000 -0.00401 -0.00401 2.04841 R2 2.05797 -0.00121 0.00000 -0.00339 -0.00339 2.05458 R3 2.61485 0.00430 0.00000 -0.00172 -0.00177 2.61308 R4 4.19812 0.00026 0.00000 0.08418 0.08421 4.28233 R5 2.06165 -0.00138 0.00000 -0.00359 -0.00359 2.05806 R6 2.65138 -0.00164 0.00000 0.00705 0.00698 2.65835 R7 2.06166 -0.00138 0.00000 -0.00361 -0.00361 2.05805 R8 2.61478 0.00430 0.00000 -0.00161 -0.00164 2.61314 R9 2.05242 -0.00138 0.00000 -0.00400 -0.00400 2.04842 R10 2.05794 -0.00121 0.00000 -0.00336 -0.00336 2.05459 R11 4.20079 0.00025 0.00000 0.08184 0.08187 4.28266 R12 2.05255 -0.00158 0.00000 -0.00374 -0.00374 2.04882 R13 2.05625 -0.00133 0.00000 -0.00353 -0.00353 2.05272 R14 2.62074 0.00538 0.00000 -0.00144 -0.00137 2.61937 R15 2.05623 -0.00133 0.00000 -0.00350 -0.00350 2.05273 R16 2.05251 -0.00158 0.00000 -0.00370 -0.00370 2.04882 A1 2.00239 -0.00006 0.00000 -0.00269 -0.00256 1.99983 A2 2.11045 -0.00046 0.00000 -0.00378 -0.00364 2.10681 A3 1.50603 -0.00067 0.00000 -0.02272 -0.02268 1.48335 A4 2.09497 -0.00049 0.00000 -0.00012 -0.00054 2.09443 A5 1.79928 0.00025 0.00000 0.02078 0.02077 1.82005 A6 1.76317 0.00271 0.00000 0.01567 0.01550 1.77867 A7 2.07575 0.00012 0.00000 -0.00499 -0.00511 2.07064 A8 2.12435 -0.00067 0.00000 0.00499 0.00496 2.12932 A9 2.06284 0.00040 0.00000 -0.00469 -0.00483 2.05801 A10 2.06277 0.00040 0.00000 -0.00464 -0.00478 2.05799 A11 2.12456 -0.00067 0.00000 0.00483 0.00482 2.12938 A12 2.07568 0.00012 0.00000 -0.00496 -0.00508 2.07060 A13 2.11056 -0.00045 0.00000 -0.00384 -0.00369 2.10687 A14 2.09501 -0.00049 0.00000 -0.00028 -0.00072 2.09429 A15 1.76299 0.00272 0.00000 0.01594 0.01578 1.77877 A16 2.00261 -0.00007 0.00000 -0.00290 -0.00277 1.99984 A17 1.50516 -0.00067 0.00000 -0.02206 -0.02203 1.48313 A18 1.79940 0.00025 0.00000 0.02093 0.02093 1.82033 A19 1.58709 0.00122 0.00000 0.00496 0.00496 1.59205 A20 1.57634 0.00133 0.00000 0.00599 0.00598 1.58232 A21 1.90822 -0.00070 0.00000 -0.00338 -0.00336 1.90486 A22 2.01138 -0.00007 0.00000 -0.00103 -0.00106 2.01032 A23 2.09505 -0.00031 0.00000 0.00077 0.00083 2.09588 A24 2.09741 -0.00035 0.00000 -0.00279 -0.00286 2.09455 A25 1.90819 -0.00072 0.00000 -0.00327 -0.00325 1.90494 A26 1.57643 0.00134 0.00000 0.00637 0.00637 1.58280 A27 1.58588 0.00123 0.00000 0.00581 0.00579 1.59167 A28 2.09751 -0.00035 0.00000 -0.00300 -0.00308 2.09443 A29 2.09539 -0.00032 0.00000 0.00045 0.00052 2.09591 A30 2.01141 -0.00006 0.00000 -0.00104 -0.00107 2.01034 D1 -2.77777 0.00093 0.00000 -0.03187 -0.03189 -2.80965 D2 0.58258 0.00168 0.00000 -0.00620 -0.00616 0.57641 D3 -0.06487 -0.00182 0.00000 -0.05034 -0.05030 -0.11517 D4 -2.98771 -0.00106 0.00000 -0.02468 -0.02457 -3.01229 D5 1.89480 0.00018 0.00000 -0.01361 -0.01354 1.88126 D6 -1.02804 0.00094 0.00000 0.01205 0.01218 -1.01586 D7 2.92110 -0.00001 0.00000 -0.00930 -0.00931 2.91180 D8 0.90956 0.00001 0.00000 -0.00846 -0.00849 0.90107 D9 -1.22527 0.00000 0.00000 -0.00717 -0.00712 -1.23239 D10 0.92203 0.00020 0.00000 -0.00212 -0.00194 0.92009 D11 -1.08951 0.00022 0.00000 -0.00128 -0.00112 -1.09064 D12 3.05884 0.00021 0.00000 0.00001 0.00025 3.05909 D13 -1.25381 -0.00049 0.00000 -0.01679 -0.01686 -1.27068 D14 3.01782 -0.00047 0.00000 -0.01595 -0.01605 3.00178 D15 0.88299 -0.00048 0.00000 -0.01466 -0.01467 0.86832 D16 2.92438 -0.00078 0.00000 -0.02552 -0.02559 2.89879 D17 -0.00033 0.00000 0.00000 0.00037 0.00036 0.00004 D18 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00001 D19 -2.92473 0.00078 0.00000 0.02589 0.02596 -2.89877 D20 -0.58226 -0.00168 0.00000 0.00572 0.00567 -0.57659 D21 2.98696 0.00107 0.00000 0.02543 0.02532 3.01229 D22 1.02724 -0.00093 0.00000 -0.01161 -0.01174 1.01550 D23 2.77777 -0.00093 0.00000 0.03174 0.03176 2.80953 D24 0.06381 0.00183 0.00000 0.05145 0.05141 0.11521 D25 -1.89591 -0.00017 0.00000 0.01441 0.01434 -1.88157 D26 -0.88003 0.00048 0.00000 0.01287 0.01288 -0.86715 D27 -3.01499 0.00047 0.00000 0.01421 0.01430 -3.00070 D28 1.25663 0.00049 0.00000 0.01504 0.01511 1.27174 D29 1.22818 0.00000 0.00000 0.00545 0.00540 1.23358 D30 -0.90679 -0.00001 0.00000 0.00679 0.00682 -0.89997 D31 -2.91835 0.00001 0.00000 0.00763 0.00763 -2.91072 D32 -3.05590 -0.00021 0.00000 -0.00180 -0.00204 -3.05794 D33 1.09232 -0.00023 0.00000 -0.00046 -0.00062 1.09170 D34 -0.91925 -0.00021 0.00000 0.00038 0.00019 -0.91905 D35 -0.00160 0.00000 0.00000 0.00100 0.00099 -0.00061 D36 1.78170 0.00103 0.00000 0.00534 0.00531 1.78701 D37 -1.79572 -0.00090 0.00000 -0.00431 -0.00434 -1.80006 D38 1.79389 0.00091 0.00000 0.00533 0.00536 1.79925 D39 -2.70599 0.00193 0.00000 0.00967 0.00968 -2.69631 D40 -0.00023 0.00000 0.00000 0.00002 0.00002 -0.00020 D41 -1.78475 -0.00102 0.00000 -0.00290 -0.00288 -1.78763 D42 -0.00145 0.00000 0.00000 0.00144 0.00144 -0.00001 D43 2.70431 -0.00193 0.00000 -0.00821 -0.00821 2.69610 Item Value Threshold Converged? Maximum Force 0.005381 0.000450 NO RMS Force 0.001280 0.000300 NO Maximum Displacement 0.079829 0.001800 NO RMS Displacement 0.023316 0.001200 NO Predicted change in Energy=-2.700465D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431220 1.438326 0.507961 2 1 0 0.090386 1.066970 1.467606 3 1 0 0.372304 2.517963 0.393945 4 6 0 1.327546 0.710580 -0.253007 5 1 0 1.885541 1.223678 -1.034964 6 6 0 1.335156 -0.696139 -0.253370 7 1 0 1.898665 -1.202742 -1.035607 8 6 0 0.446743 -1.434019 0.507177 9 1 0 0.101949 -1.067044 1.467100 10 1 0 0.399667 -2.514165 0.392459 11 6 0 -1.560335 0.684821 -0.267404 12 1 0 -1.430778 1.228863 -1.196216 13 1 0 -2.084050 1.225485 0.515762 14 6 0 -1.553118 -0.701273 -0.267214 15 1 0 -2.071208 -1.247036 0.516168 16 1 0 -1.418092 -1.244218 -1.195891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083970 0.000000 3 H 1.087238 1.826912 0.000000 4 C 1.382783 2.148973 2.144218 0.000000 5 H 2.131136 3.083828 2.450886 1.089076 0.000000 6 C 2.439809 2.760392 3.417098 1.406740 2.144648 7 H 3.392821 3.832432 4.268142 2.144630 2.426456 8 C 2.872387 2.702657 3.954305 2.439876 3.392889 9 H 2.702822 2.134045 3.751937 2.760580 3.832615 10 H 3.954304 3.751816 5.032202 3.417098 4.268118 11 C 2.266109 2.425114 2.744610 2.888031 3.571215 12 H 2.532811 3.071824 2.727911 2.960847 3.320241 13 H 2.524271 2.378930 2.778312 3.534844 4.261738 14 C 3.019334 2.972774 3.808918 3.208076 4.014879 15 H 3.670611 3.306410 4.490090 3.996926 4.915923 16 H 3.676834 3.835533 4.459495 3.499827 4.126790 6 7 8 9 10 6 C 0.000000 7 H 1.089074 0.000000 8 C 1.382815 2.131138 0.000000 9 H 2.149043 3.083852 1.083977 0.000000 10 H 2.144167 2.450754 1.087240 1.826923 0.000000 11 C 3.207976 4.014686 3.019572 2.973334 3.809269 12 H 3.499283 4.125977 3.676625 3.835843 4.459223 13 H 3.996895 4.915795 3.671232 3.307464 4.490994 14 C 2.888311 3.571652 2.266284 2.425052 2.745016 15 H 3.535391 4.262611 2.524900 2.378924 2.779594 16 H 2.961268 3.320886 2.532603 3.071390 2.727612 11 12 13 14 15 11 C 0.000000 12 H 1.084186 0.000000 13 H 1.086252 1.832388 0.000000 14 C 1.386112 2.145562 2.146470 0.000000 15 H 2.146403 3.077740 2.472554 1.086260 0.000000 16 H 2.145579 2.473113 3.077773 1.084187 1.832406 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.445291 1.436177 0.493023 2 1 0 0.128356 1.066754 1.461564 3 1 0 0.388902 2.516083 0.380282 4 6 0 1.317174 0.703685 -0.291428 5 1 0 1.856675 1.213762 -1.088201 6 6 0 1.317532 -0.703055 -0.291549 7 1 0 1.857290 -1.212694 -1.088425 8 6 0 0.446006 -1.436210 0.492735 9 1 0 0.128919 -1.067291 1.461425 10 1 0 0.390319 -2.516120 0.379660 11 6 0 -1.570152 0.692804 -0.228528 12 1 0 -1.462701 1.236005 -1.160648 13 1 0 -2.069931 1.236300 0.568201 14 6 0 -1.570066 -0.693308 -0.228092 15 1 0 -2.069806 -1.236254 0.569047 16 1 0 -1.462738 -1.237108 -1.159877 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3377296 3.4799799 2.2673186 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 224.2464878411 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= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_631G_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000056 -0.003122 0.000691 Ang= 0.37 deg. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -234.543869027 A.U. after 12 cycles NFock= 12 Conv=0.65D-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 -0.000677373 0.000112179 -0.000307685 2 1 0.000118075 0.000099791 0.000096118 3 1 0.000067803 0.000050913 0.000210514 4 6 0.000636013 -0.000343429 -0.000252891 5 1 0.000161012 0.000013743 0.000114366 6 6 0.000609671 0.000337106 -0.000245526 7 1 0.000161782 -0.000013332 0.000113275 8 6 -0.000648698 -0.000102128 -0.000308263 9 1 0.000122703 -0.000097239 0.000090695 10 1 0.000056233 -0.000049182 0.000211932 11 6 0.000285593 0.000611404 0.000308483 12 1 -0.000302195 -0.000069481 -0.000029468 13 1 -0.000286108 -0.000065373 -0.000135102 14 6 0.000273881 -0.000610367 0.000296689 15 1 -0.000269750 0.000053936 -0.000133934 16 1 -0.000308641 0.000071460 -0.000029203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677373 RMS 0.000286974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000709789 RMS 0.000188156 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.03949 0.00183 0.00581 0.01299 0.01479 Eigenvalues --- 0.01814 0.01984 0.02480 0.03077 0.03231 Eigenvalues --- 0.03290 0.03444 0.04050 0.04774 0.05289 Eigenvalues --- 0.05383 0.05415 0.05563 0.06089 0.06206 Eigenvalues --- 0.06477 0.07265 0.07614 0.11848 0.12103 Eigenvalues --- 0.13165 0.16678 0.17313 0.32753 0.32766 Eigenvalues --- 0.32816 0.32962 0.33006 0.33086 0.33417 Eigenvalues --- 0.33496 0.33722 0.33745 0.38219 0.46559 Eigenvalues --- 0.46858 0.51879 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D43 D20 1 -0.57626 -0.57576 0.19644 -0.19598 -0.17318 D2 D23 D1 R14 A17 1 0.17283 -0.13865 0.13852 0.11629 0.11598 RFO step: Lambda0=2.752839253D-06 Lambda=-3.03902789D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00529206 RMS(Int)= 0.00000982 Iteration 2 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000466 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04841 0.00001 0.00000 0.00009 0.00009 2.04850 R2 2.05458 0.00002 0.00000 0.00010 0.00010 2.05468 R3 2.61308 0.00071 0.00000 0.00047 0.00046 2.61354 R4 4.28233 0.00023 0.00000 0.01034 0.01034 4.29266 R5 2.05806 0.00001 0.00000 0.00002 0.00002 2.05807 R6 2.65835 -0.00010 0.00000 0.00083 0.00083 2.65918 R7 2.05805 0.00001 0.00000 0.00002 0.00002 2.05807 R8 2.61314 0.00069 0.00000 0.00043 0.00042 2.61357 R9 2.04842 0.00001 0.00000 0.00008 0.00008 2.04850 R10 2.05459 0.00002 0.00000 0.00010 0.00010 2.05468 R11 4.28266 0.00023 0.00000 0.01007 0.01007 4.29273 R12 2.04882 -0.00005 0.00000 -0.00001 -0.00001 2.04880 R13 2.05272 0.00001 0.00000 0.00005 0.00005 2.05277 R14 2.61937 0.00051 0.00000 -0.00002 -0.00002 2.61935 R15 2.05273 0.00001 0.00000 0.00004 0.00004 2.05277 R16 2.04882 -0.00005 0.00000 -0.00001 -0.00001 2.04880 A1 1.99983 -0.00003 0.00000 -0.00130 -0.00130 1.99854 A2 2.10681 -0.00004 0.00000 -0.00086 -0.00086 2.10595 A3 1.48335 -0.00024 0.00000 -0.00462 -0.00461 1.47873 A4 2.09443 -0.00007 0.00000 0.00038 0.00036 2.09478 A5 1.82005 0.00000 0.00000 0.00348 0.00347 1.82352 A6 1.77867 0.00054 0.00000 0.00455 0.00454 1.78321 A7 2.07064 0.00012 0.00000 0.00040 0.00039 2.07103 A8 2.12932 -0.00018 0.00000 0.00062 0.00062 2.12993 A9 2.05801 0.00005 0.00000 -0.00021 -0.00021 2.05780 A10 2.05799 0.00005 0.00000 -0.00020 -0.00020 2.05779 A11 2.12938 -0.00017 0.00000 0.00058 0.00057 2.12995 A12 2.07060 0.00012 0.00000 0.00042 0.00042 2.07102 A13 2.10687 -0.00004 0.00000 -0.00092 -0.00091 2.10596 A14 2.09429 -0.00007 0.00000 0.00052 0.00050 2.09479 A15 1.77877 0.00054 0.00000 0.00442 0.00442 1.78318 A16 1.99984 -0.00003 0.00000 -0.00133 -0.00132 1.99852 A17 1.48313 -0.00024 0.00000 -0.00447 -0.00446 1.47867 A18 1.82033 -0.00001 0.00000 0.00328 0.00328 1.82361 A19 1.59205 0.00018 0.00000 0.00173 0.00173 1.59378 A20 1.58232 0.00019 0.00000 0.00201 0.00201 1.58433 A21 1.90486 -0.00010 0.00000 -0.00029 -0.00029 1.90457 A22 2.01032 0.00000 0.00000 -0.00030 -0.00030 2.01002 A23 2.09588 -0.00004 0.00000 -0.00031 -0.00031 2.09557 A24 2.09455 -0.00006 0.00000 -0.00083 -0.00083 2.09372 A25 1.90494 -0.00010 0.00000 -0.00038 -0.00038 1.90456 A26 1.58280 0.00018 0.00000 0.00164 0.00164 1.58444 A27 1.59167 0.00018 0.00000 0.00203 0.00203 1.59370 A28 2.09443 -0.00006 0.00000 -0.00071 -0.00071 2.09372 A29 2.09591 -0.00004 0.00000 -0.00034 -0.00034 2.09557 A30 2.01034 0.00000 0.00000 -0.00032 -0.00033 2.01001 D1 -2.80965 0.00025 0.00000 0.00482 0.00482 -2.80483 D2 0.57641 0.00025 0.00000 0.00102 0.00102 0.57744 D3 -0.11517 -0.00013 0.00000 -0.00011 -0.00011 -0.11528 D4 -3.01229 -0.00013 0.00000 -0.00390 -0.00390 -3.01619 D5 1.88126 0.00022 0.00000 0.00776 0.00777 1.88903 D6 -1.01586 0.00023 0.00000 0.00397 0.00397 -1.01189 D7 2.91180 -0.00001 0.00000 -0.00264 -0.00264 2.90916 D8 0.90107 -0.00001 0.00000 -0.00244 -0.00244 0.89862 D9 -1.23239 0.00000 0.00000 -0.00231 -0.00231 -1.23470 D10 0.92009 0.00009 0.00000 -0.00025 -0.00025 0.91984 D11 -1.09064 0.00008 0.00000 -0.00006 -0.00005 -1.09069 D12 3.05909 0.00009 0.00000 0.00007 0.00008 3.05917 D13 -1.27068 -0.00008 0.00000 -0.00432 -0.00432 -1.27500 D14 3.00178 -0.00009 0.00000 -0.00412 -0.00413 2.99765 D15 0.86832 -0.00008 0.00000 -0.00399 -0.00399 0.86433 D16 2.89879 0.00000 0.00000 0.00387 0.00386 2.90266 D17 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D18 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 D19 -2.89877 -0.00001 0.00000 -0.00384 -0.00384 -2.90261 D20 -0.57659 -0.00025 0.00000 -0.00082 -0.00082 -0.57741 D21 3.01229 0.00012 0.00000 0.00394 0.00394 3.01622 D22 1.01550 -0.00022 0.00000 -0.00367 -0.00367 1.01183 D23 2.80953 -0.00025 0.00000 -0.00462 -0.00462 2.80491 D24 0.11521 0.00013 0.00000 0.00014 0.00014 0.11535 D25 -1.88157 -0.00022 0.00000 -0.00747 -0.00747 -1.88905 D26 -0.86715 0.00007 0.00000 0.00275 0.00275 -0.86440 D27 -3.00070 0.00009 0.00000 0.00292 0.00293 -2.99777 D28 1.27174 0.00008 0.00000 0.00315 0.00315 1.27489 D29 1.23358 0.00000 0.00000 0.00105 0.00104 1.23462 D30 -0.89997 0.00001 0.00000 0.00121 0.00121 -0.89875 D31 -2.91072 0.00000 0.00000 0.00144 0.00144 -2.90928 D32 -3.05794 -0.00010 0.00000 -0.00133 -0.00134 -3.05928 D33 1.09170 -0.00008 0.00000 -0.00117 -0.00117 1.09053 D34 -0.91905 -0.00009 0.00000 -0.00094 -0.00094 -0.92000 D35 -0.00061 0.00000 0.00000 0.00066 0.00066 0.00005 D36 1.78701 0.00013 0.00000 0.00212 0.00212 1.78913 D37 -1.80006 -0.00014 0.00000 -0.00147 -0.00147 -1.80153 D38 1.79925 0.00013 0.00000 0.00249 0.00249 1.80174 D39 -2.69631 0.00026 0.00000 0.00394 0.00394 -2.69237 D40 -0.00020 0.00000 0.00000 0.00036 0.00036 0.00016 D41 -1.78763 -0.00014 0.00000 -0.00125 -0.00125 -1.78888 D42 -0.00001 -0.00001 0.00000 0.00020 0.00020 0.00019 D43 2.69610 -0.00027 0.00000 -0.00338 -0.00338 2.69272 Item Value Threshold Converged? Maximum Force 0.000710 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.019472 0.001800 NO RMS Displacement 0.005290 0.001200 NO Predicted change in Energy=-1.383105D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433043 1.439461 0.504844 2 1 0 0.089922 1.068412 1.463846 3 1 0 0.377347 2.519550 0.392994 4 6 0 1.331785 0.710754 -0.252794 5 1 0 1.895586 1.223576 -1.030770 6 6 0 1.339324 -0.696406 -0.253022 7 1 0 1.908593 -1.202896 -1.031165 8 6 0 0.448410 -1.434971 0.504337 9 1 0 0.101262 -1.067935 1.463434 10 1 0 0.404322 -2.515562 0.392158 11 6 0 -1.565905 0.684741 -0.266314 12 1 0 -1.441082 1.228814 -1.195749 13 1 0 -2.088940 1.224287 0.518116 14 6 0 -1.558490 -0.701341 -0.266615 15 1 0 -2.075871 -1.246796 0.517477 16 1 0 -1.427709 -1.243636 -1.196270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084018 0.000000 3 H 1.087292 1.826236 0.000000 4 C 1.383028 2.148721 2.144700 0.000000 5 H 2.131607 3.083441 2.451877 1.089084 0.000000 6 C 2.440827 2.761019 3.418349 1.407180 2.144913 7 H 3.393909 3.832947 4.269607 2.144906 2.426506 8 C 2.874473 2.704829 3.956726 2.440847 3.393927 9 H 2.704812 2.136377 3.753946 2.761043 3.832972 10 H 3.956732 3.753962 5.035184 3.418371 4.269630 11 C 2.271580 2.425370 2.752715 2.897838 3.585617 12 H 2.539435 3.072971 2.738026 2.974280 3.340748 13 H 2.531180 2.380365 2.788536 3.543921 4.274984 14 C 3.023968 2.973850 3.815323 3.216814 4.027391 15 H 3.675702 3.308544 4.496569 4.004677 4.926690 16 H 3.681738 3.837315 4.466044 3.510640 4.142320 6 7 8 9 10 6 C 0.000000 7 H 1.089084 0.000000 8 C 1.383039 2.131609 0.000000 9 H 2.148733 3.083453 1.084018 0.000000 10 H 2.144717 2.451891 1.087292 1.826226 0.000000 11 C 3.216846 4.027444 3.023994 2.973776 3.815405 12 H 3.510821 4.142538 3.681877 3.837334 4.466241 13 H 4.004586 4.926637 3.675593 3.308306 4.496519 14 C 2.897850 3.585632 2.271613 2.425332 2.752818 15 H 3.544031 4.275064 2.531319 2.380490 2.788696 16 H 2.974164 3.340634 2.539389 3.072890 2.738109 11 12 13 14 15 11 C 0.000000 12 H 1.084180 0.000000 13 H 1.086280 1.832232 0.000000 14 C 1.386102 2.145361 2.145978 0.000000 15 H 2.145979 3.076808 2.471118 1.086280 0.000000 16 H 2.145356 2.472485 3.076847 1.084180 1.832226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446980 1.437247 0.490412 2 1 0 0.127355 1.068193 1.458262 3 1 0 0.394063 2.517595 0.379727 4 6 0 1.321527 0.703653 -0.290470 5 1 0 1.867283 1.213342 -1.083232 6 6 0 1.321613 -0.703527 -0.290447 7 1 0 1.867440 -1.213164 -1.083194 8 6 0 0.447123 -1.437226 0.490418 9 1 0 0.127379 -1.068185 1.458233 10 1 0 0.394371 -2.517589 0.379788 11 6 0 -1.575606 0.692986 -0.227431 12 1 0 -1.472504 1.236223 -1.160013 13 1 0 -2.074875 1.235435 0.570369 14 6 0 -1.575534 -0.693116 -0.227485 15 1 0 -2.074899 -1.235682 0.570174 16 1 0 -1.472229 -1.236262 -1.160097 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3386941 3.4615785 2.2573280 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 224.0140625697 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= 2.29D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_631G_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000012 -0.000027 0.000074 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543884996 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0103 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 -0.000051319 -0.000018015 -0.000043082 2 1 0.000006301 0.000010511 -0.000013044 3 1 -0.000020450 0.000003248 0.000017902 4 6 0.000088225 -0.000055669 -0.000037119 5 1 0.000029643 0.000013831 0.000034655 6 6 0.000081563 0.000048824 -0.000037171 7 1 0.000030706 -0.000014343 0.000035567 8 6 -0.000046215 0.000026637 -0.000041762 9 1 0.000008556 -0.000010422 -0.000011878 10 1 -0.000021551 -0.000002938 0.000014622 11 6 -0.000003778 0.000031024 0.000064888 12 1 -0.000021568 -0.000011660 -0.000003867 13 1 -0.000027628 0.000006539 -0.000018269 14 6 -0.000004857 -0.000031815 0.000057507 15 1 -0.000017934 -0.000008566 -0.000012462 16 1 -0.000029693 0.000012815 -0.000006487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088225 RMS 0.000032841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000137500 RMS 0.000033364 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03923 0.00188 0.00582 0.01302 0.01479 Eigenvalues --- 0.01768 0.01984 0.02480 0.03085 0.03229 Eigenvalues --- 0.03267 0.03443 0.03999 0.04773 0.05289 Eigenvalues --- 0.05325 0.05382 0.05545 0.05909 0.06205 Eigenvalues --- 0.06460 0.07276 0.07614 0.11849 0.12078 Eigenvalues --- 0.13166 0.16236 0.17312 0.32748 0.32766 Eigenvalues --- 0.32814 0.32962 0.33006 0.33085 0.33417 Eigenvalues --- 0.33497 0.33721 0.33742 0.38110 0.46509 Eigenvalues --- 0.46855 0.51884 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D43 D20 1 0.57327 0.57216 -0.20215 0.19949 0.17235 D2 D1 D23 A17 A3 1 -0.17231 -0.14089 0.14050 -0.11722 -0.11695 RFO step: Lambda0=1.179402646D-08 Lambda=-1.16433180D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111628 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04850 -0.00002 0.00000 -0.00006 -0.00006 2.04843 R2 2.05468 0.00000 0.00000 0.00001 0.00001 2.05469 R3 2.61354 0.00008 0.00000 0.00010 0.00010 2.61364 R4 4.29266 0.00003 0.00000 0.00099 0.00099 4.29366 R5 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05805 R6 2.65918 -0.00004 0.00000 0.00004 0.00004 2.65923 R7 2.05807 0.00000 0.00000 -0.00002 -0.00002 2.05805 R8 2.61357 0.00007 0.00000 0.00008 0.00008 2.61364 R9 2.04850 -0.00002 0.00000 -0.00006 -0.00006 2.04843 R10 2.05468 0.00000 0.00000 0.00001 0.00001 2.05469 R11 4.29273 0.00003 0.00000 0.00085 0.00085 4.29358 R12 2.04880 -0.00001 0.00000 0.00000 0.00000 2.04881 R13 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R14 2.61935 0.00002 0.00000 -0.00004 -0.00004 2.61932 R15 2.05277 0.00000 0.00000 0.00000 0.00000 2.05277 R16 2.04880 0.00000 0.00000 0.00001 0.00001 2.04881 A1 1.99854 0.00000 0.00000 -0.00022 -0.00022 1.99832 A2 2.10595 0.00000 0.00000 -0.00016 -0.00016 2.10579 A3 1.47873 -0.00008 0.00000 -0.00115 -0.00115 1.47758 A4 2.09478 -0.00002 0.00000 0.00018 0.00017 2.09496 A5 1.82352 -0.00003 0.00000 0.00010 0.00010 1.82362 A6 1.78321 0.00014 0.00000 0.00131 0.00131 1.78452 A7 2.07103 0.00002 0.00000 0.00005 0.00005 2.07109 A8 2.12993 -0.00005 0.00000 -0.00007 -0.00007 2.12987 A9 2.05780 0.00003 0.00000 0.00022 0.00022 2.05802 A10 2.05779 0.00003 0.00000 0.00024 0.00024 2.05803 A11 2.12995 -0.00005 0.00000 -0.00010 -0.00010 2.12985 A12 2.07102 0.00002 0.00000 0.00008 0.00008 2.07109 A13 2.10596 0.00000 0.00000 -0.00019 -0.00019 2.10577 A14 2.09479 -0.00002 0.00000 0.00018 0.00017 2.09497 A15 1.78318 0.00014 0.00000 0.00133 0.00133 1.78451 A16 1.99852 0.00000 0.00000 -0.00021 -0.00021 1.99831 A17 1.47867 -0.00008 0.00000 -0.00106 -0.00106 1.47761 A18 1.82361 -0.00004 0.00000 0.00003 0.00003 1.82364 A19 1.59378 0.00002 0.00000 0.00023 0.00023 1.59401 A20 1.58433 0.00002 0.00000 0.00020 0.00020 1.58453 A21 1.90457 -0.00003 0.00000 -0.00010 -0.00010 1.90447 A22 2.01002 0.00000 0.00000 -0.00008 -0.00008 2.00994 A23 2.09557 0.00000 0.00000 -0.00020 -0.00020 2.09537 A24 2.09372 0.00000 0.00000 0.00014 0.00014 2.09387 A25 1.90456 -0.00003 0.00000 -0.00010 -0.00010 1.90447 A26 1.58444 0.00002 0.00000 0.00006 0.00006 1.58450 A27 1.59370 0.00003 0.00000 0.00037 0.00037 1.59408 A28 2.09372 0.00000 0.00000 0.00015 0.00015 2.09387 A29 2.09557 0.00000 0.00000 -0.00021 -0.00021 2.09535 A30 2.01001 0.00000 0.00000 -0.00008 -0.00008 2.00993 D1 -2.80483 0.00004 0.00000 0.00145 0.00145 -2.80339 D2 0.57744 0.00004 0.00000 0.00039 0.00039 0.57783 D3 -0.11528 0.00000 0.00000 0.00088 0.00088 -0.11439 D4 -3.01619 0.00000 0.00000 -0.00017 -0.00017 -3.01636 D5 1.88903 0.00005 0.00000 0.00206 0.00206 1.89109 D6 -1.01189 0.00005 0.00000 0.00101 0.00101 -1.01088 D7 2.90916 0.00000 0.00000 -0.00024 -0.00024 2.90891 D8 0.89862 0.00000 0.00000 -0.00017 -0.00017 0.89845 D9 -1.23470 0.00000 0.00000 -0.00039 -0.00039 -1.23509 D10 0.91984 0.00002 0.00000 0.00026 0.00026 0.92010 D11 -1.09069 0.00002 0.00000 0.00033 0.00033 -1.09036 D12 3.05917 0.00002 0.00000 0.00011 0.00011 3.05928 D13 -1.27500 -0.00001 0.00000 -0.00060 -0.00061 -1.27561 D14 2.99765 -0.00001 0.00000 -0.00053 -0.00053 2.99712 D15 0.86433 -0.00001 0.00000 -0.00075 -0.00075 0.86357 D16 2.90266 0.00000 0.00000 0.00104 0.00104 2.90370 D17 0.00005 0.00000 0.00000 -0.00002 -0.00002 0.00003 D18 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D19 -2.90261 0.00000 0.00000 -0.00104 -0.00104 -2.90365 D20 -0.57741 -0.00004 0.00000 -0.00042 -0.00042 -0.57783 D21 3.01622 0.00000 0.00000 0.00018 0.00018 3.01641 D22 1.01183 -0.00005 0.00000 -0.00093 -0.00093 1.01090 D23 2.80491 -0.00004 0.00000 -0.00151 -0.00151 2.80340 D24 0.11535 0.00000 0.00000 -0.00091 -0.00091 0.11445 D25 -1.88905 -0.00005 0.00000 -0.00201 -0.00202 -1.89106 D26 -0.86440 0.00001 0.00000 0.00063 0.00063 -0.86377 D27 -2.99777 0.00001 0.00000 0.00047 0.00047 -2.99731 D28 1.27489 0.00001 0.00000 0.00053 0.00053 1.27542 D29 1.23462 0.00000 0.00000 0.00025 0.00025 1.23488 D30 -0.89875 0.00000 0.00000 0.00009 0.00009 -0.89866 D31 -2.90928 0.00000 0.00000 0.00016 0.00016 -2.90912 D32 -3.05928 -0.00002 0.00000 -0.00021 -0.00021 -3.05950 D33 1.09053 -0.00002 0.00000 -0.00038 -0.00038 1.09015 D34 -0.92000 -0.00002 0.00000 -0.00031 -0.00031 -0.92030 D35 0.00005 0.00000 0.00000 0.00005 0.00005 0.00010 D36 1.78913 0.00000 0.00000 0.00013 0.00013 1.78926 D37 -1.80153 -0.00001 0.00000 -0.00025 -0.00025 -1.80178 D38 1.80174 0.00001 0.00000 0.00017 0.00017 1.80191 D39 -2.69237 0.00001 0.00000 0.00025 0.00025 -2.69212 D40 0.00016 0.00000 0.00000 -0.00013 -0.00013 0.00003 D41 -1.78888 -0.00001 0.00000 -0.00020 -0.00020 -1.78909 D42 0.00019 0.00000 0.00000 -0.00013 -0.00013 0.00007 D43 2.69272 -0.00002 0.00000 -0.00050 -0.00050 2.69222 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.004547 0.001800 NO RMS Displacement 0.001116 0.001200 YES Predicted change in Energy=-5.762793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433185 1.439421 0.504006 2 1 0 0.089543 1.068349 1.462775 3 1 0 0.377532 2.519542 0.392411 4 6 0 1.332714 0.710761 -0.252837 5 1 0 1.897992 1.223799 -1.029582 6 6 0 1.340232 -0.696420 -0.253078 7 1 0 1.910971 -1.203129 -1.029983 8 6 0 0.448511 -1.434889 0.503501 9 1 0 0.100915 -1.067801 1.462378 10 1 0 0.404412 -2.515511 0.391586 11 6 0 -1.566865 0.684710 -0.265847 12 1 0 -1.442861 1.228618 -1.195491 13 1 0 -2.089472 1.224361 0.518796 14 6 0 -1.559417 -0.701353 -0.266185 15 1 0 -2.076242 -1.246977 0.518156 16 1 0 -1.429550 -1.243429 -1.196101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083984 0.000000 3 H 1.087296 1.826083 0.000000 4 C 1.383080 2.148644 2.144856 0.000000 5 H 2.131677 3.083261 2.452104 1.089073 0.000000 6 C 2.440846 2.760939 3.418459 1.407202 2.145064 7 H 3.394119 3.832891 4.270002 2.145067 2.426963 8 C 2.874351 2.704675 3.956628 2.440836 3.394107 9 H 2.704633 2.136180 3.753715 2.760901 3.832856 10 H 3.956634 3.753751 5.035125 3.418459 4.270005 11 C 2.272106 2.424665 2.753288 2.899726 3.588753 12 H 2.540133 3.072511 2.738933 2.976674 3.344973 13 H 2.531851 2.379820 2.789190 3.545499 4.277539 14 C 3.024330 2.973250 3.815716 3.218489 4.030219 15 H 3.676161 3.308121 4.497054 4.006015 4.928973 16 H 3.682096 3.836871 4.466416 3.512650 4.145778 6 7 8 9 10 6 C 0.000000 7 H 1.089073 0.000000 8 C 1.383081 2.131684 0.000000 9 H 2.148632 3.083258 1.083985 0.000000 10 H 2.144864 2.452127 1.087296 1.826081 0.000000 11 C 3.218524 4.030283 3.024291 2.973137 3.815700 12 H 3.512765 4.145958 3.682137 3.836802 4.466513 13 H 4.006003 4.928992 3.676031 3.307892 4.496919 14 C 2.899683 3.588699 2.272062 2.424648 2.753264 15 H 3.545449 4.277444 2.531779 2.379847 2.789058 16 H 2.976609 3.344891 2.540160 3.072569 2.739044 11 12 13 14 15 11 C 0.000000 12 H 1.084183 0.000000 13 H 1.086280 1.832185 0.000000 14 C 1.386083 2.145223 2.146049 0.000000 15 H 2.146052 3.076740 2.471374 1.086280 0.000000 16 H 2.145215 2.472082 3.076744 1.084184 1.832185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447029 1.437183 0.489783 2 1 0 0.126565 1.068140 1.457323 3 1 0 0.394265 2.517566 0.379325 4 6 0 1.322568 0.703568 -0.290056 5 1 0 1.870103 1.213421 -1.081470 6 6 0 1.322541 -0.703634 -0.290030 7 1 0 1.870071 -1.213542 -1.081411 8 6 0 0.446945 -1.437168 0.489824 9 1 0 0.126485 -1.068040 1.457332 10 1 0 0.394152 -2.517559 0.379456 11 6 0 -1.576460 0.693060 -0.227320 12 1 0 -1.473870 1.236120 -1.160065 13 1 0 -2.075496 1.235654 0.570527 14 6 0 -1.576446 -0.693022 -0.227396 15 1 0 -2.075521 -1.235720 0.570356 16 1 0 -1.473817 -1.235963 -1.160208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401185 3.4585529 2.2557390 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 223.9852726140 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= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_631G_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000006 0.000080 0.000032 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885618 A.U. after 8 cycles NFock= 8 Conv=0.29D-08 -V/T= 2.0103 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 -0.000004979 -0.000008920 -0.000009123 2 1 -0.000003817 -0.000005595 -0.000000142 3 1 -0.000006561 0.000001126 -0.000002438 4 6 0.000013077 0.000001220 0.000003464 5 1 0.000000877 0.000001512 -0.000000825 6 6 0.000012150 -0.000000429 0.000004127 7 1 0.000000652 -0.000001540 -0.000000997 8 6 -0.000004080 0.000009340 -0.000007243 9 1 -0.000004255 0.000004364 -0.000000051 10 1 -0.000006954 -0.000000868 -0.000003817 11 6 -0.000001384 0.000001765 0.000008589 12 1 0.000003171 -0.000001307 -0.000001794 13 1 0.000000320 0.000003093 0.000001599 14 6 -0.000002142 -0.000002173 0.000007644 15 1 0.000000786 -0.000002403 0.000001854 16 1 0.000003140 0.000000816 -0.000000844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013077 RMS 0.000004771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021080 RMS 0.000004974 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04153 0.00191 0.00582 0.01344 0.01479 Eigenvalues --- 0.01812 0.01985 0.02480 0.03125 0.03229 Eigenvalues --- 0.03299 0.03443 0.04020 0.04773 0.05246 Eigenvalues --- 0.05289 0.05382 0.05520 0.05829 0.06205 Eigenvalues --- 0.06478 0.07242 0.07614 0.11850 0.12074 Eigenvalues --- 0.13166 0.16007 0.17311 0.32751 0.32766 Eigenvalues --- 0.32817 0.32962 0.33006 0.33085 0.33417 Eigenvalues --- 0.33501 0.33722 0.33753 0.38126 0.46496 Eigenvalues --- 0.46855 0.51878 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D43 D20 1 -0.57235 -0.57149 0.20050 -0.19946 -0.17362 D2 D1 D23 R14 A17 1 0.17343 0.14869 -0.14863 0.11674 0.11517 RFO step: Lambda0=1.274154216D-09 Lambda=-2.08960037D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011897 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04843 0.00000 0.00000 0.00001 0.00001 2.04844 R2 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R3 2.61364 0.00000 0.00000 -0.00001 -0.00001 2.61363 R4 4.29366 -0.00001 0.00000 0.00001 0.00001 4.29367 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R6 2.65923 0.00000 0.00000 0.00003 0.00003 2.65925 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R8 2.61364 0.00000 0.00000 -0.00001 -0.00001 2.61363 R9 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R10 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R11 4.29358 -0.00001 0.00000 0.00007 0.00007 4.29364 R12 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R13 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.61932 0.00000 0.00000 -0.00003 -0.00003 2.61929 R15 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.99832 0.00000 0.00000 0.00001 0.00001 1.99833 A2 2.10579 0.00000 0.00000 -0.00003 -0.00003 2.10577 A3 1.47758 -0.00001 0.00000 -0.00016 -0.00016 1.47743 A4 2.09496 0.00000 0.00000 0.00005 0.00005 2.09500 A5 1.82362 -0.00001 0.00000 -0.00012 -0.00012 1.82351 A6 1.78452 0.00002 0.00000 0.00018 0.00018 1.78470 A7 2.07109 0.00000 0.00000 0.00002 0.00002 2.07111 A8 2.12987 -0.00001 0.00000 -0.00004 -0.00004 2.12982 A9 2.05802 0.00000 0.00000 0.00002 0.00002 2.05804 A10 2.05803 0.00000 0.00000 0.00002 0.00002 2.05805 A11 2.12985 -0.00001 0.00000 -0.00003 -0.00003 2.12982 A12 2.07109 0.00000 0.00000 0.00001 0.00001 2.07111 A13 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A14 2.09497 0.00000 0.00000 0.00004 0.00004 2.09501 A15 1.78451 0.00002 0.00000 0.00017 0.00017 1.78469 A16 1.99831 0.00000 0.00000 0.00001 0.00001 1.99833 A17 1.47761 -0.00001 0.00000 -0.00017 -0.00017 1.47744 A18 1.82364 -0.00001 0.00000 -0.00014 -0.00014 1.82350 A19 1.59401 0.00000 0.00000 -0.00002 -0.00002 1.59399 A20 1.58453 0.00000 0.00000 -0.00005 -0.00005 1.58448 A21 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90445 A22 2.00994 0.00000 0.00000 0.00001 0.00001 2.00995 A23 2.09537 0.00000 0.00000 -0.00003 -0.00003 2.09534 A24 2.09387 0.00000 0.00000 0.00005 0.00005 2.09392 A25 1.90447 0.00000 0.00000 -0.00002 -0.00002 1.90444 A26 1.58450 0.00000 0.00000 -0.00006 -0.00006 1.58444 A27 1.59408 0.00000 0.00000 -0.00005 -0.00005 1.59403 A28 2.09387 0.00000 0.00000 0.00005 0.00005 2.09393 A29 2.09535 0.00000 0.00000 -0.00002 -0.00002 2.09534 A30 2.00993 0.00000 0.00000 0.00002 0.00002 2.00995 D1 -2.80339 0.00000 0.00000 0.00002 0.00002 -2.80337 D2 0.57783 0.00000 0.00000 0.00002 0.00002 0.57785 D3 -0.11439 0.00000 0.00000 0.00010 0.00010 -0.11430 D4 -3.01636 0.00000 0.00000 0.00009 0.00009 -3.01627 D5 1.89109 0.00000 0.00000 0.00011 0.00011 1.89120 D6 -1.01088 0.00001 0.00000 0.00010 0.00010 -1.01077 D7 2.90891 0.00000 0.00000 0.00008 0.00008 2.90900 D8 0.89845 0.00000 0.00000 0.00007 0.00007 0.89853 D9 -1.23509 0.00000 0.00000 0.00004 0.00004 -1.23505 D10 0.92010 0.00000 0.00000 0.00011 0.00011 0.92021 D11 -1.09036 0.00000 0.00000 0.00010 0.00010 -1.09026 D12 3.05928 0.00000 0.00000 0.00007 0.00007 3.05935 D13 -1.27561 0.00000 0.00000 0.00003 0.00003 -1.27558 D14 2.99712 0.00000 0.00000 0.00002 0.00002 2.99714 D15 0.86357 0.00000 0.00000 -0.00002 -0.00002 0.86356 D16 2.90370 0.00000 0.00000 -0.00001 -0.00001 2.90369 D17 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 D18 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 D19 -2.90365 0.00000 0.00000 -0.00002 -0.00002 -2.90367 D20 -0.57783 0.00000 0.00000 -0.00001 -0.00001 -0.57784 D21 3.01641 -0.00001 0.00000 -0.00013 -0.00013 3.01628 D22 1.01090 -0.00001 0.00000 -0.00011 -0.00011 1.01079 D23 2.80340 0.00000 0.00000 -0.00002 -0.00002 2.80338 D24 0.11445 0.00000 0.00000 -0.00014 -0.00014 0.11431 D25 -1.89106 0.00000 0.00000 -0.00012 -0.00012 -1.89118 D26 -0.86377 0.00000 0.00000 0.00010 0.00010 -0.86367 D27 -2.99731 0.00000 0.00000 0.00007 0.00007 -2.99724 D28 1.27542 0.00000 0.00000 0.00005 0.00005 1.27548 D29 1.23488 0.00000 0.00000 0.00006 0.00006 1.23493 D30 -0.89866 0.00000 0.00000 0.00003 0.00003 -0.89863 D31 -2.90912 0.00000 0.00000 0.00001 0.00001 -2.90910 D32 -3.05950 0.00000 0.00000 0.00003 0.00003 -3.05947 D33 1.09015 0.00000 0.00000 0.00000 0.00000 1.09015 D34 -0.92030 0.00000 0.00000 -0.00001 -0.00001 -0.92032 D35 0.00010 0.00000 0.00000 -0.00004 -0.00004 0.00006 D36 1.78926 0.00000 0.00000 -0.00010 -0.00010 1.78916 D37 -1.80178 0.00000 0.00000 0.00004 0.00004 -1.80174 D38 1.80191 0.00000 0.00000 -0.00009 -0.00009 1.80182 D39 -2.69212 0.00000 0.00000 -0.00015 -0.00015 -2.69227 D40 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 D41 -1.78909 0.00000 0.00000 0.00001 0.00001 -1.78908 D42 0.00007 0.00000 0.00000 -0.00005 -0.00005 0.00002 D43 2.69222 0.00000 0.00000 0.00009 0.00009 2.69231 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-9.810938D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2721 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0891 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4072 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3831 -DE/DX = 0.0 ! ! R9 R(8,9) 1.084 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R11 R(8,14) 2.2721 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0842 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4952 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6531 -DE/DX = 0.0 ! ! A3 A(2,1,11) 84.6593 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0323 -DE/DX = 0.0 ! ! A5 A(3,1,11) 104.4858 -DE/DX = 0.0 ! ! A6 A(4,1,11) 102.2453 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.6644 -DE/DX = 0.0 ! ! A8 A(1,4,6) 122.0324 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.916 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.9163 -DE/DX = 0.0 ! ! A11 A(4,6,8) 122.0315 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.665 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.6518 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0329 -DE/DX = 0.0 ! ! A15 A(6,8,14) 102.245 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.4949 -DE/DX = 0.0 ! ! A17 A(9,8,14) 84.6606 -DE/DX = 0.0 ! ! A18 A(10,8,14) 104.4868 -DE/DX = 0.0 ! ! A19 A(1,11,12) 91.3301 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.787 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.1178 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.1609 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0559 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9697 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.1178 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.785 -DE/DX = 0.0 ! ! A27 A(8,14,16) 91.334 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.97 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.055 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.1606 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -160.6222 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.1074 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -6.5543 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -172.8247 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 108.3515 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -57.9189 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 166.6684 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 51.4776 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -70.7655 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 52.718 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -62.4728 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 175.2841 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -73.0869 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 171.7223 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 49.4791 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 166.3696 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0015 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0011 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -166.367 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.1071 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 172.8274 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 57.9202 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 160.6229 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 6.5573 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -108.3498 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -49.4903 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -171.7329 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 73.0764 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 70.7533 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -51.4894 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -166.68 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -175.2963 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 62.4611 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.7296 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.006 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.5169 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -103.2344 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 103.242 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.2472 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0016 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.5071 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0038 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 154.2526 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433185 1.439421 0.504006 2 1 0 0.089543 1.068349 1.462775 3 1 0 0.377532 2.519542 0.392411 4 6 0 1.332714 0.710761 -0.252837 5 1 0 1.897992 1.223799 -1.029582 6 6 0 1.340232 -0.696420 -0.253078 7 1 0 1.910971 -1.203129 -1.029983 8 6 0 0.448511 -1.434889 0.503501 9 1 0 0.100915 -1.067801 1.462378 10 1 0 0.404412 -2.515511 0.391586 11 6 0 -1.566865 0.684710 -0.265847 12 1 0 -1.442861 1.228618 -1.195491 13 1 0 -2.089472 1.224361 0.518796 14 6 0 -1.559417 -0.701353 -0.266185 15 1 0 -2.076242 -1.246977 0.518156 16 1 0 -1.429550 -1.243429 -1.196101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083984 0.000000 3 H 1.087296 1.826083 0.000000 4 C 1.383080 2.148644 2.144856 0.000000 5 H 2.131677 3.083261 2.452104 1.089073 0.000000 6 C 2.440846 2.760939 3.418459 1.407202 2.145064 7 H 3.394119 3.832891 4.270002 2.145067 2.426963 8 C 2.874351 2.704675 3.956628 2.440836 3.394107 9 H 2.704633 2.136180 3.753715 2.760901 3.832856 10 H 3.956634 3.753751 5.035125 3.418459 4.270005 11 C 2.272106 2.424665 2.753288 2.899726 3.588753 12 H 2.540133 3.072511 2.738933 2.976674 3.344973 13 H 2.531851 2.379820 2.789190 3.545499 4.277539 14 C 3.024330 2.973250 3.815716 3.218489 4.030219 15 H 3.676161 3.308121 4.497054 4.006015 4.928973 16 H 3.682096 3.836871 4.466416 3.512650 4.145778 6 7 8 9 10 6 C 0.000000 7 H 1.089073 0.000000 8 C 1.383081 2.131684 0.000000 9 H 2.148632 3.083258 1.083985 0.000000 10 H 2.144864 2.452127 1.087296 1.826081 0.000000 11 C 3.218524 4.030283 3.024291 2.973137 3.815700 12 H 3.512765 4.145958 3.682137 3.836802 4.466513 13 H 4.006003 4.928992 3.676031 3.307892 4.496919 14 C 2.899683 3.588699 2.272062 2.424648 2.753264 15 H 3.545449 4.277444 2.531779 2.379847 2.789058 16 H 2.976609 3.344891 2.540160 3.072569 2.739044 11 12 13 14 15 11 C 0.000000 12 H 1.084183 0.000000 13 H 1.086280 1.832185 0.000000 14 C 1.386083 2.145223 2.146049 0.000000 15 H 2.146052 3.076740 2.471374 1.086280 0.000000 16 H 2.145215 2.472082 3.076744 1.084184 1.832185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447029 1.437183 0.489783 2 1 0 0.126565 1.068140 1.457323 3 1 0 0.394265 2.517566 0.379325 4 6 0 1.322568 0.703568 -0.290056 5 1 0 1.870103 1.213421 -1.081470 6 6 0 1.322541 -0.703634 -0.290030 7 1 0 1.870071 -1.213542 -1.081411 8 6 0 0.446945 -1.437168 0.489824 9 1 0 0.126485 -1.068040 1.457332 10 1 0 0.394152 -2.517559 0.379456 11 6 0 -1.576460 0.693060 -0.227320 12 1 0 -1.473870 1.236120 -1.160065 13 1 0 -2.075496 1.235654 0.570527 14 6 0 -1.576446 -0.693022 -0.227396 15 1 0 -2.075521 -1.235720 0.570356 16 1 0 -1.473817 -1.235963 -1.160208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401185 3.4585529 2.2557390 ********************************************************************** 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 -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73931 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22111 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01959 0.09612 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14675 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43182 0.46605 0.50500 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62704 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67247 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95408 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00753 1.05971 1.07047 Alpha virt. eigenvalues -- 1.11176 1.16085 1.23219 1.28852 1.38671 Alpha virt. eigenvalues -- 1.39795 1.49551 1.52972 1.60927 1.61229 Alpha virt. eigenvalues -- 1.73962 1.76504 1.82970 1.92176 1.93228 Alpha virt. eigenvalues -- 1.96106 1.97578 1.99287 2.03563 2.05345 Alpha virt. eigenvalues -- 2.09032 2.13056 2.19522 2.19776 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43193 2.52853 2.57661 Alpha virt. eigenvalues -- 2.60458 2.60924 2.67120 2.70069 2.87022 Alpha virt. eigenvalues -- 3.05001 4.12016 4.22899 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43254 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097540 0.370660 0.362287 0.564489 -0.059617 -0.043037 2 H 0.370660 0.564556 -0.043163 -0.029618 0.005452 -0.013398 3 H 0.362287 -0.043163 0.573310 -0.026898 -0.007309 0.005466 4 C 0.564489 -0.029618 -0.026898 4.789080 0.369501 0.546497 5 H -0.059617 0.005452 -0.007309 0.369501 0.617446 -0.045291 6 C -0.043037 -0.013398 0.005466 0.546497 -0.045291 4.789082 7 H 0.006653 -0.000012 -0.000159 -0.045290 -0.008003 0.369502 8 C -0.030614 0.005838 0.000390 -0.043037 0.006653 0.564488 9 H 0.005839 0.005140 -0.000092 -0.013399 -0.000012 -0.029618 10 H 0.000390 -0.000092 -0.000007 0.005466 -0.000159 -0.026898 11 C 0.090670 -0.013434 -0.004597 -0.013624 0.000601 -0.022239 12 H -0.007011 0.000918 -0.000779 -0.002515 0.000400 0.000448 13 H -0.008628 -0.002767 0.000387 0.000309 -0.000044 0.000524 14 C -0.014200 -0.006335 0.000937 -0.022239 -0.000100 -0.013626 15 H 0.000869 0.000433 -0.000025 0.000524 0.000006 0.000308 16 H 0.000601 -0.000001 -0.000023 0.000448 -0.000006 -0.002514 7 8 9 10 11 12 1 C 0.006653 -0.030614 0.005839 0.000390 0.090670 -0.007011 2 H -0.000012 0.005838 0.005140 -0.000092 -0.013434 0.000918 3 H -0.000159 0.000390 -0.000092 -0.000007 -0.004597 -0.000779 4 C -0.045290 -0.043037 -0.013399 0.005466 -0.013624 -0.002515 5 H -0.008003 0.006653 -0.000012 -0.000159 0.000601 0.000400 6 C 0.369502 0.564488 -0.029618 -0.026898 -0.022239 0.000448 7 H 0.617445 -0.059617 0.005452 -0.007309 -0.000100 -0.000006 8 C -0.059617 5.097539 0.370660 0.362286 -0.014201 0.000601 9 H 0.005452 0.370660 0.564561 -0.043164 -0.006336 -0.000001 10 H -0.007309 0.362286 -0.043164 0.573311 0.000937 -0.000023 11 C -0.000100 -0.014201 -0.006336 0.000937 5.023130 0.382184 12 H -0.000006 0.000601 -0.000001 -0.000023 0.382184 0.553320 13 H 0.000006 0.000868 0.000434 -0.000025 0.376816 -0.042359 14 C 0.000600 0.090676 -0.013437 -0.004597 0.570221 -0.034304 15 H -0.000044 -0.008630 -0.002767 0.000387 -0.038183 0.004827 16 H 0.000400 -0.007012 0.000918 -0.000779 -0.034305 -0.007934 13 14 15 16 1 C -0.008628 -0.014200 0.000869 0.000601 2 H -0.002767 -0.006335 0.000433 -0.000001 3 H 0.000387 0.000937 -0.000025 -0.000023 4 C 0.000309 -0.022239 0.000524 0.000448 5 H -0.000044 -0.000100 0.000006 -0.000006 6 C 0.000524 -0.013626 0.000308 -0.002514 7 H 0.000006 0.000600 -0.000044 0.000400 8 C 0.000868 0.090676 -0.008630 -0.007012 9 H 0.000434 -0.013437 -0.002767 0.000918 10 H -0.000025 -0.004597 0.000387 -0.000779 11 C 0.376816 0.570221 -0.038183 -0.034305 12 H -0.042359 -0.034304 0.004827 -0.007934 13 H 0.570652 -0.038184 -0.008125 0.004828 14 C -0.038184 5.023124 0.376816 0.382183 15 H -0.008125 0.376816 0.570648 -0.042359 16 H 0.004828 0.382183 -0.042359 0.553324 Mulliken charges: 1 1 C -0.336891 2 H 0.155821 3 H 0.140275 4 C -0.079695 5 H 0.120481 6 C -0.079695 7 H 0.120481 8 C -0.336888 9 H 0.155821 10 H 0.140275 11 C -0.297539 12 H 0.152233 13 H 0.145309 14 C -0.297535 15 H 0.145314 16 H 0.152231 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040795 4 C 0.040786 6 C 0.040786 8 C -0.040792 11 C 0.000004 14 C 0.000010 Electronic spatial extent (au): = 615.1300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= 0.0000 Z= 0.0067 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6395 YY= -35.6271 ZZ= -36.6986 XY= 0.0001 XZ= -2.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0280 ZZ= 0.9565 XY= 0.0001 XZ= -2.5882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6325 YYY= -0.0001 ZZZ= 0.1693 XYY= -1.1112 XXY= -0.0004 XXZ= -1.8797 XZZ= -1.1867 YZZ= 0.0002 YYZ= -1.1627 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1103 YYYY= -313.5698 ZZZZ= -102.6240 XXXY= 0.0005 XXXZ= -16.8006 YYYX= 0.0002 YYYZ= -0.0012 ZZZX= -2.7280 ZZZY= 0.0005 XXYY= -122.2732 XXZZ= -82.8035 YYZZ= -71.9646 XXYZ= 0.0000 YYXZ= -4.1383 ZZXY= -0.0002 N-N= 2.239852726140D+02 E-N=-9.900948707824D+02 KE= 2.321594130979D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FTS|RB3LYP|6-31G(d)|C6H10|SHP13|20-Oct- 2015|0||# opt=(calcfc,ts) freq b3lyp/6-31g(d) geom=connectivity integr al=grid=ultrafine||Title Card Required||0,1|C,0.4331848077,1.439421025 1,0.504006307|H,0.089542592,1.068349043,1.4627749471|H,0.3775323851,2. 5195421832,0.3924114501|C,1.332714256,0.7107612161,-0.2528370719|H,1.8 97991864,1.2237990425,-1.0295824213|C,1.3402316351,-0.6964204505,-0.25 30776009|H,1.9109706199,-1.2031288562,-1.0299833471|C,0.4485106305,-1. 4348894366,0.5035006034|H,0.100914954,-1.0678007651,1.4623781461|H,0.4 044121085,-2.515511353,0.3915864937|C,-1.5668653877,0.6847096895,-0.26 58466528|H,-1.4428610151,1.2286177097,-1.1954911212|H,-2.0894720081,1. 2243608016,0.5187956606|C,-1.5594174397,-0.7013528746,-0.2661846529|H, -2.0762424102,-1.2469774561,0.5181564022|H,-1.4295502921,-1.2434288585 ,-1.1961005919||Version=EM64W-G09RevD.01|State=1-A|HF=-234.5438856|RMS D=2.918e-009|RMSF=4.771e-006|Dipole=-0.1551478,-0.0008397,-0.0014202|Q uadrupole=-2.1162841,1.507645,0.6086391,-0.0190098,-1.9980965,-0.01056 56|PG=C01 [X(C6H10)]||@ MODELS ARE TO BE USED, NOT BELIEVED. -- PARAPHRASED BY H. THIEL IN "PRINCIPLES OF ECONOMETRICS" Job cpu time: 0 days 0 hours 5 minutes 17.0 seconds. File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 20 14:27:35 2015. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_631G_berny.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.4331848077,1.4394210251,0.504006307 H,0,0.089542592,1.068349043,1.4627749471 H,0,0.3775323851,2.5195421832,0.3924114501 C,0,1.332714256,0.7107612161,-0.2528370719 H,0,1.897991864,1.2237990425,-1.0295824213 C,0,1.3402316351,-0.6964204505,-0.2530776009 H,0,1.9109706199,-1.2031288562,-1.0299833471 C,0,0.4485106305,-1.4348894366,0.5035006034 H,0,0.100914954,-1.0678007651,1.4623781461 H,0,0.4044121085,-2.515511353,0.3915864937 C,0,-1.5668653877,0.6847096895,-0.2658466528 H,0,-1.4428610151,1.2286177097,-1.1954911212 H,0,-2.0894720081,1.2243608016,0.5187956606 C,0,-1.5594174397,-0.7013528746,-0.2661846529 H,0,-2.0762424102,-1.2469774561,0.5181564022 H,0,-1.4295502921,-1.2434288585,-1.1961005919 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0873 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3831 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2721 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0891 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.4072 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0891 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.3831 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.084 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0873 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.2721 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0842 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0863 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3861 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0842 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 114.4952 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.6531 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 84.6593 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 120.0323 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 104.4858 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 102.2453 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 118.6644 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 122.0324 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 117.916 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 117.9163 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 122.0315 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 118.665 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 120.6518 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.0329 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 102.245 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 114.4949 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 84.6606 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 104.4868 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 91.3301 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 90.787 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.1178 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 115.1609 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.0559 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 119.9697 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.1178 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.785 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 91.334 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.97 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.055 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 115.1606 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -160.6222 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.1074 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -6.5543 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -172.8247 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 108.3515 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -57.9189 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 166.6684 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 51.4776 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -70.7655 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 52.718 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -62.4728 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 175.2841 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -73.0869 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 171.7223 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 49.4791 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) 166.3696 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0015 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0011 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) -166.367 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -33.1071 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 172.8274 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 57.9202 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 160.6229 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) 6.5573 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -108.3498 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -49.4903 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -171.7329 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 73.0764 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 70.7533 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -51.4894 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -166.68 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -175.2963 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 62.4611 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -52.7296 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) 0.006 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 102.5169 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -103.2344 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 103.242 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -154.2472 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0016 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -102.5071 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0038 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 154.2526 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433185 1.439421 0.504006 2 1 0 0.089543 1.068349 1.462775 3 1 0 0.377532 2.519542 0.392411 4 6 0 1.332714 0.710761 -0.252837 5 1 0 1.897992 1.223799 -1.029582 6 6 0 1.340232 -0.696420 -0.253078 7 1 0 1.910971 -1.203129 -1.029983 8 6 0 0.448511 -1.434889 0.503501 9 1 0 0.100915 -1.067801 1.462378 10 1 0 0.404412 -2.515511 0.391586 11 6 0 -1.566865 0.684710 -0.265847 12 1 0 -1.442861 1.228618 -1.195491 13 1 0 -2.089472 1.224361 0.518796 14 6 0 -1.559417 -0.701353 -0.266185 15 1 0 -2.076242 -1.246977 0.518156 16 1 0 -1.429550 -1.243429 -1.196101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083984 0.000000 3 H 1.087296 1.826083 0.000000 4 C 1.383080 2.148644 2.144856 0.000000 5 H 2.131677 3.083261 2.452104 1.089073 0.000000 6 C 2.440846 2.760939 3.418459 1.407202 2.145064 7 H 3.394119 3.832891 4.270002 2.145067 2.426963 8 C 2.874351 2.704675 3.956628 2.440836 3.394107 9 H 2.704633 2.136180 3.753715 2.760901 3.832856 10 H 3.956634 3.753751 5.035125 3.418459 4.270005 11 C 2.272106 2.424665 2.753288 2.899726 3.588753 12 H 2.540133 3.072511 2.738933 2.976674 3.344973 13 H 2.531851 2.379820 2.789190 3.545499 4.277539 14 C 3.024330 2.973250 3.815716 3.218489 4.030219 15 H 3.676161 3.308121 4.497054 4.006015 4.928973 16 H 3.682096 3.836871 4.466416 3.512650 4.145778 6 7 8 9 10 6 C 0.000000 7 H 1.089073 0.000000 8 C 1.383081 2.131684 0.000000 9 H 2.148632 3.083258 1.083985 0.000000 10 H 2.144864 2.452127 1.087296 1.826081 0.000000 11 C 3.218524 4.030283 3.024291 2.973137 3.815700 12 H 3.512765 4.145958 3.682137 3.836802 4.466513 13 H 4.006003 4.928992 3.676031 3.307892 4.496919 14 C 2.899683 3.588699 2.272062 2.424648 2.753264 15 H 3.545449 4.277444 2.531779 2.379847 2.789058 16 H 2.976609 3.344891 2.540160 3.072569 2.739044 11 12 13 14 15 11 C 0.000000 12 H 1.084183 0.000000 13 H 1.086280 1.832185 0.000000 14 C 1.386083 2.145223 2.146049 0.000000 15 H 2.146052 3.076740 2.471374 1.086280 0.000000 16 H 2.145215 2.472082 3.076744 1.084184 1.832185 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447029 1.437183 0.489783 2 1 0 0.126565 1.068140 1.457323 3 1 0 0.394265 2.517566 0.379325 4 6 0 1.322568 0.703568 -0.290056 5 1 0 1.870103 1.213421 -1.081470 6 6 0 1.322541 -0.703634 -0.290030 7 1 0 1.870071 -1.213542 -1.081411 8 6 0 0.446945 -1.437168 0.489824 9 1 0 0.126485 -1.068040 1.457332 10 1 0 0.394152 -2.517559 0.379456 11 6 0 -1.576460 0.693060 -0.227320 12 1 0 -1.473870 1.236120 -1.160065 13 1 0 -2.075496 1.235654 0.570527 14 6 0 -1.576446 -0.693022 -0.227396 15 1 0 -2.075521 -1.235720 0.570356 16 1 0 -1.473817 -1.235963 -1.160208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401185 3.4585529 2.2557390 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 223.9852726140 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= 2.28D-03 NBF= 110 NBsUse= 110 1.00D-06 EigRej= -1.00D+00 NBFU= 110 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\shp13\Year 3 Computuational\PART 2\TS_guess_631G_berny.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=19629291. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -234.543885618 A.U. after 1 cycles NFock= 1 Conv=0.16D-08 -V/T= 2.0103 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 110 NBasis= 110 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 110 NOA= 23 NOB= 23 NVA= 87 NVB= 87 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=19575888. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 3.92D-15 1.96D-09 XBig12= 1.15D+02 7.24D+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= 1.23D+01 7.05D-01. 48 vectors produced by pass 2 Test12= 3.92D-15 1.96D-09 XBig12= 7.86D-02 6.86D-02. 48 vectors produced by pass 3 Test12= 3.92D-15 1.96D-09 XBig12= 9.19D-05 1.88D-03. 48 vectors produced by pass 4 Test12= 3.92D-15 1.96D-09 XBig12= 5.16D-08 4.91D-05. 19 vectors produced by pass 5 Test12= 3.92D-15 1.96D-09 XBig12= 3.20D-11 8.43D-07. 3 vectors produced by pass 6 Test12= 3.92D-15 1.96D-09 XBig12= 1.80D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 9.77D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 69.12 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 -- -10.18531 -10.18529 -10.18097 -10.18038 -10.17570 Alpha occ. eigenvalues -- -10.17520 -0.80027 -0.73931 -0.71080 -0.61715 Alpha occ. eigenvalues -- -0.57581 -0.51485 -0.48499 -0.45841 -0.42155 Alpha occ. eigenvalues -- -0.40123 -0.39990 -0.36126 -0.35004 -0.33746 Alpha occ. eigenvalues -- -0.33509 -0.22111 -0.21892 Alpha virt. eigenvalues -- -0.00860 0.01959 0.09612 0.10981 0.12511 Alpha virt. eigenvalues -- 0.14390 0.14675 0.15217 0.17259 0.20353 Alpha virt. eigenvalues -- 0.20553 0.23972 0.25002 0.29347 0.32424 Alpha virt. eigenvalues -- 0.36491 0.43182 0.46605 0.50500 0.52390 Alpha virt. eigenvalues -- 0.55561 0.57712 0.58426 0.61581 0.62704 Alpha virt. eigenvalues -- 0.64308 0.65793 0.67247 0.67542 0.73026 Alpha virt. eigenvalues -- 0.74528 0.82101 0.85456 0.86438 0.86460 Alpha virt. eigenvalues -- 0.86721 0.88481 0.89386 0.93857 0.95408 Alpha virt. eigenvalues -- 0.96127 0.98968 1.00753 1.05972 1.07047 Alpha virt. eigenvalues -- 1.11176 1.16085 1.23219 1.28852 1.38671 Alpha virt. eigenvalues -- 1.39795 1.49551 1.52972 1.60927 1.61229 Alpha virt. eigenvalues -- 1.73962 1.76504 1.82970 1.92176 1.93228 Alpha virt. eigenvalues -- 1.96106 1.97578 1.99287 2.03563 2.05345 Alpha virt. eigenvalues -- 2.09032 2.13056 2.19522 2.19776 2.25200 Alpha virt. eigenvalues -- 2.27781 2.27832 2.43193 2.52853 2.57661 Alpha virt. eigenvalues -- 2.60458 2.60924 2.67120 2.70069 2.87022 Alpha virt. eigenvalues -- 3.05001 4.12016 4.22899 4.27925 4.28743 Alpha virt. eigenvalues -- 4.43254 4.53694 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.097540 0.370660 0.362287 0.564489 -0.059617 -0.043037 2 H 0.370660 0.564556 -0.043163 -0.029618 0.005452 -0.013398 3 H 0.362287 -0.043163 0.573310 -0.026898 -0.007309 0.005466 4 C 0.564489 -0.029618 -0.026898 4.789080 0.369501 0.546497 5 H -0.059617 0.005452 -0.007309 0.369501 0.617446 -0.045291 6 C -0.043037 -0.013398 0.005466 0.546497 -0.045291 4.789082 7 H 0.006653 -0.000012 -0.000159 -0.045290 -0.008003 0.369502 8 C -0.030614 0.005838 0.000390 -0.043037 0.006653 0.564488 9 H 0.005839 0.005140 -0.000092 -0.013399 -0.000012 -0.029618 10 H 0.000390 -0.000092 -0.000007 0.005466 -0.000159 -0.026898 11 C 0.090670 -0.013434 -0.004597 -0.013624 0.000601 -0.022239 12 H -0.007011 0.000918 -0.000779 -0.002515 0.000400 0.000448 13 H -0.008628 -0.002767 0.000387 0.000309 -0.000044 0.000524 14 C -0.014200 -0.006335 0.000937 -0.022239 -0.000100 -0.013626 15 H 0.000869 0.000433 -0.000025 0.000524 0.000006 0.000308 16 H 0.000601 -0.000001 -0.000023 0.000448 -0.000006 -0.002514 7 8 9 10 11 12 1 C 0.006653 -0.030614 0.005839 0.000390 0.090670 -0.007011 2 H -0.000012 0.005838 0.005140 -0.000092 -0.013434 0.000918 3 H -0.000159 0.000390 -0.000092 -0.000007 -0.004597 -0.000779 4 C -0.045290 -0.043037 -0.013399 0.005466 -0.013624 -0.002515 5 H -0.008003 0.006653 -0.000012 -0.000159 0.000601 0.000400 6 C 0.369502 0.564488 -0.029618 -0.026898 -0.022239 0.000448 7 H 0.617445 -0.059617 0.005452 -0.007309 -0.000100 -0.000006 8 C -0.059617 5.097539 0.370660 0.362286 -0.014201 0.000601 9 H 0.005452 0.370660 0.564560 -0.043164 -0.006336 -0.000001 10 H -0.007309 0.362286 -0.043164 0.573311 0.000937 -0.000023 11 C -0.000100 -0.014201 -0.006336 0.000937 5.023129 0.382184 12 H -0.000006 0.000601 -0.000001 -0.000023 0.382184 0.553320 13 H 0.000006 0.000868 0.000434 -0.000025 0.376816 -0.042359 14 C 0.000600 0.090676 -0.013437 -0.004597 0.570221 -0.034304 15 H -0.000044 -0.008630 -0.002767 0.000387 -0.038183 0.004827 16 H 0.000400 -0.007012 0.000918 -0.000779 -0.034305 -0.007934 13 14 15 16 1 C -0.008628 -0.014200 0.000869 0.000601 2 H -0.002767 -0.006335 0.000433 -0.000001 3 H 0.000387 0.000937 -0.000025 -0.000023 4 C 0.000309 -0.022239 0.000524 0.000448 5 H -0.000044 -0.000100 0.000006 -0.000006 6 C 0.000524 -0.013626 0.000308 -0.002514 7 H 0.000006 0.000600 -0.000044 0.000400 8 C 0.000868 0.090676 -0.008630 -0.007012 9 H 0.000434 -0.013437 -0.002767 0.000918 10 H -0.000025 -0.004597 0.000387 -0.000779 11 C 0.376816 0.570221 -0.038183 -0.034305 12 H -0.042359 -0.034304 0.004827 -0.007934 13 H 0.570652 -0.038184 -0.008125 0.004828 14 C -0.038184 5.023124 0.376816 0.382183 15 H -0.008125 0.376816 0.570648 -0.042359 16 H 0.004828 0.382183 -0.042359 0.553324 Mulliken charges: 1 1 C -0.336891 2 H 0.155821 3 H 0.140275 4 C -0.079695 5 H 0.120481 6 C -0.079695 7 H 0.120481 8 C -0.336888 9 H 0.155821 10 H 0.140275 11 C -0.297538 12 H 0.152233 13 H 0.145309 14 C -0.297536 15 H 0.145314 16 H 0.152231 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.040795 4 C 0.040787 6 C 0.040786 8 C -0.040792 11 C 0.000004 14 C 0.000010 APT charges: 1 1 C 0.067116 2 H -0.004475 3 H 0.002108 4 C -0.060658 5 H 0.005098 6 C -0.060663 7 H 0.005100 8 C 0.067123 9 H -0.004482 10 H 0.002110 11 C -0.008315 12 H -0.005167 13 H 0.004286 14 C -0.008299 15 H 0.004294 16 H -0.005176 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.064749 4 C -0.055560 6 C -0.055563 8 C 0.064751 11 C -0.009195 14 C -0.009182 Electronic spatial extent (au): = 615.1300 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3943 Y= 0.0000 Z= 0.0067 Tot= 0.3944 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.6395 YY= -35.6271 ZZ= -36.6986 XY= 0.0001 XZ= -2.5882 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9845 YY= 2.0280 ZZ= 0.9565 XY= 0.0001 XZ= -2.5882 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6325 YYY= -0.0001 ZZZ= 0.1693 XYY= -1.1112 XXY= -0.0004 XXZ= -1.8797 XZZ= -1.1867 YZZ= 0.0002 YYZ= -1.1627 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -429.1103 YYYY= -313.5698 ZZZZ= -102.6240 XXXY= 0.0005 XXXZ= -16.8006 YYYX= 0.0002 YYYZ= -0.0012 ZZZX= -2.7280 ZZZY= 0.0005 XXYY= -122.2732 XXZZ= -82.8035 YYZZ= -71.9646 XXYZ= 0.0000 YYXZ= -4.1383 ZZXY= -0.0002 N-N= 2.239852726140D+02 E-N=-9.900948694660D+02 KE= 2.321594127017D+02 Exact polarizability: 76.071 0.000 80.744 -6.780 0.000 50.534 Approx polarizability: 130.579 -0.001 137.838 -12.360 0.001 74.238 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 --- -526.7940 -9.9305 -2.0768 -0.0008 -0.0003 0.0007 Low frequencies --- 8.0191 136.1552 201.4620 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.9329008 3.1389201 0.8390344 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 -- -526.7940 136.1544 201.4609 Red. masses -- 8.2205 2.2122 3.8184 Frc consts -- 1.3441 0.0242 0.0913 IR Inten -- 5.8038 0.7844 0.9353 Atom AN X Y Z X Y Z X Y Z 1 6 0.36 0.12 0.11 -0.10 -0.07 0.05 -0.21 -0.11 -0.11 2 1 -0.18 -0.04 -0.14 -0.10 -0.13 0.02 0.01 -0.05 -0.01 3 1 0.24 0.10 0.06 -0.11 -0.06 0.13 -0.30 -0.12 -0.16 4 6 0.01 0.07 0.02 -0.03 0.02 0.04 -0.09 -0.05 -0.06 5 1 -0.09 -0.01 -0.09 -0.04 0.09 0.08 -0.20 -0.04 -0.13 6 6 0.01 -0.07 0.02 0.03 0.02 -0.04 0.09 -0.05 0.06 7 1 -0.09 0.01 -0.09 0.04 0.09 -0.08 0.20 -0.04 0.13 8 6 0.36 -0.12 0.11 0.10 -0.07 -0.05 0.21 -0.11 0.11 9 1 -0.18 0.04 -0.14 0.10 -0.13 -0.02 -0.01 -0.05 0.01 10 1 0.24 -0.10 0.06 0.11 -0.06 -0.13 0.30 -0.12 0.16 11 6 -0.38 -0.10 -0.12 0.09 0.05 -0.16 0.06 0.16 0.13 12 1 0.12 0.04 0.02 0.20 -0.19 -0.29 -0.09 0.29 0.19 13 1 0.09 0.05 0.06 0.06 0.30 -0.34 0.04 0.01 0.22 14 6 -0.38 0.10 -0.12 -0.09 0.05 0.16 -0.06 0.16 -0.13 15 1 0.09 -0.05 0.06 -0.06 0.30 0.34 -0.04 0.01 -0.22 16 1 0.12 -0.04 0.02 -0.20 -0.19 0.29 0.09 0.29 -0.19 4 5 6 A A A Frequencies -- 283.8533 374.9642 405.1919 Red. masses -- 2.7341 2.5517 2.9188 Frc consts -- 0.1298 0.2114 0.2823 IR Inten -- 0.3240 0.1109 2.3233 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.04 0.16 0.02 0.22 -0.03 0.04 0.04 0.03 2 1 0.14 -0.14 0.15 0.00 0.47 0.06 0.29 0.09 0.13 3 1 0.04 -0.03 0.27 0.06 0.20 -0.33 -0.12 0.03 -0.07 4 6 -0.16 0.00 -0.09 -0.10 0.00 0.05 -0.02 0.06 -0.05 5 1 -0.37 0.03 -0.22 -0.15 -0.12 -0.06 -0.14 0.02 -0.16 6 6 -0.16 0.00 -0.09 -0.10 0.00 0.05 0.02 0.06 0.05 7 1 -0.37 -0.03 -0.22 -0.15 0.12 -0.06 0.14 0.02 0.16 8 6 0.05 0.04 0.16 0.02 -0.22 -0.03 -0.04 0.04 -0.03 9 1 0.14 0.14 0.15 0.00 -0.47 0.06 -0.29 0.09 -0.13 10 1 0.04 0.03 0.27 0.06 -0.20 -0.33 0.12 0.03 0.07 11 6 0.10 0.00 -0.07 0.08 0.00 0.01 0.25 -0.10 0.07 12 1 0.27 0.00 -0.05 0.10 -0.01 0.01 0.35 -0.09 0.09 13 1 -0.01 0.00 -0.14 0.04 -0.01 -0.01 0.31 -0.04 0.06 14 6 0.10 0.00 -0.07 0.08 0.00 0.01 -0.25 -0.10 -0.07 15 1 -0.01 0.00 -0.14 0.04 0.01 -0.01 -0.31 -0.04 -0.06 16 1 0.27 0.00 -0.05 0.10 0.01 0.01 -0.35 -0.09 -0.09 7 8 9 A A A Frequencies -- 490.9958 590.0400 626.7169 Red. masses -- 2.5059 1.9945 1.0931 Frc consts -- 0.3559 0.4091 0.2530 IR Inten -- 0.6452 0.0114 1.6397 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.02 -0.09 -0.03 0.07 0.06 0.00 0.00 0.02 2 1 -0.31 0.09 -0.14 -0.07 0.48 0.21 -0.02 -0.03 0.00 3 1 0.06 0.03 -0.09 0.12 0.04 -0.33 0.02 0.01 0.06 4 6 0.14 0.00 0.14 -0.10 -0.11 0.11 -0.02 0.00 0.01 5 1 0.40 0.04 0.34 -0.21 -0.01 0.10 -0.04 -0.01 0.00 6 6 -0.14 0.00 -0.14 0.10 -0.11 -0.11 -0.02 0.00 0.01 7 1 -0.40 0.04 -0.34 0.21 -0.01 -0.10 -0.04 0.01 0.00 8 6 0.08 0.02 0.09 0.03 0.07 -0.06 0.00 0.00 0.02 9 1 0.31 0.09 0.14 0.07 0.48 -0.21 -0.02 0.03 0.00 10 1 -0.06 0.03 0.09 -0.13 0.04 0.33 0.02 -0.01 0.06 11 6 0.09 -0.03 0.05 0.00 0.00 0.00 0.03 0.00 -0.05 12 1 0.03 0.00 0.06 0.03 0.00 0.00 -0.47 0.06 -0.07 13 1 0.08 -0.06 0.07 -0.03 0.01 -0.02 0.45 -0.06 0.25 14 6 -0.09 -0.03 -0.05 0.00 0.00 0.00 0.03 0.00 -0.05 15 1 -0.08 -0.06 -0.07 0.03 0.01 0.02 0.45 0.06 0.25 16 1 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.47 -0.06 -0.07 10 11 12 A A A Frequencies -- 695.9534 782.2987 814.9333 Red. masses -- 1.2105 1.5038 1.1189 Frc consts -- 0.3455 0.5422 0.4378 IR Inten -- 24.0292 0.4999 0.1773 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.01 -0.04 0.02 0.00 -0.01 -0.03 2 1 -0.19 -0.11 -0.14 0.30 0.13 0.18 -0.31 -0.15 -0.19 3 1 0.32 0.09 0.28 -0.43 -0.10 -0.31 -0.28 -0.03 -0.06 4 6 -0.07 0.00 -0.04 0.12 0.03 0.06 -0.02 0.03 0.01 5 1 0.37 0.05 0.29 -0.12 -0.02 -0.14 -0.03 0.02 0.00 6 6 -0.07 0.00 -0.04 -0.12 0.03 -0.06 -0.02 -0.03 0.01 7 1 0.37 -0.05 0.29 0.12 -0.02 0.14 -0.03 -0.02 0.00 8 6 0.00 -0.04 -0.01 -0.01 -0.04 -0.02 0.00 0.01 -0.03 9 1 -0.19 0.11 -0.14 -0.30 0.13 -0.18 -0.31 0.15 -0.19 10 1 0.32 -0.09 0.28 0.43 -0.10 0.31 -0.28 0.03 -0.06 11 6 0.02 0.00 0.02 -0.04 0.01 -0.01 0.02 -0.04 0.02 12 1 0.02 0.00 0.01 -0.02 -0.02 -0.03 0.34 -0.05 0.06 13 1 -0.02 -0.01 0.00 -0.10 0.01 -0.05 0.33 0.13 0.09 14 6 0.02 0.00 0.02 0.04 0.01 0.01 0.02 0.04 0.02 15 1 -0.02 0.01 0.00 0.10 0.01 0.05 0.33 -0.13 0.09 16 1 0.02 0.00 0.01 0.02 -0.01 0.03 0.34 0.05 0.06 13 14 15 A A A Frequencies -- 856.6006 911.2944 949.9610 Red. masses -- 1.0294 1.1525 1.3724 Frc consts -- 0.4450 0.5639 0.7297 IR Inten -- 0.2566 14.1696 17.3468 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.03 0.09 -0.03 2 1 -0.07 -0.02 -0.04 0.26 0.05 0.12 -0.04 -0.28 -0.18 3 1 -0.08 -0.01 -0.03 0.27 0.04 0.16 -0.07 0.13 0.42 4 6 0.00 0.01 0.00 0.02 0.00 0.01 0.06 0.06 0.03 5 1 0.00 0.01 0.00 -0.03 -0.03 -0.05 -0.23 -0.10 -0.27 6 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.06 -0.06 0.03 7 1 0.00 -0.01 0.00 0.03 -0.03 0.05 -0.23 0.10 -0.27 8 6 0.00 0.00 0.00 0.03 0.00 0.01 -0.03 -0.09 -0.03 9 1 -0.07 0.02 -0.04 -0.26 0.05 -0.12 -0.04 0.28 -0.18 10 1 -0.08 0.01 -0.03 -0.27 0.04 -0.16 -0.07 -0.13 0.42 11 6 0.01 -0.01 -0.03 0.07 0.01 0.02 0.02 0.01 0.01 12 1 0.08 0.43 0.24 -0.35 -0.12 -0.11 -0.10 -0.04 -0.03 13 1 -0.13 -0.43 0.18 -0.35 -0.11 -0.14 -0.14 -0.04 -0.05 14 6 0.01 0.01 -0.03 -0.07 0.01 -0.02 0.02 -0.01 0.01 15 1 -0.13 0.43 0.18 0.35 -0.11 0.14 -0.14 0.04 -0.05 16 1 0.08 -0.43 0.24 0.35 -0.12 0.11 -0.10 0.04 -0.03 16 17 18 A A A Frequencies -- 971.3188 984.0092 994.3273 Red. masses -- 1.2904 1.3079 1.1407 Frc consts -- 0.7173 0.7461 0.6645 IR Inten -- 0.1096 2.7730 1.9581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.07 -0.05 0.06 0.00 0.04 -0.04 -0.01 -0.02 2 1 -0.19 0.07 -0.07 -0.20 -0.02 -0.07 0.19 0.05 0.08 3 1 0.55 -0.03 0.01 -0.32 -0.04 -0.19 0.15 0.01 0.06 4 6 0.00 -0.05 0.06 -0.04 -0.01 -0.05 0.00 0.01 -0.01 5 1 -0.30 -0.07 -0.16 0.26 0.04 0.19 0.11 -0.01 0.06 6 6 0.00 0.05 0.06 0.04 -0.01 0.05 0.00 0.01 0.01 7 1 -0.30 0.07 -0.16 -0.26 0.04 -0.19 -0.11 -0.01 -0.06 8 6 -0.01 0.07 -0.05 -0.06 0.00 -0.04 0.04 -0.01 0.02 9 1 -0.20 -0.07 -0.07 0.20 -0.02 0.07 -0.19 0.05 -0.08 10 1 0.55 0.03 0.01 0.32 -0.04 0.19 -0.15 0.01 -0.06 11 6 0.00 0.00 0.01 0.05 0.02 0.04 -0.05 -0.01 0.04 12 1 0.11 0.04 0.05 -0.03 -0.07 -0.03 0.54 0.01 0.12 13 1 0.06 0.01 0.03 -0.40 -0.06 -0.17 -0.27 0.06 -0.15 14 6 0.00 0.00 0.01 -0.05 0.02 -0.04 0.05 -0.01 -0.04 15 1 0.06 -0.01 0.03 0.40 -0.06 0.17 0.27 0.06 0.15 16 1 0.11 -0.04 0.05 0.03 -0.07 0.03 -0.54 0.01 -0.12 19 20 21 A A A Frequencies -- 1012.2323 1016.8594 1110.0356 Red. masses -- 1.1872 1.1260 1.6474 Frc consts -- 0.7167 0.6860 1.1960 IR Inten -- 27.5727 5.1351 1.5837 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 -0.03 -0.02 -0.02 0.00 -0.07 0.03 0.05 2 1 0.45 -0.01 0.14 0.34 0.11 0.18 -0.19 0.25 0.10 3 1 0.08 0.06 0.19 0.00 -0.03 -0.08 0.15 0.05 0.02 4 6 0.01 0.01 0.01 -0.04 0.01 -0.04 0.08 0.10 -0.07 5 1 0.08 -0.06 0.01 0.39 0.08 0.30 -0.16 0.55 0.04 6 6 0.01 -0.01 0.01 0.04 0.01 0.04 0.08 -0.10 -0.07 7 1 0.08 0.06 0.01 -0.39 0.08 -0.30 -0.16 -0.55 0.04 8 6 -0.06 -0.02 -0.03 0.02 -0.02 0.00 -0.07 -0.03 0.05 9 1 0.45 0.01 0.14 -0.34 0.11 -0.18 -0.19 -0.25 0.10 10 1 0.08 -0.06 0.19 0.00 -0.03 0.08 0.15 -0.05 0.02 11 6 -0.05 0.00 -0.02 -0.02 0.00 -0.03 -0.01 0.01 0.00 12 1 0.30 0.13 0.09 -0.13 0.02 -0.03 0.05 0.03 0.02 13 1 0.28 0.09 0.11 0.22 0.02 0.10 0.07 0.03 0.03 14 6 -0.05 0.00 -0.02 0.02 0.00 0.03 -0.01 -0.01 0.00 15 1 0.28 -0.09 0.11 -0.22 0.02 -0.10 0.07 -0.03 0.03 16 1 0.30 -0.13 0.09 0.13 0.02 0.03 0.05 -0.03 0.02 22 23 24 A A A Frequencies -- 1114.4068 1255.9509 1260.2769 Red. masses -- 1.5290 1.4096 1.7985 Frc consts -- 1.1188 1.3101 1.6830 IR Inten -- 0.4867 0.0462 0.1203 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.12 0.00 0.02 0.00 -0.02 0.00 0.02 0.05 2 1 0.23 -0.21 -0.03 0.04 -0.07 -0.04 -0.27 0.08 -0.01 3 1 -0.38 0.13 0.31 -0.01 0.00 -0.01 -0.07 0.02 0.02 4 6 -0.02 -0.08 0.05 -0.01 0.00 0.02 0.04 -0.04 -0.04 5 1 0.13 -0.32 -0.01 -0.06 0.10 0.06 0.09 -0.26 -0.15 6 6 0.02 -0.08 -0.05 0.01 0.00 -0.02 0.04 0.04 -0.04 7 1 -0.13 -0.32 0.01 0.06 0.10 -0.06 0.09 0.26 -0.15 8 6 0.03 0.12 0.00 -0.02 0.00 0.02 0.00 -0.02 0.05 9 1 -0.23 -0.21 0.03 -0.04 -0.07 0.04 -0.27 -0.08 -0.01 10 1 0.38 0.13 -0.31 0.01 0.00 0.01 -0.07 -0.02 0.02 11 6 0.00 0.00 0.00 -0.04 0.00 0.12 -0.02 0.17 0.00 12 1 0.01 0.00 0.00 -0.09 -0.44 -0.15 0.00 0.37 0.10 13 1 0.01 0.01 0.00 0.14 0.45 -0.08 0.07 0.36 -0.06 14 6 0.00 0.00 0.00 0.04 0.00 -0.12 -0.02 -0.17 0.00 15 1 -0.01 0.01 0.00 -0.14 0.45 0.08 0.07 -0.36 -0.06 16 1 -0.01 0.00 0.00 0.09 -0.44 0.15 0.00 -0.37 0.10 25 26 27 A A A Frequencies -- 1280.9928 1326.6190 1454.2574 Red. masses -- 1.4688 1.5001 1.2165 Frc consts -- 1.4201 1.5555 1.5158 IR Inten -- 0.2662 1.5374 0.8155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.09 -0.06 0.00 0.06 0.01 0.00 -0.02 2 1 -0.25 0.27 0.14 -0.19 0.23 0.11 -0.10 0.36 0.10 3 1 0.05 0.01 0.04 0.03 0.02 0.08 -0.20 0.05 0.40 4 6 0.05 0.02 -0.08 0.05 -0.01 -0.06 0.05 -0.06 -0.05 5 1 0.23 -0.42 -0.24 0.21 -0.41 -0.22 -0.11 0.34 0.09 6 6 -0.05 0.02 0.08 0.05 0.01 -0.06 -0.05 -0.06 0.05 7 1 -0.23 -0.42 0.24 0.21 0.41 -0.22 0.11 0.34 -0.09 8 6 0.06 0.00 -0.09 -0.06 0.00 0.06 -0.01 0.00 0.02 9 1 0.25 0.27 -0.14 -0.19 -0.23 0.11 0.10 0.36 -0.10 10 1 -0.05 0.01 -0.04 0.03 -0.02 0.08 0.20 0.05 -0.40 11 6 -0.01 0.00 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 12 1 -0.02 -0.10 -0.03 0.08 -0.21 -0.05 0.01 -0.01 0.00 13 1 0.08 0.13 0.00 0.05 -0.20 0.09 0.01 0.00 0.00 14 6 0.01 0.00 -0.03 -0.01 0.09 0.00 0.00 0.00 0.00 15 1 -0.08 0.13 0.00 0.05 0.20 0.09 -0.01 0.00 0.00 16 1 0.02 -0.10 0.03 0.08 0.21 -0.05 -0.01 -0.01 0.00 28 29 30 A A A Frequencies -- 1492.8225 1513.9710 1567.6558 Red. masses -- 1.1082 1.6242 1.4396 Frc consts -- 1.4550 2.1935 2.0844 IR Inten -- 1.1840 6.8908 2.5890 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 0.04 -0.03 0.05 0.05 2 1 -0.01 0.00 0.00 0.08 -0.30 -0.05 0.03 -0.32 -0.08 3 1 0.00 0.00 0.00 0.27 -0.05 -0.41 0.09 0.02 -0.25 4 6 0.00 0.00 0.00 -0.02 0.16 0.01 0.02 -0.05 -0.02 5 1 0.00 -0.01 0.00 0.15 -0.22 -0.13 -0.04 0.06 0.01 6 6 0.00 0.00 0.00 -0.02 -0.16 0.01 0.02 0.05 -0.02 7 1 0.00 -0.01 0.00 0.15 0.22 -0.13 -0.04 -0.06 0.01 8 6 0.00 0.00 0.00 -0.03 0.01 0.04 -0.03 -0.05 0.05 9 1 0.01 0.00 0.00 0.08 0.30 -0.05 0.03 0.32 -0.08 10 1 0.00 0.00 0.00 0.27 0.05 -0.41 0.09 -0.02 -0.25 11 6 -0.01 0.07 0.00 0.02 -0.01 0.00 -0.02 0.10 -0.01 12 1 0.19 -0.40 -0.24 -0.08 0.10 0.06 0.18 -0.27 -0.20 13 1 0.02 -0.38 0.31 -0.02 0.10 -0.09 0.03 -0.27 0.27 14 6 0.01 0.07 0.00 0.02 0.01 0.00 -0.02 -0.10 -0.01 15 1 -0.02 -0.38 -0.31 -0.02 -0.10 -0.09 0.03 0.27 0.27 16 1 -0.19 -0.40 0.24 -0.08 -0.10 0.06 0.18 0.27 -0.20 31 32 33 A A A Frequencies -- 1612.9305 1616.7337 3152.4123 Red. masses -- 2.4763 2.3695 1.0816 Frc consts -- 3.7957 3.6490 6.3327 IR Inten -- 1.3004 0.6294 4.0061 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.08 -0.06 0.10 -0.10 -0.10 0.00 -0.01 0.00 2 1 -0.06 0.35 0.07 -0.06 0.38 0.03 -0.02 -0.03 0.06 3 1 -0.07 -0.06 0.21 -0.16 -0.08 0.33 -0.01 0.20 -0.02 4 6 -0.06 0.16 0.04 -0.11 0.10 0.11 0.03 0.03 -0.04 5 1 0.10 -0.14 -0.05 0.09 -0.37 -0.04 -0.34 -0.31 0.49 6 6 -0.06 -0.16 0.04 0.11 0.10 -0.11 -0.03 0.03 0.04 7 1 0.10 0.14 -0.05 -0.09 -0.37 0.04 0.34 -0.31 -0.49 8 6 0.06 0.08 -0.06 -0.10 -0.10 0.10 0.00 -0.01 0.00 9 1 -0.06 -0.35 0.07 0.06 0.38 -0.03 0.02 -0.03 -0.06 10 1 -0.07 0.06 0.21 0.16 -0.08 -0.33 0.01 0.20 0.02 11 6 0.00 0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.12 -0.22 -0.21 -0.01 0.00 0.00 0.00 -0.01 0.02 13 1 -0.04 -0.22 0.24 -0.01 0.00 -0.01 0.02 -0.02 -0.03 14 6 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.04 0.22 0.24 0.01 0.00 0.01 -0.02 -0.02 0.03 16 1 0.12 0.22 -0.21 0.01 0.00 0.00 0.00 -0.01 -0.02 34 35 36 A A A Frequencies -- 3161.9298 3162.8113 3170.0798 Red. masses -- 1.0534 1.0647 1.0617 Frc consts -- 6.2049 6.2754 6.2863 IR Inten -- 3.0075 23.4133 26.8911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 -0.03 -0.02 0.02 -0.03 -0.03 2 1 0.04 0.05 -0.13 -0.10 -0.12 0.29 -0.12 -0.15 0.35 3 1 0.01 -0.15 0.02 -0.02 0.48 -0.06 -0.02 0.51 -0.06 4 6 0.01 0.00 -0.01 0.02 0.02 -0.02 -0.01 0.00 0.01 5 1 -0.05 -0.05 0.07 -0.19 -0.18 0.28 0.08 0.07 -0.12 6 6 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.01 0.00 -0.01 7 1 0.05 -0.05 -0.07 -0.19 0.18 0.28 -0.08 0.07 0.12 8 6 0.01 0.01 -0.01 0.01 0.03 -0.02 -0.02 -0.03 0.03 9 1 -0.04 0.05 0.13 -0.10 0.12 0.29 0.12 -0.15 -0.35 10 1 -0.01 -0.15 -0.02 -0.02 -0.48 -0.06 0.02 0.51 0.06 11 6 0.02 -0.04 -0.01 0.00 0.01 0.00 0.01 -0.01 0.00 12 1 0.05 0.19 -0.34 -0.01 -0.03 0.05 0.02 0.07 -0.12 13 1 -0.24 0.26 0.41 0.03 -0.04 -0.06 -0.08 0.09 0.13 14 6 -0.02 -0.04 0.01 0.00 -0.01 0.00 -0.01 -0.01 0.00 15 1 0.24 0.27 -0.41 0.03 0.04 -0.06 0.08 0.09 -0.13 16 1 -0.05 0.19 0.34 -0.01 0.03 0.05 -0.02 0.07 0.12 37 38 39 A A A Frequencies -- 3174.0898 3177.1103 3238.6255 Red. masses -- 1.0664 1.0830 1.1144 Frc consts -- 6.3302 6.4409 6.8869 IR Inten -- 10.4179 7.5670 1.0417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 -0.02 0.02 2 1 -0.01 -0.02 0.04 0.09 0.11 -0.26 0.06 0.07 -0.17 3 1 0.00 -0.01 0.00 0.01 -0.28 0.03 -0.01 0.15 -0.01 4 6 -0.01 -0.01 0.01 0.03 0.02 -0.04 0.00 0.00 0.00 5 1 0.09 0.09 -0.14 -0.28 -0.26 0.40 0.01 0.01 -0.02 6 6 -0.01 0.01 0.01 0.03 -0.02 -0.04 0.00 0.00 0.00 7 1 0.09 -0.09 -0.14 -0.28 0.26 0.40 -0.01 0.01 0.02 8 6 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 -0.02 -0.02 9 1 -0.01 0.02 0.04 0.09 -0.11 -0.26 -0.06 0.07 0.17 10 1 0.00 0.01 0.00 0.01 0.28 0.03 0.01 0.16 0.01 11 6 -0.02 0.05 0.00 0.00 0.01 0.00 0.02 0.01 -0.06 12 1 -0.05 -0.20 0.36 -0.01 -0.05 0.10 -0.06 -0.27 0.46 13 1 0.24 -0.26 -0.40 0.06 -0.07 -0.10 -0.17 0.19 0.27 14 6 -0.02 -0.05 0.00 0.00 -0.01 0.00 -0.02 0.01 0.06 15 1 0.24 0.26 -0.40 0.06 0.07 -0.10 0.17 0.19 -0.27 16 1 -0.05 0.20 0.36 -0.01 0.05 0.10 0.06 -0.27 -0.46 40 41 42 A A A Frequencies -- 3244.4338 3246.7960 3262.9172 Red. masses -- 1.1143 1.1140 1.1168 Frc consts -- 6.9111 6.9192 7.0054 IR Inten -- 8.1483 15.9359 22.3107 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.05 -0.04 0.01 0.05 -0.04 0.00 -0.01 0.01 2 1 -0.17 -0.19 0.48 -0.16 -0.18 0.47 0.02 0.02 -0.06 3 1 0.03 -0.42 0.04 0.02 -0.38 0.03 0.00 0.05 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.04 -0.04 0.06 -0.03 -0.03 0.05 0.00 0.00 -0.01 6 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.04 0.06 0.03 -0.03 -0.05 0.00 0.00 -0.01 8 6 0.01 -0.05 -0.04 -0.01 0.05 0.04 0.00 0.01 0.01 9 1 -0.17 0.19 0.49 0.16 -0.18 -0.47 0.02 -0.02 -0.06 10 1 0.03 0.42 0.04 -0.02 -0.38 -0.03 0.00 -0.05 0.00 11 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.02 -0.01 0.07 12 1 0.01 0.04 -0.07 -0.02 -0.10 0.17 0.06 0.28 -0.48 13 1 0.02 -0.02 -0.02 -0.07 0.08 0.12 0.19 -0.22 -0.31 14 6 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 0.01 0.07 15 1 0.02 0.02 -0.02 0.07 0.08 -0.12 0.19 0.22 -0.31 16 1 0.01 -0.04 -0.07 0.02 -0.10 -0.17 0.06 -0.28 -0.47 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 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 -- 415.82763 521.81974 800.06651 X 0.99977 0.00000 -0.02153 Y 0.00000 1.00000 0.00000 Z 0.02153 0.00000 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20829 0.16598 0.10826 Rotational constants (GHZ): 4.34012 3.45855 2.25574 1 imaginary frequencies ignored. Zero-point vibrational energy 369030.2 (Joules/Mol) 88.20032 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 195.90 289.86 408.40 539.49 582.98 (Kelvin) 706.43 848.93 901.70 1001.32 1125.55 1172.51 1232.46 1311.15 1366.78 1397.51 1415.77 1430.61 1456.37 1463.03 1597.09 1603.38 1807.03 1813.26 1843.06 1908.71 2092.35 2147.84 2178.26 2255.50 2320.64 2326.12 4535.61 4549.31 4550.57 4561.03 4566.80 4571.15 4659.65 4668.01 4671.41 4694.60 Zero-point correction= 0.140556 (Hartree/Particle) Thermal correction to Energy= 0.146978 Thermal correction to Enthalpy= 0.147922 Thermal correction to Gibbs Free Energy= 0.110983 Sum of electronic and zero-point Energies= -234.403329 Sum of electronic and thermal Energies= -234.396908 Sum of electronic and thermal Enthalpies= -234.395963 Sum of electronic and thermal Free Energies= -234.432903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.230 24.806 77.745 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.654 Vibrational 90.453 18.845 11.962 Vibration 1 0.614 1.917 2.857 Vibration 2 0.638 1.838 2.120 Vibration 3 0.682 1.704 1.510 Vibration 4 0.746 1.523 1.059 Vibration 5 0.770 1.459 0.944 Vibration 6 0.847 1.270 0.681 Vibration 7 0.947 1.053 0.467 Q Log10(Q) Ln(Q) Total Bot 0.894355D-51 -51.048490 -117.543493 Total V=0 0.400607D+14 13.602719 31.321418 Vib (Bot) 0.205157D-63 -63.687914 -146.646841 Vib (Bot) 1 0.149495D+01 0.174626 0.402092 Vib (Bot) 2 0.989193D+00 -0.004719 -0.010866 Vib (Bot) 3 0.675944D+00 -0.170089 -0.391645 Vib (Bot) 4 0.483885D+00 -0.315258 -0.725908 Vib (Bot) 5 0.438203D+00 -0.358324 -0.825072 Vib (Bot) 6 0.337400D+00 -0.471855 -1.086487 Vib (Bot) 7 0.255656D+00 -0.592344 -1.363923 Vib (V=0) 0.918957D+01 0.963295 2.218069 Vib (V=0) 1 0.207635D+01 0.317300 0.730610 Vib (V=0) 2 0.160838D+01 0.206388 0.475226 Vib (V=0) 3 0.134077D+01 0.127355 0.293247 Vib (V=0) 4 0.119581D+01 0.077660 0.178820 Vib (V=0) 5 0.116485D+01 0.066269 0.152590 Vib (V=0) 6 0.110319D+01 0.042650 0.098206 Vib (V=0) 7 0.106157D+01 0.025948 0.059748 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.149151D+06 5.173626 11.912715 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004945 -0.000008943 -0.000009131 2 1 -0.000003814 -0.000005590 -0.000000156 3 1 -0.000006561 0.000001116 -0.000002438 4 6 0.000013033 0.000001247 0.000003491 5 1 0.000000879 0.000001508 -0.000000828 6 6 0.000012159 -0.000000413 0.000004129 7 1 0.000000655 -0.000001548 -0.000001003 8 6 -0.000004077 0.000009346 -0.000007234 9 1 -0.000004256 0.000004361 -0.000000053 10 1 -0.000006954 -0.000000883 -0.000003819 11 6 -0.000001387 0.000001757 0.000008589 12 1 0.000003171 -0.000001312 -0.000001790 13 1 0.000000325 0.000003086 0.000001592 14 6 -0.000002155 -0.000002132 0.000007648 15 1 0.000000785 -0.000002409 0.000001855 16 1 0.000003142 0.000000808 -0.000000852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013033 RMS 0.000004770 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021082 RMS 0.000004973 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 --- -0.03373 0.00166 0.00690 0.01125 0.01502 Eigenvalues --- 0.01731 0.01975 0.02215 0.02530 0.02573 Eigenvalues --- 0.02961 0.02975 0.03369 0.04370 0.04904 Eigenvalues --- 0.04978 0.05162 0.05470 0.05595 0.05757 Eigenvalues --- 0.06091 0.06512 0.07464 0.09214 0.12103 Eigenvalues --- 0.12616 0.14103 0.16767 0.35287 0.35379 Eigenvalues --- 0.35939 0.35969 0.35999 0.36021 0.36192 Eigenvalues --- 0.36644 0.36675 0.36725 0.37554 0.46061 Eigenvalues --- 0.46278 0.50298 Eigenvectors required to have negative eigenvalues: R11 R4 D39 D43 D2 1 -0.58162 -0.58159 0.18738 -0.18735 0.17757 D20 D1 D23 A17 A3 1 -0.17756 0.15018 -0.15017 0.11870 0.11869 Angle between quadratic step and forces= 53.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013690 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R2 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R3 2.61364 0.00000 0.00000 -0.00001 -0.00001 2.61363 R4 4.29366 -0.00001 0.00000 0.00002 0.00002 4.29368 R5 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R6 2.65923 0.00000 0.00000 0.00004 0.00004 2.65926 R7 2.05805 0.00000 0.00000 0.00000 0.00000 2.05805 R8 2.61364 0.00000 0.00000 -0.00002 -0.00002 2.61363 R9 2.04843 0.00000 0.00000 0.00000 0.00000 2.04844 R10 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R11 4.29358 -0.00001 0.00000 0.00010 0.00010 4.29368 R12 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 R13 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R14 2.61932 0.00000 0.00000 -0.00003 -0.00003 2.61928 R15 2.05277 0.00000 0.00000 0.00000 0.00000 2.05278 R16 2.04881 0.00000 0.00000 0.00000 0.00000 2.04881 A1 1.99832 0.00000 0.00000 0.00002 0.00002 1.99834 A2 2.10579 0.00000 0.00000 -0.00003 -0.00003 2.10576 A3 1.47758 -0.00001 0.00000 -0.00018 -0.00018 1.47740 A4 2.09496 0.00000 0.00000 0.00005 0.00005 2.09501 A5 1.82362 -0.00001 0.00000 -0.00015 -0.00015 1.82348 A6 1.78452 0.00002 0.00000 0.00020 0.00020 1.78472 A7 2.07109 0.00000 0.00000 0.00002 0.00002 2.07111 A8 2.12987 -0.00001 0.00000 -0.00006 -0.00006 2.12981 A9 2.05802 0.00000 0.00000 0.00002 0.00002 2.05804 A10 2.05803 0.00000 0.00000 0.00002 0.00002 2.05804 A11 2.12985 -0.00001 0.00000 -0.00004 -0.00004 2.12981 A12 2.07109 0.00000 0.00000 0.00001 0.00001 2.07111 A13 2.10577 0.00000 0.00000 -0.00001 -0.00001 2.10576 A14 2.09497 0.00000 0.00000 0.00004 0.00004 2.09501 A15 1.78451 0.00002 0.00000 0.00021 0.00021 1.78472 A16 1.99831 0.00000 0.00000 0.00003 0.00003 1.99834 A17 1.47761 -0.00001 0.00000 -0.00020 -0.00020 1.47740 A18 1.82364 -0.00001 0.00000 -0.00016 -0.00016 1.82348 A19 1.59401 0.00000 0.00000 -0.00003 -0.00003 1.59399 A20 1.58453 0.00000 0.00000 -0.00008 -0.00008 1.58446 A21 1.90447 0.00000 0.00000 -0.00003 -0.00003 1.90444 A22 2.00994 0.00000 0.00000 0.00002 0.00002 2.00996 A23 2.09537 0.00000 0.00000 -0.00003 -0.00003 2.09534 A24 2.09387 0.00000 0.00000 0.00007 0.00007 2.09393 A25 1.90447 0.00000 0.00000 -0.00003 -0.00003 1.90444 A26 1.58450 0.00000 0.00000 -0.00004 -0.00004 1.58446 A27 1.59408 0.00000 0.00000 -0.00009 -0.00009 1.59398 A28 2.09387 0.00000 0.00000 0.00006 0.00006 2.09393 A29 2.09535 0.00000 0.00000 -0.00001 -0.00001 2.09534 A30 2.00993 0.00000 0.00000 0.00002 0.00002 2.00996 D1 -2.80339 0.00000 0.00000 -0.00006 -0.00006 -2.80344 D2 0.57783 0.00000 0.00000 0.00000 0.00000 0.57783 D3 -0.11439 0.00000 0.00000 0.00005 0.00005 -0.11434 D4 -3.01636 0.00000 0.00000 0.00011 0.00011 -3.01625 D5 1.89109 0.00000 0.00000 0.00005 0.00005 1.89114 D6 -1.01088 0.00001 0.00000 0.00010 0.00010 -1.01078 D7 2.90891 0.00000 0.00000 0.00016 0.00016 2.90907 D8 0.89845 0.00000 0.00000 0.00014 0.00014 0.89859 D9 -1.23509 0.00000 0.00000 0.00011 0.00011 -1.23498 D10 0.92010 0.00000 0.00000 0.00018 0.00018 0.92029 D11 -1.09036 0.00000 0.00000 0.00016 0.00016 -1.09019 D12 3.05928 0.00000 0.00000 0.00013 0.00013 3.05942 D13 -1.27561 0.00000 0.00000 0.00009 0.00009 -1.27552 D14 2.99712 0.00000 0.00000 0.00007 0.00007 2.99719 D15 0.86357 0.00000 0.00000 0.00004 0.00004 0.86362 D16 2.90370 0.00000 0.00000 -0.00007 -0.00007 2.90362 D17 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D18 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D19 -2.90365 0.00000 0.00000 0.00003 0.00003 -2.90362 D20 -0.57783 0.00000 0.00000 0.00000 0.00000 -0.57783 D21 3.01641 -0.00001 0.00000 -0.00016 -0.00016 3.01625 D22 1.01090 -0.00001 0.00000 -0.00012 -0.00012 1.01078 D23 2.80340 0.00000 0.00000 0.00005 0.00005 2.80344 D24 0.11445 0.00000 0.00000 -0.00011 -0.00011 0.11434 D25 -1.89106 0.00000 0.00000 -0.00008 -0.00008 -1.89114 D26 -0.86377 0.00000 0.00000 0.00015 0.00015 -0.86361 D27 -2.99731 0.00000 0.00000 0.00011 0.00011 -2.99719 D28 1.27542 0.00000 0.00000 0.00009 0.00009 1.27552 D29 1.23488 0.00000 0.00000 0.00011 0.00011 1.23498 D30 -0.89866 0.00000 0.00000 0.00007 0.00006 -0.89859 D31 -2.90912 0.00000 0.00000 0.00004 0.00004 -2.90907 D32 -3.05950 0.00000 0.00000 0.00008 0.00008 -3.05942 D33 1.09015 0.00000 0.00000 0.00004 0.00004 1.09019 D34 -0.92030 0.00000 0.00000 0.00002 0.00002 -0.92029 D35 0.00010 0.00000 0.00000 -0.00011 -0.00011 0.00000 D36 1.78926 0.00000 0.00000 -0.00015 -0.00015 1.78911 D37 -1.80178 0.00000 0.00000 0.00004 0.00004 -1.80174 D38 1.80191 0.00000 0.00000 -0.00017 -0.00017 1.80174 D39 -2.69212 0.00000 0.00000 -0.00021 -0.00021 -2.69233 D40 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D41 -1.78909 0.00000 0.00000 -0.00002 -0.00002 -1.78911 D42 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D43 2.69222 0.00000 0.00000 0.00012 0.00012 2.69233 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000401 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-1.164657D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.084 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3831 -DE/DX = 0.0 ! ! R4 R(1,11) 2.2721 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0891 -DE/DX = 0.0 ! ! R6 R(4,6) 1.4072 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0891 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3831 -DE/DX = 0.0 ! ! R9 R(8,9) 1.084 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0873 -DE/DX = 0.0 ! ! R11 R(8,14) 2.2721 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0842 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0863 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3861 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0863 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0842 -DE/DX = 0.0 ! ! A1 A(2,1,3) 114.4952 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.6531 -DE/DX = 0.0 ! ! A3 A(2,1,11) 84.6593 -DE/DX = 0.0 ! ! A4 A(3,1,4) 120.0323 -DE/DX = 0.0 ! ! A5 A(3,1,11) 104.4858 -DE/DX = 0.0 ! ! A6 A(4,1,11) 102.2453 -DE/DX = 0.0 ! ! A7 A(1,4,5) 118.6644 -DE/DX = 0.0 ! ! A8 A(1,4,6) 122.0324 -DE/DX = 0.0 ! ! A9 A(5,4,6) 117.916 -DE/DX = 0.0 ! ! A10 A(4,6,7) 117.9163 -DE/DX = 0.0 ! ! A11 A(4,6,8) 122.0315 -DE/DX = 0.0 ! ! A12 A(7,6,8) 118.665 -DE/DX = 0.0 ! ! A13 A(6,8,9) 120.6518 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.0329 -DE/DX = 0.0 ! ! A15 A(6,8,14) 102.245 -DE/DX = 0.0 ! ! A16 A(9,8,10) 114.4949 -DE/DX = 0.0 ! ! A17 A(9,8,14) 84.6606 -DE/DX = 0.0 ! ! A18 A(10,8,14) 104.4868 -DE/DX = 0.0 ! ! A19 A(1,11,12) 91.3301 -DE/DX = 0.0 ! ! A20 A(1,11,13) 90.787 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.1178 -DE/DX = 0.0 ! ! A22 A(12,11,13) 115.1609 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.0559 -DE/DX = 0.0 ! ! A24 A(13,11,14) 119.9697 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.1178 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.785 -DE/DX = 0.0 ! ! A27 A(8,14,16) 91.334 -DE/DX = 0.0 ! ! A28 A(11,14,15) 119.97 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.055 -DE/DX = 0.0 ! ! A30 A(15,14,16) 115.1606 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -160.6222 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.1074 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -6.5543 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -172.8247 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 108.3515 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -57.9189 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 166.6684 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 51.4776 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -70.7655 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 52.718 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -62.4728 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 175.2841 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -73.0869 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 171.7223 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 49.4791 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) 166.3696 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0015 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0011 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) -166.367 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -33.1071 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 172.8274 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 57.9202 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 160.6229 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 6.5573 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -108.3498 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -49.4903 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -171.7329 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 73.0764 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 70.7533 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -51.4894 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -166.68 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -175.2963 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 62.4611 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.7296 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) 0.006 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 102.5169 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -103.2344 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 103.242 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -154.2472 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0016 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -102.5071 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0038 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 26 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 20 14:30:35 2015.